============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 5 0.900 41.560 41.296 54.936 -99.200 -91.000 HIS 13 0.900 38.574 39.994 80.050 -99.200 -91.000 HIS 17 0.900 34.212 37.580 78.784 -99.200 -91.000 PHE 21 1.000 30.874 42.116 67.694 -99.200 -91.000 TYR 28 0.840 13.602 36.169 66.687 -99.200 -91.000 PHE 38 1.000 27.262 37.627 75.727 -99.200 -91.000 HIS 43 0.900 22.301 40.547 86.448 -99.200 -91.000 TYR 49 0.840 25.805 49.347 77.527 -99.200 -91.000 HIS 67 0.900 11.983 38.159 72.678 -99.200 -91.000 PHE 68 1.000 16.144 39.882 74.489 -99.200 -91.000 TYR 79 0.840 23.438 54.744 70.998 -99.200 -91.000 TYR 105 0.840 20.932 50.639 79.280 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iabB1 ARG 14 HA 0.01 -0.06 0.14 -0.75 4.34 3.68 3iabB1 ARG 14 HB2 0.01 -0.02 0.04 -0.04 1.90 1.89 3iabB1 ARG 14 HB3 0.00 -0.01 0.01 -0.04 1.80 1.77 3iabB1 ARG 14 HG2 0.00 0.02 -0.13 -0.04 1.67 1.52 3iabB1 ARG 14 HG3 0.00 -0.03 0.01 -0.04 1.67 1.62 3iabB1 ARG 14 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 3iabB1 ARG 14 HD3 0.00 0.00 -0.03 -0.04 3.22 3.15 3iabB1 VAL 15 H 0.01 0.16 0.24 -0.55 8.24 8.11 3iabB1 VAL 15 HA 0.00 -0.04 0.20 -0.75 4.13 3.54 3iabB1 VAL 15 HB 0.01 -0.01 0.09 -0.04 2.12 2.17 3iabB1 VAL 15 HG13 0.02 0.04 -0.18 -0.04 0.97 0.80 3iabB1 VAL 15 HG23 0.00 -0.02 -0.01 -0.04 0.95 0.88 3iabB1 THR 16 H 0.02 0.33 0.04 -0.55 8.28 8.12 3iabB1 THR 16 HA -0.01 0.13 0.30 -0.75 4.39 4.05 3iabB1 THR 16 HB -0.03 0.09 0.04 -0.04 4.32 4.38 3iabB1 THR 16 HG23 -0.03 -0.03 -0.15 -0.04 1.22 0.97 3iabB1 LYS 17 H -0.03 0.18 0.12 -0.55 8.42 8.13 3iabB1 LYS 17 HA 0.09 0.16 1.14 -0.75 4.32 4.95 3iabB1 LYS 17 HB2 0.02 0.08 -0.04 -0.04 1.87 1.90 3iabB1 LYS 17 HB3 0.02 0.03 -0.02 -0.04 1.79 1.78 3iabB1 LYS 17 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.45 3iabB1 LYS 17 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.44 3iabB1 LYS 17 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.60 3iabB1 LYS 17 HD3 0.01 0.04 -0.05 -0.04 1.68 1.64 3iabB1 LYS 17 HE2 -0.00 0.04 -0.00 -0.04 2.99 2.98 3iabB1 LYS 17 HE3 -0.00 -0.04 -0.00 -0.04 2.99 2.90 3iabB1 HIS 18 H 0.26 0.50 0.26 -0.55 8.41 8.89 3iabB1 HIS 18 HA -0.02 0.05 0.54 -0.75 4.63 4.46 3iabB1 HIS 18 HB2 -0.01 0.00 0.16 -0.04 3.26 3.37 3iabB1 HIS 18 HB3 -0.02 0.05 0.06 -0.04 3.20 3.26 3iabB1 HIS 18 HD2 -0.01 0.04 -0.17 -0.04 6.97 6.79 3iabB1 HIS 18 HE1 -0.01 -0.02 -0.06 -0.04 7.75 7.62 3iabB1 PRO 19 HA -0.00 0.09 0.52 -0.51 4.44 4.53 3iabB1 PRO 19 HB2 -0.06 0.05 0.07 -0.04 2.28 2.30 3iabB1 PRO 19 HB3 -0.05 0.00 0.11 -0.04 2.02 2.05 3iabB1 PRO 19 HG2 -0.02 0.05 -0.04 -0.04 2.03 1.98 3iabB1 PRO 19 HG3 -0.04 0.02 0.06 -0.04 2.03 2.02 3iabB1 PRO 19 HD2 0.04 0.05 0.19 -0.04 3.68 3.92 3iabB1 PRO 19 HD3 -0.05 0.16 0.21 -0.04 3.65 3.93 3iabB1 SER 20 H -0.04 0.05 0.10 -0.55 8.46 8.03 3iabB1 SER 20 HA -0.00 0.16 0.49 -0.75 4.49 4.39 3iabB1 SER 20 HB2 0.01 0.08 0.02 -0.04 3.95 4.02 3iabB1 SER 20 HB3 0.00 -0.01 0.03 -0.04 3.93 3.91 3iabB1 LEU 21 H -0.00 0.17 0.19 -0.55 8.37 8.17 3iabB1 LEU 21 HA -0.02 0.08 0.63 -0.75 4.35 4.30 3iabB1 LEU 21 HB2 -0.00 -0.01 0.15 -0.04 1.64 1.73 3iabB1 LEU 21 HB3 -0.00 -0.02 -0.03 -0.04 1.64 1.55 3iabB1 LEU 21 HG -0.01 0.05 0.03 -0.04 1.64 1.67 3iabB1 LEU 21 HD13 -0.01 -0.00 -0.00 -0.04 0.93 0.87 3iabB1 LEU 21 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 3iabB1 LYS 22 H -0.02 0.20 0.05 -0.55 8.42 8.10 3iabB1 LYS 22 HA 0.03 0.17 0.84 -0.75 4.32 4.61 3iabB1 LYS 22 HB2 -0.04 0.00 0.14 -0.04 1.87 1.93 3iabB1 LYS 22 HB3 0.07 -0.01 -0.06 -0.04 1.79 1.76 3iabB1 LYS 22 HG2 0.02 0.01 -0.22 -0.04 1.46 1.22 3iabB1 LYS 22 HG3 -0.08 0.11 -0.57 -0.04 1.46 0.88 3iabB1 LYS 22 HD2 -0.30 -0.00 -0.04 -0.04 1.69 1.31 3iabB1 LYS 22 HD3 -0.65 -0.01 -0.09 -0.04 1.68 0.89 3iabB1 LYS 22 HE2 -0.90 -0.02 -0.06 -0.04 2.99 1.97 3iabB1 LYS 22 HE3 -0.43 -0.04 -0.11 -0.04 2.99 2.37 3iabB1 THR 23 H 0.02 0.21 -0.05 -0.55 8.28 7.91 3iabB1 THR 23 HA 0.01 0.11 0.52 -0.75 4.39 4.28 3iabB1 THR 23 HB 0.01 0.00 0.19 -0.04 4.32 4.48 3iabB1 THR 23 HG23 0.01 0.00 -0.04 -0.04 1.22 1.16 3iabB1 LEU 24 H 0.03 0.47 0.21 -0.55 8.37 8.53 3iabB1 LEU 24 HA 0.03 0.12 0.86 -0.75 4.35 4.61 3iabB1 LEU 24 HB2 0.04 0.05 -0.02 -0.04 1.64 1.67 3iabB1 LEU 24 HB3 0.04 -0.03 -0.04 -0.04 1.64 1.57 3iabB1 LEU 24 HG 0.09 -0.10 -0.45 -0.04 1.64 1.13 3iabB1 LEU 24 HD13 0.23 0.02 -0.13 -0.04 0.93 1.01 3iabB1 LEU 24 HD23 0.07 0.02 -0.19 -0.04 0.89 0.75 3iabB1 THR 25 H 0.03 0.09 0.15 -0.55 8.28 8.01 3iabB1 THR 25 HA 0.05 0.24 0.79 -0.75 4.39 4.71 3iabB1 THR 25 HB 0.06 -0.04 0.18 -0.04 4.32 4.48 3iabB1 THR 25 HG23 0.03 0.05 0.00 -0.04 1.22 1.25 3iabB1 HIS 26 H 0.15 0.20 0.16 -0.55 8.41 8.38 3iabB1 HIS 26 HA 0.04 0.12 0.38 -0.75 4.63 4.42 3iabB1 HIS 26 HB2 0.04 0.04 0.14 -0.04 3.26 3.44 3iabB1 HIS 26 HB3 0.04 -0.01 0.13 -0.04 3.20 3.31 3iabB1 HIS 26 HD2 0.08 0.00 0.03 -0.04 6.97 7.04 3iabB1 HIS 26 HE1 -0.03 0.04 -0.05 -0.04 7.75 7.67 3iabB1 LYS 27 H 0.11 0.04 -0.17 -0.55 8.42 7.84 3iabB1 LYS 27 HA 0.03 0.18 0.46 -0.75 4.32 4.24 3iabB1 LYS 27 HB2 0.03 -0.08 0.03 -0.04 1.87 1.81 3iabB1 LYS 27 HB3 0.01 0.15 0.01 -0.04 1.79 1.91 3iabB1 LYS 27 HG2 0.10 0.10 0.02 -0.04 1.46 1.63 3iabB1 LYS 27 HG3 0.13 -0.14 0.03 -0.04 1.46 1.44 3iabB1 LYS 27 HD2 0.03 -0.07 0.02 -0.04 1.69 1.64 3iabB1 LYS 27 HD3 0.02 0.17 0.03 -0.04 1.68 1.86 3iabB1 LYS 27 HE2 0.04 0.05 0.02 -0.04 2.99 3.07 3iabB1 LYS 27 HE3 0.05 -0.08 0.02 -0.04 2.99 2.93 3iabB1 GLN 28 H 0.01 0.02 -0.31 -0.55 8.47 7.65 3iabB1 GLN 28 HA -0.03 0.13 0.51 -0.75 4.36 4.22 3iabB1 GLN 28 HB2 0.01 0.02 0.16 -0.04 2.15 2.31 3iabB1 GLN 28 HB3 0.01 0.04 -0.01 -0.04 2.02 2.02 3iabB1 GLN 28 HG2 -0.01 0.07 0.01 -0.04 2.40 2.44 3iabB1 GLN 28 HG3 0.00 -0.06 0.02 -0.04 2.39 2.32 3iabB1 GLN 28 HE21 0.02 0.14 0.05 -0.04 6.97 7.14 3iabB1 GLN 28 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 3iabB1 ILE 29 H -0.04 0.40 -0.20 -0.55 8.25 7.86 3iabB1 ILE 29 HA -0.00 0.03 0.36 -0.75 4.18 3.81 3iabB1 ILE 29 HB -0.24 0.16 0.10 -0.04 1.89 1.87 3iabB1 ILE 29 HG12 -0.01 -0.02 -0.02 -0.04 1.49 1.40 3iabB1 ILE 29 HG13 -0.01 0.02 -0.09 -0.04 1.21 1.09 3iabB1 ILE 29 HG23 -0.26 -0.01 -0.06 -0.04 0.93 0.57 3iabB1 ILE 29 HD13 -0.00 -0.02 -0.13 -0.04 0.88 0.68 3iabB1 HIS 30 H -0.01 0.20 -0.54 -0.55 8.41 7.52 3iabB1 HIS 30 HA 0.06 0.16 0.73 -0.75 4.63 4.84 3iabB1 HIS 30 HB2 -0.12 0.07 0.05 -0.04 3.26 3.22 3iabB1 HIS 30 HB3 -0.13 -0.01 0.13 -0.04 3.20 3.14 3iabB1 HIS 30 HD2 -0.70 0.22 0.03 -0.04 6.97 6.47 3iabB1 HIS 30 HE1 -0.05 -0.03 -0.02 -0.04 7.75 7.60 3iabB1 THR 31 H 0.08 0.33 -0.32 -0.55 8.28 7.82 3iabB1 THR 31 HA 0.21 0.21 0.93 -0.75 4.39 4.98 3iabB1 THR 31 HB -0.14 -0.03 0.19 -0.04 4.32 4.31 3iabB1 THR 31 HG23 -0.07 0.00 -0.11 -0.04 1.22 1.00 3iabB1 THR 32 H 0.02 0.21 0.01 -0.55 8.28 7.97 3iabB1 THR 32 HA -0.25 0.26 1.00 -0.75 4.39 4.65 3iabB1 THR 32 HB -0.11 0.00 0.03 -0.04 4.32 4.20 3iabB1 THR 32 HG23 -0.65 -0.03 -0.20 -0.04 1.22 0.30 3iabB1 ILE 33 H -0.45 0.81 0.40 -0.55 8.25 8.46 3iabB1 ILE 33 HA -0.36 0.17 0.89 -0.75 4.18 4.12 3iabB1 ILE 33 HB -0.39 0.01 0.09 -0.04 1.89 1.55 3iabB1 ILE 33 HG12 -0.98 0.03 -0.09 -0.04 1.49 0.40 3iabB1 ILE 33 HG13 -1.28 0.03 -0.36 -0.04 1.21 -0.45 3iabB1 ILE 33 HG23 -0.19 -0.03 -0.20 -0.04 0.93 0.47 3iabB1 ILE 33 HD13 -0.44 0.02 -0.22 -0.04 0.88 0.20 3iabB1 PHE 34 H 0.05 0.22 0.12 -0.55 8.34 8.19 3iabB1 PHE 34 HA -0.07 0.23 0.99 -0.75 4.62 5.02 3iabB1 PHE 34 HB2 -0.05 -0.02 0.10 -0.04 3.15 3.14 3iabB1 PHE 34 HB3 -0.04 0.01 -0.05 -0.04 3.06 2.93 3iabB1 PHE 34 HD2 -0.05 0.02 -0.10 -0.04 7.28 7.10 3iabB1 PHE 34 HE2 -0.04 0.02 -0.13 -0.04 7.38 7.18 3iabB1 PHE 34 HZ -0.04 -0.03 -0.14 -0.04 7.32 7.07 3iabB1 VAL 35 H 0.03 0.81 0.30 -0.55 8.24 8.82 3iabB1 VAL 35 HA 0.01 0.08 0.79 -0.75 4.13 4.26 3iabB1 VAL 35 HB 0.01 -0.03 0.08 -0.04 2.12 2.14 3iabB1 VAL 35 HG13 0.01 0.00 -0.16 -0.04 0.97 0.79 3iabB1 VAL 35 HG23 -0.05 0.01 -0.13 -0.04 0.95 0.74 3iabB1 LYS 36 H 0.02 0.15 0.19 -0.55 8.42 8.23 3iabB1 LYS 36 HA 0.03 0.17 0.74 -0.75 4.32 4.50 3iabB1 LYS 36 HB2 0.02 -0.02 0.12 -0.04 1.87 1.94 3iabB1 LYS 36 HB3 0.01 -0.15 0.11 -0.04 1.79 1.72 3iabB1 LYS 36 HG2 0.01 0.04 -0.02 -0.04 1.46 1.46 3iabB1 LYS 36 HG3 0.02 0.11 -0.04 -0.04 1.46 1.51 3iabB1 LYS 36 HD2 0.01 0.04 0.01 -0.04 1.69 1.70 3iabB1 LYS 36 HD3 0.00 -0.07 0.02 -0.04 1.68 1.60 3iabB1 LYS 36 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.93 3iabB1 LYS 36 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.97 3iabB1 SER 37 H 0.02 0.17 0.15 -0.55 8.46 8.25 3iabB1 SER 37 HA 0.02 0.10 0.44 -0.75 4.49 4.30 3iabB1 SER 37 HB2 0.01 0.02 0.05 -0.04 3.95 3.99 3iabB1 SER 37 HB3 0.01 0.06 0.02 -0.04 3.93 3.99 3iabB1 THR 38 H 0.01 -0.01 -0.20 -0.55 8.28 7.53 3iabB1 THR 38 HA 0.01 0.12 0.35 -0.75 4.39 4.12 3iabB1 THR 38 HB 0.01 0.03 0.00 -0.04 4.32 4.32 3iabB1 THR 38 HG23 0.01 -0.00 0.00 -0.04 1.22 1.19 3iabB1 THR 39 H 0.02 0.01 -0.42 -0.55 8.28 7.34 3iabB1 THR 39 HA 0.02 0.02 0.31 -0.75 4.39 3.99 3iabB1 THR 39 HB 0.02 0.12 0.07 -0.04 4.32 4.49 3iabB1 THR 39 HG23 0.00 0.06 -0.08 -0.04 1.22 1.16 3iabB1 PRO 40 HA 0.06 0.17 0.66 -0.51 4.44 4.82 3iabB1 PRO 40 HB2 0.04 -0.23 0.02 -0.04 2.28 2.06 3iabB1 PRO 40 HB3 0.04 0.07 0.15 -0.04 2.02 2.24 3iabB1 PRO 40 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 3iabB1 PRO 40 HG3 0.02 0.16 0.11 -0.04 2.03 2.28 3iabB1 PRO 40 HD2 0.02 -0.01 0.19 -0.04 3.68 3.84 3iabB1 PRO 40 HD3 0.02 0.20 0.19 -0.04 3.65 4.02 3iabB1 TYR 41 H 0.16 0.17 0.16 -0.55 8.29 8.23 3iabB1 TYR 41 HA -0.00 0.16 0.25 -0.75 4.56 4.21 3iabB1 TYR 41 HB2 -0.01 0.07 0.13 -0.04 3.06 3.21 3iabB1 TYR 41 HB3 -0.02 -0.05 0.16 -0.04 2.98 3.03 3iabB1 TYR 41 HD2 -0.03 -0.01 -0.06 -0.04 7.15 7.02 3iabB1 TYR 41 HE2 -0.06 0.02 -0.15 -0.04 6.85 6.62 3iabB1 VAL 42 H 0.10 0.12 0.00 -0.55 8.24 7.91 3iabB1 VAL 42 HA -0.13 0.11 0.40 -0.75 4.13 3.76 3iabB1 VAL 42 HB 0.02 0.01 0.04 -0.04 2.12 2.16 3iabB1 VAL 42 HG13 -0.01 0.02 -0.01 -0.04 0.97 0.93 3iabB1 VAL 42 HG23 0.10 0.02 0.05 -0.04 0.95 1.07 3iabB1 SER 43 H 0.00 0.07 -0.27 -0.55 8.46 7.71 3iabB1 SER 43 HA 0.00 0.06 0.44 -0.75 4.49 4.23 3iabB1 SER 43 HB2 0.01 -0.04 0.08 -0.04 3.95 3.97 3iabB1 SER 43 HB3 0.00 0.18 0.04 -0.04 3.93 4.11 3iabB1 ALA 44 H -0.06 0.38 -0.37 -0.55 8.40 7.80 3iabB1 ALA 44 HA -0.04 0.04 0.46 -0.75 4.34 4.05 3iabB1 ALA 44 HB3 -0.09 0.05 0.02 -0.04 1.41 1.35 3iabB1 LEU 45 H -0.20 0.36 -0.03 -0.55 8.37 7.96 3iabB1 LEU 45 HA 0.06 0.04 0.47 -0.75 4.35 4.17 3iabB1 LEU 45 HB2 -0.17 0.05 0.24 -0.04 1.64 1.73 3iabB1 LEU 45 HB3 -0.16 0.00 -0.01 -0.04 1.64 1.43 3iabB1 LEU 45 HG -0.77 0.10 -0.01 -0.04 1.64 0.91 3iabB1 LEU 45 HD13 -0.35 -0.01 -0.02 -0.04 0.93 0.50 3iabB1 LEU 45 HD23 -0.62 0.00 0.00 -0.04 0.89 0.23 3iabB1 LYS 46 H -0.02 0.70 -0.01 -0.55 8.42 8.54 3iabB1 LYS 46 HA 0.05 -0.00 0.34 -0.75 4.32 3.95 3iabB1 LYS 46 HB2 0.02 0.10 0.14 -0.04 1.87 2.09 3iabB1 LYS 46 HB3 0.03 -0.02 -0.00 -0.04 1.79 1.76 3iabB1 LYS 46 HG2 0.02 -0.02 0.04 -0.04 1.46 1.45 3iabB1 LYS 46 HG3 -0.00 0.07 0.05 -0.04 1.46 1.54 3iabB1 LYS 46 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 3iabB1 LYS 46 HD3 0.02 0.01 -0.01 -0.04 1.68 1.65 3iabB1 LYS 46 HE2 0.01 0.01 -0.02 -0.04 2.99 2.96 3iabB1 LYS 46 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.86 3iabB1 ARG 47 H 0.03 0.39 -0.34 -0.55 8.46 8.00 3iabB1 ARG 47 HA 0.13 0.00 0.36 -0.75 4.34 4.08 3iabB1 ARG 47 HB2 0.04 0.12 0.14 -0.04 1.90 2.15 3iabB1 ARG 47 HB3 -0.00 0.06 0.07 -0.04 1.80 1.89 3iabB1 ARG 47 HG2 0.13 0.01 -0.08 -0.04 1.67 1.69 3iabB1 ARG 47 HG3 0.18 -0.03 0.04 -0.04 1.67 1.81 3iabB1 ARG 47 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.11 3iabB1 ARG 47 HD3 0.08 0.00 0.00 -0.04 3.22 3.27 3iabB1 ILE 48 H 0.04 0.53 -0.14 -0.55 8.25 8.13 3iabB1 ILE 48 HA -0.06 0.04 0.44 -0.75 4.18 3.84 3iabB1 ILE 48 HB 0.04 0.06 0.15 -0.04 1.89 2.10 3iabB1 ILE 48 HG12 -0.24 -0.04 -0.03 -0.04 1.49 1.14 3iabB1 ILE 48 HG13 -0.10 0.15 0.08 -0.04 1.21 1.30 3iabB1 ILE 48 HG23 -0.59 -0.01 -0.11 -0.04 0.93 0.18 3iabB1 ILE 48 HD13 -0.14 -0.04 -0.10 -0.04 0.88 0.56 3iabB1 ASN 49 H 0.21 0.65 -0.02 -0.55 8.53 8.82 3iabB1 ASN 49 HA 0.22 0.01 0.42 -0.75 4.76 4.66 3iabB1 ASN 49 HB2 0.12 0.15 0.16 -0.04 2.88 3.27 3iabB1 ASN 49 HB3 0.11 -0.04 -0.02 -0.04 2.79 2.80 3iabB1 ASN 49 HD21 0.04 -0.05 -0.09 -0.04 7.03 6.89 3iabB1 ASN 49 HD22 0.07 -0.05 -0.15 -0.04 7.74 7.58 3iabB1 LYS 50 H 0.12 0.54 -0.16 -0.55 8.42 8.37 3iabB1 LYS 50 HA 0.05 -0.03 0.38 -0.75 4.32 3.96 3iabB1 LYS 50 HB2 0.11 0.15 0.11 -0.04 1.87 2.20 3iabB1 LYS 50 HB3 -0.00 -0.06 0.04 -0.04 1.79 1.73 3iabB1 LYS 50 HG2 0.07 0.34 0.12 -0.04 1.46 1.95 3iabB1 LYS 50 HG3 0.05 -0.06 -0.01 -0.04 1.46 1.40 3iabB1 LYS 50 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 3iabB1 LYS 50 HD3 0.03 -0.03 0.02 -0.04 1.68 1.66 3iabB1 LYS 50 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 3iabB1 LYS 50 HE3 0.05 0.01 -0.00 -0.04 2.99 3.00 3iabB1 PHE 51 H 0.30 0.44 -0.25 -0.55 8.34 8.28 3iabB1 PHE 51 HA -0.03 0.02 0.52 -0.75 4.62 4.38 3iabB1 PHE 51 HB2 -0.06 0.11 0.17 -0.04 3.15 3.33 3iabB1 PHE 51 HB3 -0.08 -0.02 -0.06 -0.04 3.06 2.85 3iabB1 PHE 51 HD2 -0.04 0.18 -0.06 -0.04 7.28 7.31 3iabB1 PHE 51 HE2 -0.03 -0.10 -0.30 -0.04 7.38 6.92 3iabB1 PHE 51 HZ -0.02 0.00 -0.03 -0.04 7.32 7.23 3iabB1 LEU 52 H 0.10 0.55 -0.11 -0.55 8.37 8.36 3iabB1 LEU 52 HA -0.04 0.04 0.45 -0.75 4.35 4.05 3iabB1 LEU 52 HB2 0.10 0.17 0.19 -0.04 1.64 2.05 3iabB1 LEU 52 HB3 0.06 -0.07 0.00 -0.04 1.64 1.59 3iabB1 LEU 52 HG -0.01 0.19 -0.06 -0.04 1.64 1.72 3iabB1 LEU 52 HD13 0.23 -0.03 -0.07 -0.04 0.93 1.01 3iabB1 LEU 52 HD23 -0.05 -0.02 -0.11 -0.04 0.89 0.67 3iabB1 ASP 53 H 0.06 0.45 -0.11 -0.55 8.40 8.25 3iabB1 ASP 53 HA 0.23 0.05 0.52 -0.75 4.63 4.68 3iabB1 ASP 53 HB2 0.04 0.10 0.10 -0.04 2.71 2.91 3iabB1 ASP 53 HB3 0.09 -0.06 0.07 -0.04 2.70 2.75 3iabB1 SER 54 H -0.04 0.42 -0.18 -0.55 8.46 8.12 3iabB1 SER 54 HA -0.03 0.02 0.58 -0.75 4.49 4.31 3iabB1 SER 54 HB2 -0.13 0.01 0.13 -0.04 3.95 3.92 3iabB1 SER 54 HB3 -0.23 0.12 0.15 -0.04 3.93 3.94 3iabB1 VAL 55 H -0.12 0.36 -0.37 -0.55 8.24 7.56 3iabB1 VAL 55 HA -0.10 0.03 0.41 -0.75 4.13 3.71 3iabB1 VAL 55 HB -0.10 0.32 0.14 -0.04 2.12 2.43 3iabB1 VAL 55 HG13 -0.30 0.07 -0.12 -0.04 0.97 0.58 3iabB1 VAL 55 HG23 -0.15 -0.03 -0.03 -0.04 0.95 0.71 3iabB1 HIS 56 H -0.17 0.26 -0.41 -0.55 8.41 7.55 3iabB1 HIS 56 HA -0.02 0.07 0.49 -0.75 4.63 4.42 3iabB1 HIS 56 HB2 -0.02 0.06 0.10 -0.04 3.26 3.37 3iabB1 HIS 56 HB3 -0.01 -0.04 0.03 -0.04 3.20 3.14 3iabB1 HIS 56 HD2 0.00 -0.03 0.04 -0.04 6.97 6.94 3iabB1 HIS 56 HE1 0.02 -0.06 0.02 -0.04 7.75 7.69 3iabB1 LYS 57 H 0.04 0.23 -0.18 -0.55 8.42 7.96 3iabB1 LYS 57 HA 0.01 0.05 0.46 -0.75 4.32 4.08 3iabB1 LYS 57 HB2 -0.05 0.14 0.10 -0.04 1.87 2.02 3iabB1 LYS 57 HB3 -0.03 -0.05 0.07 -0.04 1.79 1.74 3iabB1 LYS 57 HG2 0.00 -0.04 0.04 -0.04 1.46 1.42 3iabB1 LYS 57 HG3 0.03 0.02 0.11 -0.04 1.46 1.57 3iabB1 LYS 57 HD2 -0.05 0.04 0.07 -0.04 1.69 1.71 3iabB1 LYS 57 HD3 -0.03 -0.05 0.03 -0.04 1.68 1.59 3iabB1 LYS 57 HE2 0.00 0.08 0.03 -0.04 2.99 3.06 3iabB1 LYS 57 HE3 -0.03 -0.04 0.01 -0.04 2.99 2.90 3iabB1 GLN 58 H -0.05 0.24 -0.22 -0.55 8.47 7.90 3iabB1 GLN 58 HA -0.05 0.02 0.44 -0.75 4.36 4.02 3iabB1 GLN 58 HB2 -0.07 0.05 0.08 -0.04 2.15 2.16 3iabB1 GLN 58 HB3 -0.05 -0.05 -0.02 -0.04 2.02 1.86 3iabB1 GLN 58 HG2 -0.10 0.07 0.02 -0.04 2.40 2.35 3iabB1 GLN 58 HG3 -0.06 0.12 -0.06 -0.04 2.39 2.35 3iabB1 GLN 58 HE21 -0.39 -0.07 -0.02 -0.04 6.97 6.45 3iabB1 GLN 58 HE22 -0.26 0.03 -0.02 -0.04 7.69 7.39 3iabB1 GLY 59 H -0.04 0.34 -0.32 -0.55 8.43 7.87 3iabB1 GLY 59 HA2 -0.02 0.05 0.27 -0.51 4.01 3.80 3iabB1 GLY 59 HA3 -0.02 0.03 0.48 -0.51 4.01 3.99 3iabB1 SER 60 H -0.10 0.50 0.15 -0.55 8.46 8.47 3iabB1 SER 60 HA -0.14 0.09 0.73 -0.75 4.49 4.42 3iabB1 SER 60 HB2 -0.21 0.05 -0.14 -0.04 3.95 3.62 3iabB1 SER 60 HB3 -0.25 0.09 0.00 -0.04 3.93 3.73 3iabB1 SER 61 H -0.18 0.10 0.14 -0.55 8.46 7.98 3iabB1 SER 61 HA -0.02 0.14 0.45 -0.75 4.49 4.30 3iabB1 SER 61 HB2 0.15 -0.01 0.03 -0.04 3.95 4.07 3iabB1 SER 61 HB3 0.27 0.02 0.09 -0.04 3.93 4.27 3iabB1 TYR 62 H -0.64 0.06 -0.08 -0.55 8.29 7.08 3iabB1 TYR 62 HA -0.36 0.33 0.98 -0.75 4.56 4.75 3iabB1 TYR 62 HB2 -0.51 -0.03 -0.32 -0.04 3.06 2.16 3iabB1 TYR 62 HB3 -1.73 -0.02 -0.34 -0.04 2.98 0.85 3iabB1 TYR 62 HD2 -0.35 -0.01 -0.30 -0.04 7.15 6.45 3iabB1 TYR 62 HE2 -0.09 -0.00 -0.07 -0.04 6.85 6.65 3iabB1 VAL 63 H -0.07 0.74 0.26 -0.55 8.24 8.62 3iabB1 VAL 63 HA -0.08 0.31 0.97 -0.75 4.13 4.57 3iabB1 VAL 63 HB -0.13 -0.05 0.17 -0.04 2.12 2.08 3iabB1 VAL 63 HG13 -0.18 0.01 -0.18 -0.04 0.97 0.59 3iabB1 VAL 63 HG23 -0.01 0.00 -0.23 -0.04 0.95 0.67 3iabB1 ALA 64 H -0.03 0.39 0.14 -0.55 8.40 8.35 3iabB1 ALA 64 HA -0.04 0.04 0.56 -0.75 4.34 4.14 3iabB1 ALA 64 HB3 -0.02 -0.02 -0.00 -0.04 1.41 1.33 3iabB1 VAL 65 H -0.12 0.63 0.32 -0.55 8.24 8.51 3iabB1 VAL 65 HA -0.27 0.20 1.05 -0.75 4.13 4.35 3iabB1 VAL 65 HB -0.12 0.03 0.22 -0.04 2.12 2.21 3iabB1 VAL 65 HG13 -0.13 -0.03 -0.15 -0.04 0.97 0.63 3iabB1 VAL 65 HG23 -0.23 0.03 -0.12 -0.04 0.95 0.59 3iabB1 LEU 66 H -0.31 0.76 0.36 -0.55 8.37 8.63 3iabB1 LEU 66 HA -0.09 0.33 1.07 -0.75 4.35 4.91 3iabB1 LEU 66 HB2 -0.53 0.08 0.12 -0.04 1.64 1.27 3iabB1 LEU 66 HB3 -0.03 -0.03 -0.03 -0.04 1.64 1.51 3iabB1 LEU 66 HG -0.10 0.02 -0.04 -0.04 1.64 1.48 3iabB1 LEU 66 HD13 -0.30 -0.03 -0.31 -0.04 0.93 0.26 3iabB1 LEU 66 HD23 -0.03 -0.00 -0.11 -0.04 0.89 0.70 3iabB1 GLY 67 H -0.00 0.57 0.26 -0.55 8.43 8.71 3iabB1 GLY 67 HA2 0.04 0.22 0.52 -0.51 4.01 4.28 3iabB1 GLY 67 HA3 0.01 0.06 0.15 -0.51 4.01 3.72 3iabB1 GLY 69 HA2 0.01 0.06 0.27 -0.51 4.01 3.85 3iabB1 GLY 69 HA3 0.02 -0.08 0.33 -0.51 4.01 3.77 3iabB1 LYS 70 H 0.01 0.16 0.15 -0.55 8.42 8.19 3iabB1 LYS 70 HA 0.01 0.08 0.35 -0.75 4.32 4.01 3iabB1 LYS 70 HB2 0.01 0.03 0.18 -0.04 1.87 2.05 3iabB1 LYS 70 HB3 0.01 -0.05 0.10 -0.04 1.79 1.82 3iabB1 LYS 70 HG2 0.01 0.01 0.00 -0.04 1.46 1.45 3iabB1 LYS 70 HG3 0.01 0.02 0.10 -0.04 1.46 1.54 3iabB1 LYS 70 HD2 0.01 0.02 0.04 -0.04 1.69 1.72 3iabB1 LYS 70 HD3 0.01 -0.05 0.01 -0.04 1.68 1.61 3iabB1 LYS 70 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 3iabB1 LYS 70 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 3iabB1 ALA 71 H 0.02 0.12 -0.39 -0.55 8.40 7.60 3iabB1 ALA 71 HA 0.03 0.13 0.35 -0.75 4.34 4.09 3iabB1 ALA 71 HB3 0.03 -0.02 -0.13 -0.04 1.41 1.25 3iabB1 VAL 72 H 0.02 0.63 -0.33 -0.55 8.24 8.01 3iabB1 VAL 72 HA 0.02 -0.01 0.18 -0.75 4.13 3.57 3iabB1 VAL 72 HB 0.02 0.12 0.08 -0.04 2.12 2.29 3iabB1 VAL 72 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.74 3iabB1 VAL 72 HG23 0.02 0.03 -0.22 -0.04 0.95 0.74 3iabB1 GLU 73 H 0.02 0.23 -0.13 -0.55 8.60 8.18 3iabB1 GLU 73 HA 0.03 0.07 0.31 -0.75 4.29 3.94 3iabB1 GLU 73 HB2 0.02 0.04 0.09 -0.04 2.09 2.19 3iabB1 GLU 73 HB3 0.02 0.02 0.08 -0.04 1.99 2.07 3iabB1 GLU 73 HG2 0.02 -0.02 -0.19 -0.04 2.34 2.12 3iabB1 GLU 73 HG3 0.02 0.00 0.01 -0.04 2.34 2.33 3iabB1 LYS 74 H 0.04 0.19 -0.20 -0.55 8.42 7.90 3iabB1 LYS 74 HA 0.09 0.02 0.39 -0.75 4.32 4.06 3iabB1 LYS 74 HB2 0.06 -0.00 0.07 -0.04 1.87 1.96 3iabB1 LYS 74 HB3 0.06 0.12 0.07 -0.04 1.79 1.99 3iabB1 LYS 74 HG2 0.11 -0.01 -0.26 -0.04 1.46 1.26 3iabB1 LYS 74 HG3 0.20 -0.09 -0.02 -0.04 1.46 1.52 3iabB1 LYS 74 HD2 0.10 -0.02 -0.15 -0.04 1.69 1.58 3iabB1 LYS 74 HD3 0.07 -0.02 -0.01 -0.04 1.68 1.68 3iabB1 LYS 74 HE2 0.04 -0.08 -0.05 -0.04 2.99 2.86 3iabB1 LYS 74 HE3 0.04 -0.09 -0.10 -0.04 2.99 2.80 3iabB1 THR 75 H 0.04 0.61 -0.12 -0.55 8.28 8.26 3iabB1 THR 75 HA 0.02 0.01 0.36 -0.75 4.39 4.02 3iabB1 THR 75 HB 0.02 0.13 0.05 -0.04 4.32 4.48 3iabB1 THR 75 HG23 -0.01 -0.02 -0.24 -0.04 1.22 0.90 3iabB1 LEU 76 H 0.04 0.57 -0.17 -0.55 8.37 8.27 3iabB1 LEU 76 HA 0.04 0.03 0.46 -0.75 4.35 4.13 3iabB1 LEU 76 HB2 0.04 0.12 0.10 -0.04 1.64 1.86 3iabB1 LEU 76 HB3 0.04 -0.05 -0.01 -0.04 1.64 1.58 3iabB1 LEU 76 HG 0.02 0.09 0.01 -0.04 1.64 1.72 3iabB1 LEU 76 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.79 3iabB1 LEU 76 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.80 3iabB1 ALA 77 H 0.08 0.56 -0.10 -0.55 8.40 8.40 3iabB1 ALA 77 HA 0.10 0.00 0.43 -0.75 4.34 4.13 3iabB1 ALA 77 HB3 0.11 0.03 0.10 -0.04 1.41 1.61 3iabB1 LEU 78 H 0.15 0.48 -0.37 -0.55 8.37 8.08 3iabB1 LEU 78 HA 0.21 -0.00 0.52 -0.75 4.35 4.33 3iabB1 LEU 78 HB2 0.06 0.26 0.13 -0.04 1.64 2.06 3iabB1 LEU 78 HB3 0.10 -0.05 -0.03 -0.04 1.64 1.62 3iabB1 LEU 78 HG 0.09 0.10 0.02 -0.04 1.64 1.80 3iabB1 LEU 78 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.77 3iabB1 LEU 78 HD23 -0.42 -0.01 -0.06 -0.04 0.89 0.35 3iabB1 GLY 79 H 0.10 0.41 -0.09 -0.55 8.43 8.31 3iabB1 GLY 79 HA2 0.13 0.01 0.38 -0.51 4.01 4.02 3iabB1 GLY 79 HA3 0.08 0.08 0.28 -0.51 4.01 3.94 3iabB1 CYS 80 H 0.14 0.38 -0.46 -0.55 8.50 8.02 3iabB1 CYS 80 HA 0.08 0.05 0.52 -0.75 4.58 4.48 3iabB1 CYS 80 HB2 0.12 0.19 0.12 -0.04 2.97 3.35 3iabB1 CYS 80 HB3 0.07 -0.06 0.02 -0.04 2.97 2.96 3iabB1 HIS 81 H 0.28 0.38 -0.22 -0.55 8.41 8.31 3iabB1 HIS 81 HA 0.04 -0.01 0.49 -0.75 4.63 4.40 3iabB1 HIS 81 HB2 0.17 0.00 0.14 -0.04 3.26 3.53 3iabB1 HIS 81 HB3 0.11 0.21 0.24 -0.04 3.20 3.71 3iabB1 HIS 81 HD2 0.01 -0.02 0.01 -0.04 6.97 6.93 3iabB1 HIS 81 HE1 -0.59 0.02 -0.11 -0.04 7.75 7.03 3iabB1 PHE 82 H 0.44 0.47 -0.09 -0.55 8.34 8.61 3iabB1 PHE 82 HA -0.07 0.05 0.35 -0.75 4.62 4.20 3iabB1 PHE 82 HB2 0.07 0.06 0.03 -0.04 3.15 3.27 3iabB1 PHE 82 HB3 0.05 0.03 -0.10 -0.04 3.06 2.99 3iabB1 PHE 82 HD2 0.10 0.19 -0.03 -0.04 7.28 7.50 3iabB1 PHE 82 HE2 0.02 -0.02 -0.06 -0.04 7.38 7.27 3iabB1 PHE 82 HZ 0.02 0.02 0.02 -0.04 7.32 7.34 3iabB1 GLN 83 H 0.15 0.37 -0.30 -0.55 8.47 8.14 3iabB1 GLN 83 HA 0.08 0.25 0.48 -0.75 4.36 4.41 3iabB1 GLN 83 HB2 0.08 0.11 0.15 -0.04 2.15 2.44 3iabB1 GLN 83 HB3 0.06 -0.01 0.13 -0.04 2.02 2.15 3iabB1 GLN 83 HG2 0.02 -0.03 -0.04 -0.04 2.40 2.32 3iabB1 GLN 83 HG3 0.04 0.06 0.15 -0.04 2.39 2.59 3iabB1 GLN 83 HE21 0.00 -0.04 0.01 -0.04 6.97 6.91 3iabB1 GLN 83 HE22 0.01 -0.02 0.08 -0.04 7.69 7.72 3iabB1 ASP 84 H -0.00 0.31 -0.28 -0.55 8.40 7.88 3iabB1 ASP 84 HA -0.01 0.16 0.68 -0.75 4.63 4.70 3iabB1 ASP 84 HB2 -0.02 0.07 0.23 -0.04 2.71 2.94 3iabB1 ASP 84 HB3 -0.01 -0.04 0.03 -0.04 2.70 2.63 3iabB1 GLN 85 H -0.15 0.35 0.19 -0.55 8.47 8.31 3iabB1 GLN 85 HA -0.09 0.06 0.41 -0.75 4.36 3.98 3iabB1 GLN 85 HB2 -0.40 0.13 0.21 -0.04 2.15 2.05 3iabB1 GLN 85 HB3 -0.26 -0.03 0.07 -0.04 2.02 1.77 3iabB1 GLN 85 HG2 -0.03 -0.04 0.05 -0.04 2.40 2.34 3iabB1 GLN 85 HG3 -0.05 -0.00 0.07 -0.04 2.39 2.36 3iabB1 GLN 85 HE21 0.00 -0.00 0.01 -0.04 6.97 6.94 3iabB1 GLN 85 HE22 0.02 -0.01 0.04 -0.04 7.69 7.69 3iabB1 LYS 86 H -0.16 0.15 -0.44 -0.55 8.42 7.42 3iabB1 LYS 86 HA -0.08 0.15 0.79 -0.75 4.32 4.43 3iabB1 LYS 86 HB2 -0.22 -0.03 0.05 -0.04 1.87 1.63 3iabB1 LYS 86 HB3 -0.02 -0.01 0.14 -0.04 1.79 1.86 3iabB1 LYS 86 HG2 -0.12 0.05 -0.01 -0.04 1.46 1.34 3iabB1 LYS 86 HG3 -0.39 -0.05 -0.36 -0.04 1.46 0.62 3iabB1 LYS 86 HD2 -0.54 -0.05 -0.09 -0.04 1.69 0.97 3iabB1 LYS 86 HD3 -0.06 0.01 -0.03 -0.04 1.68 1.56 3iabB1 LYS 86 HE2 -0.03 0.02 -0.04 -0.04 2.99 2.90 3iabB1 LYS 86 HE3 -0.03 -0.02 -0.08 -0.04 2.99 2.82 3iabB1 ASN 87 H -0.03 0.17 -0.42 -0.55 8.53 7.70 3iabB1 ASN 87 HA 0.01 0.25 0.34 -0.75 4.76 4.61 3iabB1 ASN 87 HB2 0.01 -0.01 -0.19 -0.04 2.88 2.65 3iabB1 ASN 87 HB3 0.01 -0.06 0.16 -0.04 2.79 2.86 3iabB1 ASN 87 HD21 -0.00 -0.05 0.04 -0.04 7.03 6.97 3iabB1 ASN 87 HD22 0.00 -0.03 0.04 -0.04 7.74 7.71 3iabB1 LYS 88 H 0.07 0.38 -0.01 -0.55 8.42 8.30 3iabB1 LYS 88 HA 0.09 0.16 0.91 -0.75 4.32 4.73 3iabB1 LYS 88 HB2 0.17 -0.16 -0.29 -0.04 1.87 1.55 3iabB1 LYS 88 HB3 0.14 0.10 0.01 -0.04 1.79 2.00 3iabB1 LYS 88 HG2 0.16 0.22 -0.21 -0.04 1.46 1.60 3iabB1 LYS 88 HG3 0.34 -0.17 -0.09 -0.04 1.46 1.49 3iabB1 LYS 88 HD2 0.14 0.07 0.07 -0.04 1.69 1.93 3iabB1 LYS 88 HD3 0.12 0.06 0.04 -0.04 1.68 1.85 3iabB1 LYS 88 HE2 0.12 0.25 0.02 -0.04 2.99 3.34 3iabB1 LYS 88 HE3 0.22 -0.12 -0.02 -0.04 2.99 3.04 3iabB1 LYS 89 H 0.09 0.23 0.15 -0.55 8.42 8.34 3iabB1 LYS 89 HA 0.02 0.11 0.76 -0.75 4.32 4.45 3iabB1 LYS 89 HB2 -0.05 -0.05 0.15 -0.04 1.87 1.89 3iabB1 LYS 89 HB3 -0.08 -0.01 0.03 -0.04 1.79 1.69 3iabB1 LYS 89 HG2 -0.02 -0.01 -0.01 -0.04 1.46 1.38 3iabB1 LYS 89 HG3 0.02 0.04 -0.05 -0.04 1.46 1.44 3iabB1 LYS 89 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 3iabB1 LYS 89 HD3 -0.04 -0.05 0.01 -0.04 1.68 1.56 3iabB1 LYS 89 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 3iabB1 LYS 89 HE3 0.05 0.10 0.04 -0.04 2.99 3.14 3iabB1 ILE 90 H 0.02 0.22 0.18 -0.55 8.25 8.12 3iabB1 ILE 90 HA 0.16 0.27 1.22 -0.75 4.18 5.07 3iabB1 ILE 90 HB 0.05 0.09 -0.04 -0.04 1.89 1.95 3iabB1 ILE 90 HG12 0.05 0.05 0.05 -0.04 1.49 1.60 3iabB1 ILE 90 HG13 0.02 -0.05 0.04 -0.04 1.21 1.18 3iabB1 ILE 90 HG23 0.09 -0.01 -0.23 -0.04 0.93 0.73 3iabB1 ILE 90 HD13 0.04 0.02 -0.10 -0.04 0.88 0.80 3iabB1 GLU 91 H 0.14 0.40 0.30 -0.55 8.60 8.89 3iabB1 GLU 91 HA -0.07 0.15 0.89 -0.75 4.29 4.50 3iabB1 GLU 91 HB2 0.19 -0.04 0.13 -0.04 2.09 2.33 3iabB1 GLU 91 HB3 -0.00 -0.00 -0.00 -0.04 1.99 1.94 3iabB1 GLU 91 HG2 -0.07 0.04 0.02 -0.04 2.34 2.29 3iabB1 GLU 91 HG3 -0.02 0.01 -0.10 -0.04 2.34 2.19 3iabB1 VAL 92 H -0.24 0.22 0.15 -0.55 8.24 7.82 3iabB1 VAL 92 HA 0.01 0.23 1.07 -0.75 4.13 4.69 3iabB1 VAL 92 HB -0.08 -0.03 0.09 -0.04 2.12 2.06 3iabB1 VAL 92 HG13 -0.01 -0.00 -0.14 -0.04 0.97 0.77 3iabB1 VAL 92 HG23 -0.01 0.01 -0.25 -0.04 0.95 0.66 3iabB1 TYR 93 H 0.16 0.81 0.37 -0.55 8.29 9.07 3iabB1 TYR 93 HA -0.02 0.16 0.99 -0.75 4.56 4.93 3iabB1 TYR 93 HB2 -0.04 -0.05 0.11 -0.04 3.06 3.04 3iabB1 TYR 93 HB3 -0.02 0.05 0.03 -0.04 2.98 2.99 3iabB1 TYR 93 HD2 -0.04 0.06 -0.10 -0.04 7.15 7.02 3iabB1 TYR 93 HE2 -0.06 -0.01 -0.08 -0.04 6.85 6.66 3iabB1 THR 94 H 0.08 0.18 0.21 -0.55 8.28 8.20 3iabB1 THR 94 HA 0.04 0.24 1.07 -0.75 4.39 4.99 3iabB1 THR 94 HB 0.02 0.05 0.06 -0.04 4.32 4.41 3iabB1 THR 94 HG23 0.01 0.00 -0.04 -0.04 1.22 1.15 3iabB1 LYS 95 H 0.03 0.87 0.39 -0.55 8.42 9.16 3iabB1 LYS 95 HA 0.03 0.17 0.95 -0.75 4.32 4.72 3iabB1 LYS 95 HB2 0.03 -0.05 -0.34 -0.04 1.87 1.47 3iabB1 LYS 95 HB3 0.02 0.06 -0.17 -0.04 1.79 1.67 3iabB1 LYS 95 HG2 0.05 -0.10 -0.57 -0.04 1.46 0.80 3iabB1 LYS 95 HG3 0.01 -0.01 -0.27 -0.04 1.46 1.15 3iabB1 LYS 95 HD2 -0.00 0.03 -0.07 -0.04 1.69 1.60 3iabB1 LYS 95 HD3 0.02 0.08 -0.03 -0.04 1.68 1.71 3iabB1 LYS 95 HE2 -0.01 -0.03 -0.14 -0.04 2.99 2.77 3iabB1 LYS 95 HE3 -0.08 -0.03 -0.10 -0.04 2.99 2.74 3iabB1 THR 96 H 0.02 0.22 0.18 -0.55 8.28 8.15 3iabB1 THR 96 HA 0.02 0.22 0.92 -0.75 4.39 4.78 3iabB1 THR 96 HB 0.01 -0.02 0.11 -0.04 4.32 4.38 3iabB1 THR 96 HG23 0.01 -0.01 -0.17 -0.04 1.22 1.01 3iabB1 ILE 97 H 0.02 0.82 0.30 -0.55 8.25 8.83 3iabB1 ILE 97 HA 0.02 0.14 0.99 -0.75 4.18 4.58 3iabB1 ILE 97 HB 0.02 0.01 0.02 -0.04 1.89 1.90 3iabB1 ILE 97 HG12 0.04 -0.00 -0.17 -0.04 1.49 1.31 3iabB1 ILE 97 HG13 0.03 0.03 -0.48 -0.04 1.21 0.75 3iabB1 ILE 97 HG23 0.02 0.03 -0.12 -0.04 0.93 0.82 3iabB1 ILE 97 HD13 0.03 0.01 -0.31 -0.04 0.88 0.57 3iabB1 GLU 98 H 0.01 0.15 0.16 -0.55 8.60 8.37 3iabB1 GLU 98 HA 0.01 0.18 0.82 -0.75 4.29 4.54 3iabB1 GLU 98 HB2 0.00 -0.02 0.15 -0.04 2.09 2.18 3iabB1 GLU 98 HB3 -0.00 0.01 -0.05 -0.04 1.99 1.91 3iabB1 GLU 98 HG2 0.00 0.02 -0.07 -0.04 2.34 2.25 3iabB1 GLU 98 HG3 0.00 -0.01 -0.05 -0.04 2.34 2.24 3iabB1 VAL 99 H 0.00 0.75 0.41 -0.55 8.24 8.85 3iabB1 VAL 99 HA 0.01 0.11 0.78 -0.75 4.13 4.28 3iabB1 VAL 99 HB 0.01 0.03 -0.01 -0.04 2.12 2.11 3iabB1 VAL 99 HG13 0.03 0.06 -0.22 -0.04 0.97 0.79 3iabB1 VAL 99 HG23 0.01 -0.02 -0.25 -0.04 0.95 0.65 3iabB1 LEU 100 H 0.01 0.22 0.10 -0.55 8.37 8.15 3iabB1 LEU 100 HA -0.02 0.25 0.87 -0.75 4.35 4.70 3iabB1 LEU 100 HB2 -0.11 -0.01 0.09 -0.04 1.64 1.57 3iabB1 LEU 100 HB3 -0.16 0.04 -0.06 -0.04 1.64 1.41 3iabB1 LEU 100 HG -0.04 -0.08 -0.18 -0.04 1.64 1.29 3iabB1 LEU 100 HD13 -0.11 -0.00 -0.06 -0.04 0.93 0.72 3iabB1 LEU 100 HD23 -0.06 0.02 -0.30 -0.04 0.89 0.51 3iabB1 ASP 101 H -0.00 0.67 0.38 -0.55 8.40 8.90 3iabB1 ASP 101 HA 0.10 0.15 1.03 -0.75 4.63 5.15 3iabB1 ASP 101 HB2 0.02 -0.01 0.03 -0.04 2.71 2.70 3iabB1 ASP 101 HB3 0.03 0.10 0.01 -0.04 2.70 2.79 3iabB1 GLU 102 H 0.07 0.64 0.32 -0.55 8.60 9.09 3iabB1 GLU 102 HA 0.02 0.32 0.86 -0.75 4.29 4.74 3iabB1 GLU 102 HB2 0.03 -0.05 0.10 -0.04 2.09 2.13 3iabB1 GLU 102 HB3 0.05 0.03 0.01 -0.04 1.99 2.04 3iabB1 GLU 102 HG2 0.15 0.04 -0.01 -0.04 2.34 2.48 3iabB1 GLU 102 HG3 0.05 -0.16 0.09 -0.04 2.34 2.29 3iabB1 VAL 103 H 0.01 0.20 0.14 -0.55 8.24 8.04 3iabB1 VAL 103 HA 0.01 0.01 0.84 -0.75 4.13 4.24 3iabB1 VAL 103 HB 0.01 0.17 -0.16 -0.04 2.12 2.10 3iabB1 VAL 103 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 3iabB1 VAL 103 HG23 0.01 -0.01 0.12 -0.04 0.95 1.03 3iabB1 ILE 104 H 0.01 0.09 -0.05 -0.55 8.25 7.75 3iabB1 ILE 104 HA 0.00 0.06 0.34 -0.75 4.18 3.83 3iabB1 ILE 104 HB 0.01 0.20 9.62 -0.04 1.89 11.68 3iabB1 ILE 104 HG12 0.00 -0.02 -0.11 -0.04 1.49 1.32 3iabB1 ILE 104 HG13 0.00 -0.02 -0.09 -0.04 1.21 1.07 3iabB1 ILE 104 HG23 0.01 -0.01 0.08 -0.04 0.93 0.96 3iabB1 ILE 104 HD13 0.00 0.01 -0.18 -0.04 0.88 0.67 3iabB1 GLN 125 HA -0.01 -0.06 0.27 -0.75 4.36 3.81 3iabB1 GLN 125 HB2 -0.00 -0.10 0.05 -0.04 2.15 2.07 3iabB1 GLN 125 HB3 -0.00 0.05 -0.06 -0.04 2.02 1.96 3iabB1 GLN 125 HG2 -0.00 0.02 0.07 -0.04 2.40 2.45 3iabB1 GLN 125 HG3 -0.00 -0.02 0.18 -0.04 2.39 2.50 3iabB1 GLN 125 HE21 0.00 0.04 0.06 -0.04 6.97 7.02 3iabB1 GLN 125 HE22 0.00 -0.02 0.14 -0.04 7.69 7.76 3iabB1 LEU 126 H -0.02 0.10 0.12 -0.55 8.37 8.02 3iabB1 LEU 126 HA -0.03 0.38 1.04 -0.75 4.35 4.99 3iabB1 LEU 126 HB2 -0.06 -0.06 0.16 -0.04 1.64 1.64 3iabB1 LEU 126 HB3 -0.09 -0.01 -0.03 -0.04 1.64 1.47 3iabB1 LEU 126 HG -0.06 -0.02 -0.09 -0.04 1.64 1.43 3iabB1 LEU 126 HD13 -0.16 -0.01 -0.04 -0.04 0.93 0.68 3iabB1 LEU 126 HD23 -0.16 0.02 -0.19 -0.04 0.89 0.53 3iabB1 LYS 127 H -0.01 0.66 0.35 -0.55 8.42 8.86 3iabB1 LYS 127 HA -0.01 0.11 0.96 -0.75 4.32 4.62 3iabB1 LYS 127 HB2 -0.00 -0.02 -0.07 -0.04 1.87 1.74 3iabB1 LYS 127 HB3 -0.00 0.01 0.02 -0.04 1.79 1.78 3iabB1 LYS 127 HG2 -0.00 0.21 0.00 -0.04 1.46 1.62 3iabB1 LYS 127 HG3 -0.01 -0.06 0.09 -0.04 1.46 1.44 3iabB1 LYS 127 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.58 3iabB1 LYS 127 HD3 0.00 0.01 -0.04 -0.04 1.68 1.61 3iabB1 LYS 127 HE2 -0.00 0.03 0.01 -0.04 2.99 2.99 3iabB1 LYS 127 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 3iabB1 LYS 128 H -0.01 0.10 0.17 -0.55 8.42 8.12 3iabB1 LYS 128 HA -0.01 0.12 0.59 -0.75 4.32 4.26 3iabB1 LYS 128 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.88 3iabB1 LYS 128 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.73 3iabB1 LYS 128 HG2 -0.02 0.01 -0.04 -0.04 1.46 1.37 3iabB1 LYS 128 HG3 -0.02 -0.00 0.03 -0.04 1.46 1.43 3iabB1 LYS 128 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 3iabB1 LYS 128 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 3iabB1 LYS 128 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.91 3iabB1 LYS 128 HE3 -0.01 0.03 0.01 -0.04 2.99 2.97 3iabB1 ARG 129 H -0.00 0.42 0.34 -0.55 8.46 8.68 3iabB1 ARG 129 HA 0.00 0.05 0.61 -0.75 4.34 4.25 3iabB1 ARG 129 HB2 0.01 0.06 -0.12 -0.04 1.90 1.81 3iabB1 ARG 129 HB3 0.01 0.06 0.03 -0.04 1.80 1.86 3iabB1 ARG 129 HG2 0.01 0.05 -0.22 -0.04 1.67 1.46 3iabB1 ARG 129 HG3 0.01 -0.03 0.08 -0.04 1.67 1.68 3iabB1 ARG 129 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.12 3iabB1 ARG 129 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 3iabB1 ALA 130 H 0.01 0.17 0.16 -0.55 8.40 8.18 3iabB1 ALA 130 HA 0.01 0.30 0.98 -0.75 4.34 4.87 3iabB1 ALA 130 HB3 0.01 -0.01 0.01 -0.04 1.41 1.37 3iabB1 VAL 131 H 0.01 0.72 0.39 -0.55 8.24 8.81 3iabB1 VAL 131 HA 0.01 0.13 0.87 -0.75 4.13 4.39 3iabB1 VAL 131 HB 0.02 -0.02 -0.00 -0.04 2.12 2.08 3iabB1 VAL 131 HG13 0.01 0.04 0.05 -0.04 0.97 1.03 3iabB1 VAL 131 HG23 0.01 0.02 -0.21 -0.04 0.95 0.73 3iabB1 SER 132 H 0.01 0.14 0.21 -0.55 8.46 8.28 3iabB1 SER 132 HA 0.02 0.20 1.00 -0.75 4.49 4.96 3iabB1 SER 132 HB2 0.01 -0.04 0.17 -0.04 3.95 4.06 3iabB1 SER 132 HB3 0.01 0.07 0.12 -0.04 3.93 4.09 3iabB1 GLY 133 H 0.02 0.69 0.37 -0.55 8.43 8.97 3iabB1 GLY 133 HA2 0.02 0.16 1.07 -0.51 4.01 4.75 3iabB1 GLY 133 HA3 0.03 0.01 0.34 -0.51 4.01 3.87 3iabB1 VAL 134 H 0.02 0.75 0.29 -0.55 8.24 8.75 3iabB1 VAL 134 HA 0.03 0.22 1.14 -0.75 4.13 4.76 3iabB1 VAL 134 HB 0.02 -0.06 0.08 -0.04 2.12 2.11 3iabB1 VAL 134 HG13 0.02 0.03 -0.22 -0.04 0.97 0.76 3iabB1 VAL 134 HG23 0.02 -0.01 -0.15 -0.04 0.95 0.77 3iabB1 GLU 135 H 0.06 0.36 0.15 -0.55 8.60 8.63 3iabB1 GLU 135 HA -0.04 0.18 0.89 -0.75 4.29 4.57 3iabB1 GLU 135 HB2 -0.04 -0.01 -0.02 -0.04 2.09 1.99 3iabB1 GLU 135 HB3 0.02 -0.06 0.07 -0.04 1.99 1.98 3iabB1 GLU 135 HG2 -0.09 -0.02 -0.28 -0.04 2.34 1.90 3iabB1 GLU 135 HG3 -0.10 0.02 -0.10 -0.04 2.34 2.12 3iabB1 LEU 136 H -0.05 0.54 0.16 -0.55 8.37 8.48 3iabB1 LEU 136 HA 0.04 0.23 1.03 -0.75 4.35 4.90 3iabB1 LEU 136 HB2 -0.00 -0.05 -0.12 -0.04 1.64 1.43 3iabB1 LEU 136 HB3 -0.05 0.02 0.24 -0.04 1.64 1.82 3iabB1 LEU 136 HG 0.01 0.11 -0.02 -0.04 1.64 1.70 3iabB1 LEU 136 HD13 0.02 -0.00 -0.06 -0.04 0.93 0.85 3iabB1 LEU 136 HD23 -0.03 -0.02 -0.14 -0.04 0.89 0.66 3iabB1 ARG 137 H 0.05 0.39 0.14 -0.55 8.46 8.49 3iabB1 ARG 137 HA -0.07 0.15 0.69 -0.75 4.34 4.36 3iabB1 ARG 137 HB2 0.01 -0.06 0.14 -0.04 1.90 1.96 3iabB1 ARG 137 HB3 -0.41 0.02 -0.11 -0.04 1.80 1.25 3iabB1 ARG 137 HG2 -0.42 0.01 -0.15 -0.04 1.67 1.07 3iabB1 ARG 137 HG3 -0.17 -0.05 -0.18 -0.04 1.67 1.24 3iabB1 ARG 137 HD2 -0.19 -0.01 -0.08 -0.04 3.22 2.90 3iabB1 ARG 137 HD3 -1.41 0.01 -0.10 -0.04 3.22 1.69 3iabB1 ILE 138 H -0.06 0.65 0.24 -0.55 8.25 8.54 3iabB1 ILE 138 HA 0.07 0.15 0.90 -0.75 4.18 4.55 3iabB1 ILE 138 HB -0.18 0.01 0.18 -0.04 1.89 1.86 3iabB1 ILE 138 HG12 -0.07 -0.00 -0.12 -0.04 1.49 1.25 3iabB1 ILE 138 HG13 -0.11 0.03 -0.20 -0.04 1.21 0.89 3iabB1 ILE 138 HG23 -0.10 0.01 -0.20 -0.04 0.93 0.60 3iabB1 ILE 138 HD13 -0.53 -0.01 -0.08 -0.04 0.88 0.21 3iabB1 TYR 139 H 0.32 0.51 0.21 -0.55 8.29 8.77 3iabB1 TYR 139 HA 0.09 0.14 0.70 -0.75 4.56 4.73 3iabB1 TYR 139 HB2 0.04 0.19 0.25 -0.04 3.06 3.51 3iabB1 TYR 139 HB3 0.06 0.04 0.05 -0.04 2.98 3.08 3iabB1 TYR 139 HD2 0.05 0.12 -0.03 -0.04 7.15 7.24 3iabB1 TYR 139 HE2 0.02 -0.05 -0.08 -0.04 6.85 6.70 3iabB1 VAL 140 H 0.08 0.55 0.29 -0.55 8.24 8.61 3iabB1 VAL 140 HA 0.06 0.09 0.12 -0.75 4.13 3.64 3iabB1 VAL 140 HB 0.06 -0.02 0.10 -0.04 2.12 2.22 3iabB1 VAL 140 HG13 -0.19 0.02 0.03 -0.04 0.97 0.79 3iabB1 VAL 140 HG23 0.06 0.05 0.15 -0.04 0.95 1.17