============================================================================= 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. HIS 14 0.900 3.617 -16.093 11.727 -99.200 -91.000 PHE 23 1.000 5.963 -16.565 5.118 -99.200 -91.000 HIS 30 0.900 9.494 -7.058 -0.950 -99.200 -91.000 TYR 31 0.840 5.254 -10.387 5.027 -99.200 -91.000 TYR 35 0.840 10.960 -7.651 13.456 -99.200 -91.000 TYR 42 0.840 13.402 3.632 10.186 -99.200 -91.000 HIS 48 0.900 23.025 4.508 6.347 -99.200 -91.000 TYR 51 0.840 21.204 2.674 15.697 -99.200 -91.000 PHE 66 1.000 20.828 -5.024 9.635 -99.200 -91.000 TYR 75 0.840 24.388 -10.967 2.191 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3lbjE1 ASN 25 HA 0.01 -0.00 0.18 -0.75 4.76 4.19 3lbjE1 ASN 25 HB2 0.01 -0.06 0.12 -0.04 2.88 2.91 3lbjE1 ASN 25 HB3 0.01 -0.03 0.06 -0.04 2.79 2.80 3lbjE1 ASN 25 HD21 0.00 0.02 0.02 -0.04 7.03 7.03 3lbjE1 ASN 25 HD22 0.00 -0.03 0.04 -0.04 7.74 7.71 3lbjE1 GLN 26 H 0.01 0.15 0.10 -0.55 8.47 8.18 3lbjE1 GLN 26 HA 0.03 0.24 0.73 -0.75 4.36 4.60 3lbjE1 GLN 26 HB2 -0.01 -0.03 0.06 -0.04 2.15 2.14 3lbjE1 GLN 26 HB3 -0.01 -0.00 -0.05 -0.04 2.02 1.92 3lbjE1 GLN 26 HG2 0.01 -0.03 -0.41 -0.04 2.40 1.93 3lbjE1 GLN 26 HG3 0.00 0.03 -0.28 -0.04 2.39 2.10 3lbjE1 GLN 26 HE21 -0.04 -0.01 -0.07 -0.04 6.97 6.81 3lbjE1 GLN 26 HE22 -0.01 0.02 -0.10 -0.04 7.69 7.56 3lbjE1 VAL 27 H 0.06 0.27 0.22 -0.55 8.24 8.24 3lbjE1 VAL 27 HA 0.03 0.23 0.24 -0.75 4.13 3.87 3lbjE1 VAL 27 HB 0.04 0.01 -0.01 -0.04 2.12 2.12 3lbjE1 VAL 27 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.81 3lbjE1 VAL 27 HG23 0.07 -0.00 -0.12 -0.04 0.95 0.86 3lbjE1 ARG 28 H 0.03 0.72 0.11 -0.55 8.46 8.77 3lbjE1 ARG 28 HA 0.08 0.41 1.06 -0.75 4.34 5.14 3lbjE1 ARG 28 HB2 0.02 -0.06 0.01 -0.04 1.90 1.83 3lbjE1 ARG 28 HB3 0.02 -0.09 0.15 -0.04 1.80 1.84 3lbjE1 ARG 28 HG2 0.03 0.16 -0.30 -0.04 1.67 1.52 3lbjE1 ARG 28 HG3 0.03 0.11 0.04 -0.04 1.67 1.82 3lbjE1 ARG 28 HD2 0.01 -0.03 -0.08 -0.04 3.22 3.08 3lbjE1 ARG 28 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.12 3lbjE1 PRO 29 HA 0.00 0.27 0.76 -0.51 4.44 4.96 3lbjE1 PRO 29 HB2 -0.05 -0.05 -0.08 -0.04 2.28 2.06 3lbjE1 PRO 29 HB3 -0.06 -0.01 -0.04 -0.04 2.02 1.87 3lbjE1 PRO 29 HG2 -0.02 0.02 -0.06 -0.04 2.03 1.93 3lbjE1 PRO 29 HG3 0.03 -0.02 -0.07 -0.04 2.03 1.93 3lbjE1 PRO 29 HD2 0.22 0.26 0.25 -0.04 3.68 4.37 3lbjE1 PRO 29 HD3 0.27 0.22 0.11 -0.04 3.65 4.21 3lbjE1 LYS 30 H -0.02 0.62 0.33 -0.55 8.42 8.80 3lbjE1 LYS 30 HA -0.01 0.07 0.52 -0.75 4.32 4.15 3lbjE1 LYS 30 HB2 -0.02 -0.02 0.18 -0.04 1.87 1.96 3lbjE1 LYS 30 HB3 -0.02 -0.07 0.13 -0.04 1.79 1.79 3lbjE1 LYS 30 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.43 3lbjE1 LYS 30 HG3 -0.01 0.05 -0.03 -0.04 1.46 1.43 3lbjE1 LYS 30 HD2 -0.01 0.08 0.14 -0.04 1.69 1.85 3lbjE1 LYS 30 HD3 -0.01 -0.09 0.06 -0.04 1.68 1.60 3lbjE1 LYS 30 HE2 -0.00 -0.11 -0.01 -0.04 2.99 2.82 3lbjE1 LYS 30 HE3 -0.01 0.00 -0.12 -0.04 2.99 2.82 3lbjE1 LEU 31 H -0.02 0.14 0.16 -0.55 8.37 8.10 3lbjE1 LEU 31 HA -0.04 0.07 0.25 -0.75 4.35 3.88 3lbjE1 LEU 31 HB2 -0.01 0.03 0.14 -0.04 1.64 1.76 3lbjE1 LEU 31 HB3 -0.02 0.03 0.14 -0.04 1.64 1.75 3lbjE1 LEU 31 HG -0.02 -0.02 -0.34 -0.04 1.64 1.22 3lbjE1 LEU 31 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.89 3lbjE1 LEU 31 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.84 3lbjE1 PRO 32 HA -0.05 0.05 0.36 -0.51 4.44 4.29 3lbjE1 PRO 32 HB2 -0.05 0.06 -0.04 -0.04 2.28 2.21 3lbjE1 PRO 32 HB3 -0.03 0.03 0.07 -0.04 2.02 2.05 3lbjE1 PRO 32 HG2 -0.04 0.02 0.00 -0.04 2.03 1.97 3lbjE1 PRO 32 HG3 -0.03 0.10 0.01 -0.04 2.03 2.07 3lbjE1 PRO 32 HD2 -0.03 -0.00 -0.36 -0.04 3.68 3.25 3lbjE1 PRO 32 HD3 -0.02 0.11 0.07 -0.04 3.65 3.77 3lbjE1 LEU 33 H -0.07 0.24 -0.16 -0.55 8.37 7.82 3lbjE1 LEU 33 HA -0.15 0.03 0.53 -0.75 4.35 4.00 3lbjE1 LEU 33 HB2 -0.09 -0.01 0.05 -0.04 1.64 1.56 3lbjE1 LEU 33 HB3 -0.08 0.12 0.07 -0.04 1.64 1.71 3lbjE1 LEU 33 HG -0.14 -0.01 -0.17 -0.04 1.64 1.28 3lbjE1 LEU 33 HD13 -0.14 -0.02 -0.02 -0.04 0.93 0.71 3lbjE1 LEU 33 HD23 -0.07 0.02 -0.11 -0.04 0.89 0.70 3lbjE1 LEU 34 H -0.11 0.60 -0.29 -0.55 8.37 8.02 3lbjE1 LEU 34 HA -0.27 0.01 0.40 -0.75 4.35 3.74 3lbjE1 LEU 34 HB2 -0.10 0.21 -0.13 -0.04 1.64 1.59 3lbjE1 LEU 34 HB3 -0.14 0.02 0.03 -0.04 1.64 1.51 3lbjE1 LEU 34 HG -0.62 -0.06 -0.17 -0.04 1.64 0.76 3lbjE1 LEU 34 HD13 -0.06 0.06 0.05 -0.04 0.93 0.94 3lbjE1 LEU 34 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.80 3lbjE1 LYS 35 H -0.13 0.74 -0.09 -0.55 8.42 8.39 3lbjE1 LYS 35 HA -0.05 0.01 0.33 -0.75 4.32 3.86 3lbjE1 LYS 35 HB2 -0.06 0.16 0.16 -0.04 1.87 2.10 3lbjE1 LYS 35 HB3 -0.03 -0.01 -0.10 -0.04 1.79 1.61 3lbjE1 LYS 35 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.42 3lbjE1 LYS 35 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 3lbjE1 LYS 35 HD2 -0.01 -0.02 -0.10 -0.04 1.69 1.52 3lbjE1 LYS 35 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 3lbjE1 LYS 35 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 3lbjE1 LYS 35 HE3 0.02 0.01 -0.02 -0.04 2.99 2.95 3lbjE1 ILE 36 H -0.18 0.37 -0.36 -0.55 8.25 7.54 3lbjE1 ILE 36 HA -0.24 0.01 0.42 -0.75 4.18 3.61 3lbjE1 ILE 36 HB -0.31 0.16 0.17 -0.04 1.89 1.87 3lbjE1 ILE 36 HG12 -0.58 -0.09 -0.02 -0.04 1.49 0.76 3lbjE1 ILE 36 HG13 -0.20 0.10 0.01 -0.04 1.21 1.08 3lbjE1 ILE 36 HG23 -1.02 -0.02 -0.16 -0.04 0.93 -0.30 3lbjE1 ILE 36 HD13 -0.22 -0.04 -0.19 -0.04 0.88 0.39 3lbjE1 LEU 37 H -0.25 0.58 -0.09 -0.55 8.37 8.05 3lbjE1 LEU 37 HA -0.15 0.01 0.32 -0.75 4.35 3.78 3lbjE1 LEU 37 HB2 -0.44 0.13 0.07 -0.04 1.64 1.36 3lbjE1 LEU 37 HB3 -0.58 -0.09 -0.03 -0.04 1.64 0.90 3lbjE1 LEU 37 HG -0.29 0.33 0.04 -0.04 1.64 1.67 3lbjE1 LEU 37 HD13 -0.67 -0.02 -0.10 -0.04 0.93 0.10 3lbjE1 LEU 37 HD23 -0.14 -0.04 -0.08 -0.04 0.89 0.59 3lbjE1 HIS 38 H -0.16 0.69 -0.13 -0.55 8.41 8.26 3lbjE1 HIS 38 HA -0.11 0.20 0.40 -0.75 4.63 4.37 3lbjE1 HIS 38 HB2 -0.02 0.05 0.11 -0.04 3.26 3.36 3lbjE1 HIS 38 HB3 -0.01 -0.06 -0.00 -0.04 3.20 3.09 3lbjE1 HIS 38 HD2 -0.03 -0.07 -0.36 -0.04 6.97 6.47 3lbjE1 HIS 38 HE1 0.04 -0.09 -0.08 -0.04 7.75 7.58 3lbjE1 ALA 39 H 0.08 0.52 -0.31 -0.55 8.40 8.14 3lbjE1 ALA 39 HA 0.10 0.00 0.45 -0.75 4.34 4.13 3lbjE1 ALA 39 HB3 0.23 0.01 0.13 -0.04 1.41 1.74 3lbjE1 ALA 40 H 0.10 0.38 -0.47 -0.55 8.40 7.87 3lbjE1 ALA 40 HA 0.13 0.13 0.79 -0.75 4.34 4.64 3lbjE1 ALA 40 HB3 0.24 -0.05 0.09 -0.04 1.41 1.66 3lbjE1 GLY 41 H 0.03 0.56 -0.25 -0.55 8.43 8.22 3lbjE1 GLY 41 HA2 0.03 0.01 0.27 -0.51 4.01 3.81 3lbjE1 GLY 41 HA3 0.09 0.07 0.59 -0.51 4.01 4.26 3lbjE1 ALA 42 H -0.28 0.42 -0.04 -0.55 8.40 7.96 3lbjE1 ALA 42 HA -0.36 0.02 0.47 -0.75 4.34 3.71 3lbjE1 ALA 42 HB3 -0.92 -0.03 -0.23 -0.04 1.41 0.18 3lbjE1 GLN 43 H 0.14 0.14 0.17 -0.55 8.47 8.38 3lbjE1 GLN 43 HA -0.10 0.18 0.85 -0.75 4.36 4.53 3lbjE1 GLY 44 H -0.01 0.11 0.11 -0.55 8.43 8.09 3lbjE1 GLY 44 HA2 0.02 0.00 0.33 -0.51 4.01 3.85 3lbjE1 GLY 44 HA3 -0.07 0.11 0.56 -0.51 4.01 4.10 3lbjE1 GLU 45 H -0.10 0.04 0.20 -0.55 8.60 8.19 3lbjE1 GLU 45 HA 0.16 0.27 0.93 -0.75 4.29 4.89 3lbjE1 GLU 45 HB2 -0.01 -0.03 0.03 -0.04 2.09 2.03 3lbjE1 GLU 45 HB3 0.03 0.03 0.07 -0.04 1.99 2.08 3lbjE1 GLU 45 HG2 0.09 0.08 -0.15 -0.04 2.34 2.33 3lbjE1 GLU 45 HG3 0.04 -0.07 -0.11 -0.04 2.34 2.16 3lbjE1 MET 46 H -0.40 0.03 0.14 -0.55 8.47 7.69 3lbjE1 MET 46 HA -0.08 0.43 1.04 -0.75 4.52 5.16 3lbjE1 MET 46 HB2 -0.18 -0.06 0.09 -0.04 2.15 1.96 3lbjE1 MET 46 HB3 -0.09 0.02 -0.04 -0.04 2.03 1.88 3lbjE1 MET 46 HG2 -0.08 -0.14 -0.12 -0.04 2.63 2.25 3lbjE1 MET 46 HG3 -0.06 -0.00 -0.06 -0.04 2.56 2.40 3lbjE1 MET 46 HE3 -0.01 -0.01 -0.26 -0.04 2.10 1.78 3lbjE1 PHE 47 H 0.08 0.71 0.37 -0.55 8.34 8.95 3lbjE1 PHE 47 HA 0.05 0.11 0.88 -0.75 4.62 4.91 3lbjE1 PHE 47 HB2 0.04 0.01 -0.09 -0.04 3.15 3.07 3lbjE1 PHE 47 HB3 0.08 -0.07 0.03 -0.04 3.06 3.06 3lbjE1 PHE 47 HD2 0.09 0.00 -0.17 -0.04 7.28 7.16 3lbjE1 PHE 47 HE2 -0.00 0.00 -0.19 -0.04 7.38 7.15 3lbjE1 PHE 47 HZ 0.05 0.08 -0.48 -0.04 7.32 6.93 3lbjE1 THR 48 H 0.18 0.09 0.20 -0.55 8.28 8.19 3lbjE1 THR 48 HA 0.07 0.45 0.96 -0.75 4.39 5.11 3lbjE1 THR 48 HB 0.04 -0.05 0.20 -0.04 4.32 4.47 3lbjE1 THR 48 HG23 0.04 0.08 0.04 -0.04 1.22 1.34 3lbjE1 VAL 49 H 0.03 0.29 0.18 -0.55 8.24 8.19 3lbjE1 VAL 49 HA 0.03 0.11 0.46 -0.75 4.13 3.98 3lbjE1 VAL 49 HB 0.00 0.01 0.11 -0.04 2.12 2.20 3lbjE1 VAL 49 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.86 3lbjE1 VAL 49 HG23 0.02 0.04 0.00 -0.04 0.95 0.97 3lbjE1 LYS 50 H -0.01 0.12 -0.11 -0.55 8.42 7.86 3lbjE1 LYS 50 HA -0.17 0.10 0.41 -0.75 4.32 3.91 3lbjE1 LYS 50 HB2 -0.06 0.05 0.09 -0.04 1.87 1.91 3lbjE1 LYS 50 HB3 -0.02 -0.06 0.09 -0.04 1.79 1.76 3lbjE1 LYS 50 HG2 -0.01 0.01 -0.19 -0.04 1.46 1.24 3lbjE1 LYS 50 HG3 -0.26 0.01 -0.04 -0.04 1.46 1.14 3lbjE1 LYS 50 HD2 -0.02 0.01 0.00 -0.04 1.69 1.65 3lbjE1 LYS 50 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 3lbjE1 LYS 50 HE2 0.09 0.01 -0.03 -0.04 2.99 3.02 3lbjE1 LYS 50 HE3 0.12 0.01 -0.02 -0.04 2.99 3.05 3lbjE1 GLU 51 H 0.05 0.06 -0.29 -0.55 8.60 7.88 3lbjE1 GLU 51 HA 0.04 0.07 0.42 -0.75 4.29 4.06 3lbjE1 GLU 51 HB2 0.27 0.06 0.18 -0.04 2.09 2.56 3lbjE1 GLU 51 HB3 0.40 0.07 -0.01 -0.04 1.99 2.41 3lbjE1 GLU 51 HG2 0.16 0.06 0.04 -0.04 2.34 2.56 3lbjE1 GLU 51 HG3 0.12 -0.09 0.05 -0.04 2.34 2.39 3lbjE1 VAL 52 H 0.06 0.48 -0.12 -0.55 8.24 8.10 3lbjE1 VAL 52 HA -0.06 0.04 0.34 -0.75 4.13 3.69 3lbjE1 VAL 52 HB -0.01 0.07 0.14 -0.04 2.12 2.28 3lbjE1 VAL 52 HG13 -0.05 -0.00 -0.17 -0.04 0.97 0.70 3lbjE1 VAL 52 HG23 -0.01 0.05 -0.09 -0.04 0.95 0.87 3lbjE1 MET 53 H -0.05 0.59 -0.21 -0.55 8.47 8.26 3lbjE1 MET 53 HA -0.01 0.01 0.33 -0.75 4.52 4.10 3lbjE1 MET 53 HB2 -0.14 0.08 0.10 -0.04 2.15 2.15 3lbjE1 MET 53 HB3 -0.04 -0.04 0.00 -0.04 2.03 1.91 3lbjE1 MET 53 HG2 -0.03 0.15 0.03 -0.04 2.63 2.74 3lbjE1 MET 53 HG3 -0.03 -0.04 -0.04 -0.04 2.56 2.42 3lbjE1 MET 53 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.04 3lbjE1 HIS 54 H -0.08 0.53 -0.11 -0.55 8.41 8.21 3lbjE1 HIS 54 HA -0.05 0.02 0.60 -0.75 4.63 4.43 3lbjE1 HIS 54 HB2 -0.19 0.09 0.22 -0.04 3.26 3.35 3lbjE1 HIS 54 HB3 -0.23 -0.02 0.01 -0.04 3.20 2.92 3lbjE1 HIS 54 HD2 -0.08 -0.05 -0.07 -0.04 6.97 6.73 3lbjE1 HIS 54 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.65 3lbjE1 TYR 55 H 0.03 0.70 -0.05 -0.55 8.29 8.42 3lbjE1 TYR 55 HA 0.05 0.05 0.43 -0.75 4.56 4.34 3lbjE1 TYR 55 HB2 -0.11 0.08 0.10 -0.04 3.06 3.09 3lbjE1 TYR 55 HB3 -0.05 -0.01 0.01 -0.04 2.98 2.89 3lbjE1 TYR 55 HD2 -0.05 0.04 -0.10 -0.04 7.15 7.00 3lbjE1 TYR 55 HE2 0.14 0.03 -0.12 -0.04 6.85 6.86 3lbjE1 LEU 56 H 0.08 0.58 -0.16 -0.55 8.37 8.33 3lbjE1 LEU 56 HA 0.07 0.01 0.47 -0.75 4.35 4.15 3lbjE1 LEU 56 HB2 0.03 0.09 0.12 -0.04 1.64 1.85 3lbjE1 LEU 56 HB3 0.05 -0.06 -0.10 -0.04 1.64 1.49 3lbjE1 LEU 56 HG -0.06 0.06 -0.02 -0.04 1.64 1.59 3lbjE1 LEU 56 HD13 -0.05 -0.02 -0.12 -0.04 0.93 0.70 3lbjE1 LEU 56 HD23 -0.10 -0.02 -0.04 -0.04 0.89 0.68 3lbjE1 GLY 57 H 0.09 0.54 -0.17 -0.55 8.43 8.35 3lbjE1 GLY 57 HA2 0.09 -0.02 0.49 -0.51 4.01 4.06 3lbjE1 GLY 57 HA3 0.06 0.07 0.33 -0.51 4.01 3.96 3lbjE1 GLN 58 H 0.09 0.54 -0.12 -0.55 8.47 8.44 3lbjE1 GLN 58 HA 0.05 -0.02 0.46 -0.75 4.36 4.10 3lbjE1 GLN 58 HB2 0.17 0.11 0.21 -0.04 2.15 2.60 3lbjE1 GLN 58 HB3 0.11 0.02 0.10 -0.04 2.02 2.20 3lbjE1 GLN 58 HG2 -0.00 -0.07 0.05 -0.04 2.40 2.33 3lbjE1 GLN 58 HG3 -0.01 0.14 0.09 -0.04 2.39 2.57 3lbjE1 GLN 58 HE21 -0.07 -0.02 -0.02 -0.04 6.97 6.82 3lbjE1 GLN 58 HE22 -0.06 -0.05 -0.00 -0.04 7.69 7.53 3lbjE1 TYR 59 H 0.25 0.63 -0.15 -0.55 8.29 8.47 3lbjE1 TYR 59 HA 0.06 0.04 0.39 -0.75 4.56 4.29 3lbjE1 TYR 59 HB2 0.05 0.13 0.09 -0.04 3.06 3.29 3lbjE1 TYR 59 HB3 0.06 0.12 0.18 -0.04 2.98 3.29 3lbjE1 TYR 59 HD2 0.04 0.08 -0.12 -0.04 7.15 7.11 3lbjE1 TYR 59 HE2 0.03 -0.05 -0.03 -0.04 6.85 6.76 3lbjE1 ILE 60 H 0.20 0.52 -0.23 -0.55 8.25 8.19 3lbjE1 ILE 60 HA 0.05 -0.04 0.32 -0.75 4.18 3.75 3lbjE1 ILE 60 HB 0.10 0.21 0.14 -0.04 1.89 2.30 3lbjE1 ILE 60 HG12 0.22 -0.10 -0.06 -0.04 1.49 1.50 3lbjE1 ILE 60 HG13 0.29 0.13 0.03 -0.04 1.21 1.62 3lbjE1 ILE 60 HG23 0.09 -0.03 -0.15 -0.04 0.93 0.80 3lbjE1 ILE 60 HD13 0.22 -0.02 -0.10 -0.04 0.88 0.94 3lbjE1 MET 61 H 0.06 0.42 -0.27 -0.55 8.47 8.13 3lbjE1 MET 61 HA 0.27 -0.01 0.64 -0.75 4.52 4.66 3lbjE1 MET 61 HB2 0.03 0.13 0.20 -0.04 2.15 2.47 3lbjE1 MET 61 HB3 0.06 -0.03 0.03 -0.04 2.03 2.05 3lbjE1 MET 61 HG2 -0.24 -0.05 0.01 -0.04 2.63 2.31 3lbjE1 MET 61 HG3 -0.09 0.07 0.03 -0.04 2.56 2.53 3lbjE1 MET 61 HE3 -0.03 0.03 -0.13 -0.04 2.10 1.93 3lbjE1 VAL 62 H 0.01 0.79 0.13 -0.55 8.24 8.62 3lbjE1 VAL 62 HA 0.00 -0.01 0.43 -0.75 4.13 3.80 3lbjE1 VAL 62 HB -0.05 0.03 0.17 -0.04 2.12 2.23 3lbjE1 VAL 62 HG13 -0.03 0.02 -0.09 -0.04 0.97 0.83 3lbjE1 VAL 62 HG23 0.04 0.03 0.07 -0.04 0.95 1.05 3lbjE1 LYS 63 H -0.19 0.55 -0.20 -0.55 8.42 8.03 3lbjE1 LYS 63 HA -0.12 0.14 0.72 -0.75 4.32 4.31 3lbjE1 LYS 63 HB2 -0.44 0.05 0.05 -0.04 1.87 1.49 3lbjE1 LYS 63 HB3 -0.20 -0.07 0.11 -0.04 1.79 1.59 3lbjE1 LYS 63 HG2 -0.20 0.04 -0.05 -0.04 1.46 1.21 3lbjE1 LYS 63 HG3 -0.56 0.07 -0.02 -0.04 1.46 0.91 3lbjE1 LYS 63 HD2 -0.33 0.00 -0.01 -0.04 1.69 1.32 3lbjE1 LYS 63 HD3 -0.55 -0.09 -0.01 -0.04 1.68 0.98 3lbjE1 LYS 63 HE2 -0.08 0.03 0.03 -0.04 2.99 2.93 3lbjE1 LYS 63 HE3 -0.04 0.04 0.01 -0.04 2.99 2.96 3lbjE1 GLN 64 H -0.03 0.37 -0.52 -0.55 8.47 7.74 3lbjE1 GLN 64 HA -0.12 0.01 0.40 -0.75 4.36 3.89 3lbjE1 GLN 64 HB2 -0.09 0.12 -0.14 -0.04 2.15 2.00 3lbjE1 GLN 64 HB3 -0.15 -0.08 0.23 -0.04 2.02 1.97 3lbjE1 GLN 64 HG2 -0.08 -0.05 0.06 -0.04 2.40 2.28 3lbjE1 GLN 64 HG3 -0.05 0.17 -0.10 -0.04 2.39 2.37 3lbjE1 GLN 64 HE21 -0.03 -0.08 0.01 -0.04 6.97 6.83 3lbjE1 GLN 64 HE22 -0.03 0.11 0.01 -0.04 7.69 7.74 3lbjE1 LEU 65 H -0.02 0.55 0.05 -0.55 8.37 8.41 3lbjE1 LEU 65 HA -0.06 0.19 0.67 -0.75 4.35 4.40 3lbjE1 LEU 65 HB2 0.02 -0.05 0.04 -0.04 1.64 1.60 3lbjE1 LEU 65 HB3 0.00 -0.04 0.01 -0.04 1.64 1.56 3lbjE1 LEU 65 HG -0.10 0.05 -0.18 -0.04 1.64 1.37 3lbjE1 LEU 65 HD13 0.09 -0.05 -0.07 -0.04 0.93 0.85 3lbjE1 LEU 65 HD23 -0.00 0.03 -0.02 -0.04 0.89 0.86 3lbjE1 TYR 66 H 0.05 0.12 -0.04 -0.55 8.29 7.88 3lbjE1 TYR 66 HA -0.33 0.21 0.79 -0.75 4.56 4.48 3lbjE1 TYR 66 HB2 -0.19 0.13 0.00 -0.04 3.06 2.97 3lbjE1 TYR 66 HB3 -0.14 -0.08 -0.03 -0.04 2.98 2.69 3lbjE1 TYR 66 HD2 -0.09 0.06 -0.23 -0.04 7.15 6.85 3lbjE1 TYR 66 HE2 -0.04 0.01 -0.05 -0.04 6.85 6.73 3lbjE1 ASP 67 H -0.28 0.52 0.24 -0.55 8.40 8.32 3lbjE1 ASP 67 HA -0.26 0.16 0.65 -0.75 4.63 4.42 3lbjE1 ASP 67 HB2 -0.59 0.08 0.07 -0.04 2.71 2.23 3lbjE1 ASP 67 HB3 -0.21 0.10 0.21 -0.04 2.70 2.76 3lbjE1 GLN 68 H -0.22 0.26 0.14 -0.55 8.47 8.11 3lbjE1 GLN 68 HA 0.07 0.10 0.34 -0.75 4.36 4.12 3lbjE1 GLN 68 HB2 -0.07 -0.03 0.07 -0.04 2.15 2.08 3lbjE1 GLN 68 HB3 -0.01 0.01 0.02 -0.04 2.02 2.00 3lbjE1 GLN 68 HG2 -0.04 0.01 0.04 -0.04 2.40 2.36 3lbjE1 GLN 68 HG3 -0.35 0.08 0.05 -0.04 2.39 2.13 3lbjE1 GLN 68 HE21 -0.07 0.00 0.03 -0.04 6.97 6.89 3lbjE1 GLN 68 HE22 -0.13 -0.02 0.07 -0.04 7.69 7.57 3lbjE1 GLN 69 H -0.02 0.01 -0.41 -0.55 8.47 7.50 3lbjE1 GLN 69 HA 0.02 0.19 0.75 -0.75 4.36 4.56 3lbjE1 GLN 69 HB2 0.02 -0.02 -0.05 -0.04 2.15 2.05 3lbjE1 GLN 69 HB3 0.02 0.02 0.05 -0.04 2.02 2.06 3lbjE1 GLN 69 HG2 0.01 0.05 -0.03 -0.04 2.40 2.38 3lbjE1 GLN 69 HG3 -0.00 -0.06 -0.06 -0.04 2.39 2.22 3lbjE1 GLN 69 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 3lbjE1 GLN 69 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.62 3lbjE1 GLU 70 H -0.02 0.34 -0.41 -0.55 8.60 7.96 3lbjE1 GLU 70 HA 0.02 0.11 0.62 -0.75 4.29 4.29 3lbjE1 GLU 70 HB2 -0.10 -0.02 0.18 -0.04 2.09 2.11 3lbjE1 GLU 70 HB3 -0.21 -0.06 0.14 -0.04 1.99 1.81 3lbjE1 GLU 70 HG2 0.02 -0.07 -0.49 -0.04 2.34 1.76 3lbjE1 GLU 70 HG3 0.02 -0.02 -0.04 -0.04 2.34 2.26 3lbjE1 GLN 71 H 0.08 0.18 0.00 -0.55 8.47 8.19 3lbjE1 GLN 71 HA 0.16 0.30 0.09 -0.75 4.36 4.15 3lbjE1 GLN 71 HB2 0.05 -0.04 0.04 -0.04 2.15 2.16 3lbjE1 GLN 71 HB3 -0.03 0.01 0.06 -0.04 2.02 2.03 3lbjE1 GLN 71 HG2 0.21 0.09 -0.03 -0.04 2.40 2.62 3lbjE1 GLN 71 HG3 0.08 -0.02 -0.08 -0.04 2.39 2.33 3lbjE1 GLN 71 HE21 0.04 -0.03 0.01 -0.04 6.97 6.95 3lbjE1 GLN 71 HE22 0.05 0.02 0.01 -0.04 7.69 7.73 3lbjE1 HIS 72 H 0.09 0.03 -0.28 -0.55 8.41 7.70 3lbjE1 HIS 72 HA -0.08 0.23 0.85 -0.75 4.63 4.89 3lbjE1 HIS 72 HB2 -0.03 -0.22 0.14 -0.04 3.26 3.11 3lbjE1 HIS 72 HB3 -0.03 0.07 0.04 -0.04 3.20 3.24 3lbjE1 HIS 72 HD2 -0.01 -0.18 -0.08 -0.04 6.97 6.65 3lbjE1 HIS 72 HE1 0.00 0.05 -0.01 -0.04 7.75 7.75 3lbjE1 MET 73 H -0.37 0.60 -0.03 -0.55 8.47 8.13 3lbjE1 MET 73 HA -0.33 0.16 0.98 -0.75 4.52 4.57 3lbjE1 MET 73 HB2 -0.40 0.10 0.19 -0.04 2.15 2.00 3lbjE1 MET 73 HB3 -0.25 0.01 -0.02 -0.04 2.03 1.73 3lbjE1 MET 73 HG2 -0.88 -0.12 -0.06 -0.04 2.63 1.52 3lbjE1 MET 73 HG3 -0.18 0.02 -0.01 -0.04 2.56 2.35 3lbjE1 MET 73 HE3 0.03 0.02 -0.11 -0.04 2.10 1.99 3lbjE1 VAL 74 H -0.46 0.58 0.35 -0.55 8.24 8.16 3lbjE1 VAL 74 HA -0.38 0.28 0.82 -0.75 4.13 4.08 3lbjE1 VAL 74 HB -1.18 -0.08 0.03 -0.04 2.12 0.85 3lbjE1 VAL 74 HG13 -0.03 -0.01 -0.36 -0.04 0.97 0.52 3lbjE1 VAL 74 HG23 -0.38 0.01 -0.30 -0.04 0.95 0.23 3lbjE1 TYR 75 H -0.27 0.82 0.28 -0.55 8.29 8.57 3lbjE1 TYR 75 HA -0.03 0.10 1.05 -0.75 4.56 4.93 3lbjE1 TYR 75 HB2 -0.05 0.09 0.23 -0.04 3.06 3.30 3lbjE1 TYR 75 HB3 -0.03 -0.04 0.13 -0.04 2.98 3.00 3lbjE1 TYR 75 HD2 -0.07 0.05 -0.10 -0.04 7.15 6.99 3lbjE1 TYR 75 HE2 -0.08 -0.04 -0.07 -0.04 6.85 6.63 3lbjE1 CYS 76 H 0.14 0.59 0.19 -0.55 8.50 8.88 3lbjE1 CYS 76 HA 0.10 0.22 0.88 -0.75 4.58 5.03 3lbjE1 CYS 76 HB2 0.15 -0.22 0.01 -0.04 2.97 2.87 3lbjE1 CYS 76 HB3 0.17 0.05 -0.31 -0.04 2.97 2.84 3lbjE1 GLY 77 H 0.08 0.28 0.18 -0.55 8.43 8.42 3lbjE1 GLY 77 HA2 0.05 0.12 0.36 -0.51 4.01 4.03 3lbjE1 GLY 77 HA3 0.04 0.03 0.39 -0.51 4.01 3.96 3lbjE1 GLY 78 H 0.05 0.08 -0.35 -0.55 8.43 7.66 3lbjE1 GLY 78 HA2 0.03 0.19 0.70 -0.51 4.01 4.42 3lbjE1 GLY 78 HA3 0.03 0.02 0.28 -0.51 4.01 3.82 3lbjE1 ASP 79 H 0.06 0.46 -0.26 -0.55 8.40 8.11 3lbjE1 ASP 79 HA 0.06 0.22 0.83 -0.75 4.63 5.00 3lbjE1 ASP 79 HB2 0.07 0.09 -0.09 -0.04 2.71 2.74 3lbjE1 ASP 79 HB3 0.12 -0.06 0.09 -0.04 2.70 2.81 3lbjE1 LEU 80 H 0.10 0.23 0.15 -0.55 8.37 8.30 3lbjE1 LEU 80 HA 0.03 0.09 0.47 -0.75 4.35 4.19 3lbjE1 LEU 80 HB2 0.04 0.06 0.12 -0.04 1.64 1.82 3lbjE1 LEU 80 HB3 0.06 0.02 0.08 -0.04 1.64 1.77 3lbjE1 LEU 80 HG -0.03 -0.02 -0.14 -0.04 1.64 1.42 3lbjE1 LEU 80 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 3lbjE1 LEU 80 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 3lbjE1 LEU 81 H 0.15 0.08 -0.27 -0.55 8.37 7.78 3lbjE1 LEU 81 HA -0.01 0.07 0.34 -0.75 4.35 4.00 3lbjE1 LEU 81 HB2 0.14 0.04 0.01 -0.04 1.64 1.78 3lbjE1 LEU 81 HB3 0.22 -0.00 0.00 -0.04 1.64 1.82 3lbjE1 LEU 81 HG 0.13 0.00 -0.32 -0.04 1.64 1.42 3lbjE1 LEU 81 HD13 -0.04 -0.00 -0.04 -0.04 0.93 0.80 3lbjE1 LEU 81 HD23 0.30 0.01 -0.13 -0.04 0.89 1.03 3lbjE1 GLY 82 H 0.09 0.24 -0.21 -0.55 8.43 8.01 3lbjE1 GLY 82 HA2 0.07 -0.01 0.36 -0.51 4.01 3.93 3lbjE1 GLY 82 HA3 0.07 0.24 0.20 -0.51 4.01 4.01 3lbjE1 GLU 83 H 0.03 0.32 -0.21 -0.55 8.60 8.20 3lbjE1 GLU 83 HA 0.01 0.03 0.35 -0.75 4.29 3.92 3lbjE1 GLU 83 HB2 0.01 0.09 0.12 -0.04 2.09 2.26 3lbjE1 GLU 83 HB3 0.00 -0.03 0.00 -0.04 1.99 1.93 3lbjE1 GLU 83 HG2 0.01 -0.01 -0.02 -0.04 2.34 2.29 3lbjE1 GLU 83 HG3 0.02 0.12 0.00 -0.04 2.34 2.45 3lbjE1 LEU 84 H -0.01 0.44 -0.22 -0.55 8.37 8.03 3lbjE1 LEU 84 HA -0.03 0.05 0.40 -0.75 4.35 4.02 3lbjE1 LEU 84 HB2 -0.05 0.08 0.06 -0.04 1.64 1.69 3lbjE1 LEU 84 HB3 -0.05 -0.03 -0.03 -0.04 1.64 1.48 3lbjE1 LEU 84 HG -0.04 0.16 -0.04 -0.04 1.64 1.68 3lbjE1 LEU 84 HD13 -0.08 -0.04 -0.21 -0.04 0.93 0.56 3lbjE1 LEU 84 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.72 3lbjE1 LEU 85 H -0.03 0.44 -0.18 -0.55 8.37 8.06 3lbjE1 LEU 85 HA -0.09 0.05 0.47 -0.75 4.35 4.03 3lbjE1 LEU 85 HB2 -0.02 0.05 0.04 -0.04 1.64 1.67 3lbjE1 LEU 85 HB3 -0.10 -0.09 -0.07 -0.04 1.64 1.34 3lbjE1 LEU 85 HG -0.11 0.14 -0.06 -0.04 1.64 1.56 3lbjE1 LEU 85 HD13 -0.29 -0.03 -0.23 -0.04 0.93 0.34 3lbjE1 LEU 85 HD23 -0.28 -0.03 -0.22 -0.04 0.89 0.32 3lbjE1 GLY 86 H -0.01 0.37 -0.41 -0.55 8.43 7.83 3lbjE1 GLY 86 HA2 0.00 0.02 0.27 -0.51 4.01 3.79 3lbjE1 GLY 86 HA3 -0.01 0.02 0.51 -0.51 4.01 4.03 3lbjE1 ARG 87 H 0.02 0.37 -0.05 -0.55 8.46 8.25 3lbjE1 ARG 87 HA 0.03 0.13 0.79 -0.75 4.34 4.54 3lbjE1 ARG 87 HB2 0.01 0.03 -0.28 -0.04 1.90 1.63 3lbjE1 ARG 87 HB3 0.09 0.00 -0.13 -0.04 1.80 1.72 3lbjE1 ARG 87 HG2 0.02 -0.04 -0.02 -0.04 1.67 1.59 3lbjE1 ARG 87 HG3 0.05 -0.05 0.08 -0.04 1.67 1.71 3lbjE1 ARG 87 HD2 0.02 0.01 0.06 -0.04 3.22 3.26 3lbjE1 ARG 87 HD3 0.00 0.14 -0.16 -0.04 3.22 3.16 3lbjE1 GLN 88 H 0.05 0.17 0.17 -0.55 8.47 8.31 3lbjE1 GLN 88 HA 0.06 0.13 0.65 -0.75 4.36 4.45 3lbjE1 GLN 88 HB2 0.03 -0.06 0.15 -0.04 2.15 2.23 3lbjE1 GLN 88 HB3 0.03 0.07 0.07 -0.04 2.02 2.15 3lbjE1 GLN 88 HG2 0.03 0.01 0.10 -0.04 2.40 2.50 3lbjE1 GLN 88 HG3 0.03 0.01 -0.17 -0.04 2.39 2.22 3lbjE1 GLN 88 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.93 3lbjE1 GLN 88 HE22 0.01 0.00 0.00 -0.04 7.69 7.67 3lbjE1 SER 89 H 0.12 0.28 0.08 -0.55 8.46 8.38 3lbjE1 SER 89 HA 0.15 0.19 0.74 -0.75 4.49 4.83 3lbjE1 SER 89 HB2 0.18 0.08 0.13 -0.04 3.95 4.30 3lbjE1 SER 89 HB3 0.16 0.01 -0.04 -0.04 3.93 4.01 3lbjE1 PHE 90 H -0.12 0.57 0.36 -0.55 8.34 8.59 3lbjE1 PHE 90 HA 0.02 0.09 0.31 -0.75 4.62 4.29 3lbjE1 PHE 90 HB2 -0.01 -0.00 0.13 -0.04 3.15 3.22 3lbjE1 PHE 90 HB3 -0.00 0.12 -0.05 -0.04 3.06 3.08 3lbjE1 PHE 90 HD2 -0.00 0.02 -0.38 -0.04 7.28 6.88 3lbjE1 PHE 90 HE2 0.00 0.01 -0.20 -0.04 7.38 7.14 3lbjE1 PHE 90 HZ 0.01 0.03 -0.15 -0.04 7.32 7.16 3lbjE1 SER 91 H 0.19 0.27 0.13 -0.55 8.46 8.50 3lbjE1 SER 91 HA -0.07 0.29 1.02 -0.75 4.49 4.97 3lbjE1 SER 91 HB2 0.09 0.05 0.01 -0.04 3.95 4.07 3lbjE1 SER 91 HB3 0.11 0.07 0.12 -0.04 3.93 4.19 3lbjE1 VAL 92 H -0.01 0.91 0.31 -0.55 8.24 8.90 3lbjE1 VAL 92 HA 0.20 0.07 0.40 -0.75 4.13 4.04 3lbjE1 VAL 92 HB 0.06 -0.03 0.16 -0.04 2.12 2.27 3lbjE1 VAL 92 HG13 0.07 0.00 0.01 -0.04 0.97 1.01 3lbjE1 VAL 92 HG23 -0.01 0.05 -0.02 -0.04 0.95 0.92 3lbjE1 LYS 93 H 0.14 0.02 -0.27 -0.55 8.42 7.76 3lbjE1 LYS 93 HA 0.03 0.14 0.59 -0.75 4.32 4.32 3lbjE1 LYS 93 HB2 0.05 -0.06 0.00 -0.04 1.87 1.83 3lbjE1 LYS 93 HB3 -0.02 0.04 0.02 -0.04 1.79 1.79 3lbjE1 LYS 93 HG2 -0.08 0.06 0.02 -0.04 1.46 1.41 3lbjE1 LYS 93 HG3 -0.14 -0.07 -0.00 -0.04 1.46 1.21 3lbjE1 LYS 93 HD2 -0.44 -0.01 -0.02 -0.04 1.69 1.18 3lbjE1 LYS 93 HD3 -0.18 0.03 0.00 -0.04 1.68 1.50 3lbjE1 LYS 93 HE2 -0.83 -0.07 -0.02 -0.04 2.99 2.03 3lbjE1 LYS 93 HE3 -0.42 0.02 -0.01 -0.04 2.99 2.53 3lbjE1 ASP 94 H 0.10 0.30 -0.51 -0.55 8.40 7.75 3lbjE1 ASP 94 HA 0.07 0.15 0.52 -0.75 4.63 4.62 3lbjE1 ASP 94 HB2 0.05 0.06 -0.17 -0.04 2.71 2.62 3lbjE1 ASP 94 HB3 0.07 -0.07 0.17 -0.04 2.70 2.83 3lbjE1 PRO 95 HA 0.08 0.12 0.32 -0.51 4.44 4.45 3lbjE1 PRO 95 HB2 -0.15 -0.07 0.17 -0.04 2.28 2.19 3lbjE1 PRO 95 HB3 0.12 0.05 0.08 -0.04 2.02 2.24 3lbjE1 PRO 95 HG2 0.01 -0.02 -0.05 -0.04 2.03 1.92 3lbjE1 PRO 95 HG3 0.07 0.11 0.04 -0.04 2.03 2.21 3lbjE1 PRO 95 HD2 0.10 0.09 -0.02 -0.04 3.68 3.80 3lbjE1 PRO 95 HD3 0.08 0.29 -0.30 -0.04 3.65 3.68 3lbjE1 SER 96 H -0.03 0.29 -0.43 -0.55 8.46 7.75 3lbjE1 SER 96 HA -0.20 0.00 0.29 -0.75 4.49 3.83 3lbjE1 SER 96 HB2 -0.01 0.06 0.11 -0.04 3.95 4.07 3lbjE1 SER 96 HB3 0.02 -0.01 -0.01 -0.04 3.93 3.90 3lbjE1 PRO 97 HA -0.11 0.07 0.43 -0.51 4.44 4.33 3lbjE1 PRO 97 HB2 -0.21 0.03 -0.07 -0.04 2.28 1.98 3lbjE1 PRO 97 HB3 -0.08 0.14 0.09 -0.04 2.02 2.13 3lbjE1 PRO 97 HG2 -0.09 0.02 0.01 -0.04 2.03 1.93 3lbjE1 PRO 97 HG3 -0.03 0.06 0.06 -0.04 2.03 2.08 3lbjE1 PRO 97 HD2 -0.14 0.04 -0.31 -0.04 3.68 3.23 3lbjE1 PRO 97 HD3 -0.04 0.09 0.10 -0.04 3.65 3.76 3lbjE1 LEU 98 H -0.48 0.55 -0.27 -0.55 8.37 7.63 3lbjE1 LEU 98 HA -0.30 0.04 0.30 -0.75 4.35 3.65 3lbjE1 LEU 98 HB2 -0.52 0.32 0.15 -0.04 1.64 1.54 3lbjE1 LEU 98 HB3 -0.29 -0.04 -0.14 -0.04 1.64 1.13 3lbjE1 LEU 98 HG -0.20 -0.03 -0.03 -0.04 1.64 1.34 3lbjE1 LEU 98 HD13 -0.69 -0.00 -0.09 -0.04 0.93 0.11 3lbjE1 LEU 98 HD23 -0.12 0.00 -0.02 -0.04 0.89 0.71 3lbjE1 TYR 99 H -0.45 0.43 -0.25 -0.55 8.29 7.46 3lbjE1 TYR 99 HA -0.04 0.03 0.18 -0.75 4.56 3.97 3lbjE1 TYR 99 HB2 -0.03 0.05 0.13 -0.04 3.06 3.17 3lbjE1 TYR 99 HB3 -0.02 -0.01 0.03 -0.04 2.98 2.93 3lbjE1 TYR 99 HD2 -0.02 0.01 -0.00 -0.04 7.15 7.09 3lbjE1 TYR 99 HE2 -0.01 -0.02 -0.07 -0.04 6.85 6.71 3lbjE1 ASP 100 H 0.03 0.22 -0.05 -0.55 8.40 8.06 3lbjE1 ASP 100 HA 0.03 0.04 0.47 -0.75 4.63 4.42 3lbjE1 ASP 100 HB2 0.01 0.03 0.13 -0.04 2.71 2.84 3lbjE1 ASP 100 HB3 -0.01 0.09 -0.04 -0.04 2.70 2.70 3lbjE1 MET 101 H -0.06 0.32 -0.34 -0.55 8.47 7.84 3lbjE1 MET 101 HA -0.04 0.11 0.43 -0.75 4.52 4.26 3lbjE1 MET 101 HB2 -0.09 0.11 0.05 -0.04 2.15 2.17 3lbjE1 MET 101 HB3 -0.10 0.08 0.09 -0.04 2.03 2.06 3lbjE1 MET 101 HG2 -0.06 0.07 -0.10 -0.04 2.63 2.50 3lbjE1 MET 101 HG3 -0.09 -0.07 -0.35 -0.04 2.56 2.00 3lbjE1 MET 101 HE3 -0.11 -0.01 -0.10 -0.04 2.10 1.84 3lbjE1 LEU 102 H -0.02 0.53 -0.13 -0.55 8.37 8.21 3lbjE1 LEU 102 HA -0.03 -0.02 0.32 -0.75 4.35 3.88 3lbjE1 LEU 102 HB2 0.03 0.12 0.12 -0.04 1.64 1.87 3lbjE1 LEU 102 HB3 0.01 -0.07 -0.02 -0.04 1.64 1.52 3lbjE1 LEU 102 HG -0.04 0.18 0.04 -0.04 1.64 1.79 3lbjE1 LEU 102 HD13 0.04 -0.03 -0.08 -0.04 0.93 0.82 3lbjE1 LEU 102 HD23 -0.04 -0.02 -0.08 -0.04 0.89 0.71 3lbjE1 ARG 103 H 0.01 0.46 -0.10 -0.55 8.46 8.29 3lbjE1 ARG 103 HA 0.00 0.01 0.46 -0.75 4.34 4.06 3lbjE1 ARG 103 HB2 0.01 -0.04 0.12 -0.04 1.90 1.95 3lbjE1 ARG 103 HB3 0.01 0.10 0.16 -0.04 1.80 2.03 3lbjE1 ARG 103 HG2 0.00 0.04 -0.14 -0.04 1.67 1.53 3lbjE1 ARG 103 HG3 0.00 -0.04 0.06 -0.04 1.67 1.65 3lbjE1 ARG 103 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.14 3lbjE1 ARG 103 HD3 0.01 -0.04 0.00 -0.04 3.22 3.14 3lbjE1 LYS 104 H -0.01 0.50 -0.27 -0.55 8.42 8.09 3lbjE1 LYS 104 HA -0.01 0.02 0.43 -0.75 4.32 4.02 3lbjE1 LYS 104 HB2 -0.02 0.15 0.16 -0.04 1.87 2.12 3lbjE1 LYS 104 HB3 -0.01 -0.09 0.07 -0.04 1.79 1.72 3lbjE1 LYS 104 HG2 -0.01 -0.08 0.03 -0.04 1.46 1.36 3lbjE1 LYS 104 HG3 -0.01 0.09 0.06 -0.04 1.46 1.56 3lbjE1 LYS 104 HD2 -0.01 0.05 -0.07 -0.04 1.69 1.61 3lbjE1 LYS 104 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.61 3lbjE1 ASN 105 H -0.02 0.35 -0.28 -0.55 8.53 8.04 3lbjE1 ASN 105 HA -0.02 0.16 0.92 -0.75 4.76 5.06 3lbjE1 ASN 105 HB2 -0.04 0.15 0.05 -0.04 2.88 3.00 3lbjE1 ASN 105 HB3 -0.04 -0.19 0.16 -0.04 2.79 2.68 3lbjE1 ASN 105 HD21 -0.03 -0.00 -0.04 -0.04 7.03 6.91 3lbjE1 ASN 105 HD22 -0.04 0.49 0.07 -0.04 7.74 8.22 3lbjE1 LEU 106 H -0.01 0.44 -0.15 -0.55 8.37 8.11 3lbjE1 LEU 106 HA 0.01 0.12 0.92 -0.75 4.35 4.64 3lbjE1 LEU 106 HB2 0.00 0.12 0.12 -0.04 1.64 1.85 3lbjE1 LEU 106 HB3 0.01 -0.08 -0.05 -0.04 1.64 1.48 3lbjE1 LEU 106 HG -0.01 0.01 -0.18 -0.04 1.64 1.42 3lbjE1 LEU 106 HD13 0.01 -0.03 -0.08 -0.04 0.93 0.78 3lbjE1 LEU 106 HD23 0.00 0.01 -0.15 -0.04 0.89 0.71 3lbjE1 VAL 107 H 0.01 0.59 0.08 -0.55 8.24 8.38 3lbjE1 VAL 107 HA 0.00 0.27 0.72 -0.75 4.13 4.37 3lbjE1 VAL 107 HB 0.01 0.01 0.14 -0.04 2.12 2.24 3lbjE1 VAL 107 HG13 0.00 -0.00 0.06 -0.04 0.97 0.99 3lbjE1 VAL 107 HG23 0.00 0.02 -0.07 -0.04 0.95 0.86