============================================================================= 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 19 0.840 3.282 11.258 3.328 -99.200 -91.000 HIS 20 0.900 -1.252 14.386 5.970 -99.200 -91.000 HIS 23 0.900 2.219 11.386 -0.847 -99.200 -91.000 HIS 29 0.900 -10.907 10.842 3.606 -99.200 -91.000 PHE 36 1.000 -19.042 4.452 -0.377 -99.200 -91.000 PHE 44 1.000 -1.998 7.256 1.109 -99.200 -91.000 PHE 51 1.000 -6.838 6.746 -0.936 -99.200 -91.000 HIS 52 0.900 -3.377 0.926 -5.924 -99.200 -91.000 PHE 57 1.000 -5.287 -1.877 -0.580 -99.200 -91.000 HIS 71 0.900 8.442 -16.911 -3.354 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ul4A5 LEU 51 H 0.01 -0.03 0.01 -0.55 8.37 7.81 1ul4A5 LEU 51 HA 0.01 0.02 0.12 -0.75 4.35 3.74 1ul4A5 LEU 51 HB2 0.01 -0.01 -0.05 -0.04 1.64 1.55 1ul4A5 LEU 51 HB3 0.01 -0.01 -0.08 -0.04 1.64 1.52 1ul4A5 LEU 51 HG 0.00 0.01 0.03 -0.04 1.64 1.65 1ul4A5 LEU 51 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 1ul4A5 LEU 51 HD23 0.01 0.01 -0.01 -0.04 0.89 0.85 1ul4A5 ARG 52 H 0.01 0.19 -0.01 -0.55 8.46 8.09 1ul4A5 ARG 52 HA 0.01 0.17 0.92 -0.75 4.34 4.69 1ul4A5 ARG 52 HB2 0.01 -0.02 0.17 -0.04 1.90 2.01 1ul4A5 ARG 52 HB3 0.01 0.11 0.10 -0.04 1.80 1.98 1ul4A5 ARG 52 HG2 0.01 0.09 0.02 -0.04 1.67 1.74 1ul4A5 ARG 52 HG3 0.01 0.00 -0.23 -0.04 1.67 1.41 1ul4A5 ARG 52 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.10 1ul4A5 ARG 52 HD3 0.00 0.00 0.02 -0.04 3.22 3.20 1ul4A5 LEU 53 H 0.01 0.12 -0.10 -0.55 8.37 7.86 1ul4A5 LEU 53 HA 0.01 0.22 0.68 -0.75 4.35 4.52 1ul4A5 LEU 53 HB2 0.02 -0.08 -0.08 -0.04 1.64 1.46 1ul4A5 LEU 53 HB3 0.02 0.07 -0.00 -0.04 1.64 1.69 1ul4A5 LEU 53 HG 0.01 -0.16 -0.29 -0.04 1.64 1.16 1ul4A5 LEU 53 HD13 0.02 -0.05 -0.08 -0.04 0.93 0.77 1ul4A5 LEU 53 HD23 0.01 0.03 -0.07 -0.04 0.89 0.82 1ul4A5 CYS 54 H 0.02 -0.09 -0.06 -0.55 8.50 7.83 1ul4A5 CYS 54 HA 0.04 0.11 0.09 -0.75 4.58 4.06 1ul4A5 CYS 54 HB2 0.04 -0.09 0.02 -0.04 2.97 2.89 1ul4A5 CYS 54 HB3 0.03 0.14 -0.02 -0.04 2.97 3.08 1ul4A5 GLN 55 H 0.05 0.68 0.44 -0.55 8.47 9.08 1ul4A5 GLN 55 HA 0.00 0.13 0.54 -0.75 4.36 4.28 1ul4A5 GLN 55 HB2 0.02 -0.08 0.09 -0.04 2.15 2.14 1ul4A5 GLN 55 HB3 0.06 0.13 0.21 -0.04 2.02 2.38 1ul4A5 GLN 55 HG2 0.14 0.14 0.20 -0.04 2.40 2.84 1ul4A5 GLN 55 HG3 0.00 -0.12 -0.11 -0.04 2.39 2.12 1ul4A5 GLN 55 HE21 0.19 0.33 0.07 -0.04 6.97 7.52 1ul4A5 GLN 55 HE22 0.21 -0.04 0.05 -0.04 7.69 7.86 1ul4A5 VAL 56 H -0.09 -0.05 -0.03 -0.55 8.24 7.52 1ul4A5 VAL 56 HA -0.25 0.02 0.37 -0.75 4.13 3.51 1ul4A5 VAL 56 HB -0.59 -0.07 -0.06 -0.04 2.12 1.36 1ul4A5 VAL 56 HG13 -0.67 0.04 -0.04 -0.04 0.97 0.27 1ul4A5 VAL 56 HG23 -0.39 -0.02 0.02 -0.04 0.95 0.51 1ul4A5 ASP 57 H -0.15 0.06 0.18 -0.55 8.40 7.94 1ul4A5 ASP 57 HA -0.04 0.21 0.70 -0.75 4.63 4.75 1ul4A5 ASP 57 HB2 -0.06 -0.05 0.20 -0.04 2.71 2.76 1ul4A5 ASP 57 HB3 -0.01 0.00 0.08 -0.04 2.70 2.73 1ul4A5 ARG 58 H 0.00 0.19 0.15 -0.55 8.46 8.25 1ul4A5 ARG 58 HA 0.02 0.04 0.29 -0.75 4.34 3.95 1ul4A5 ARG 58 HB2 0.05 0.00 -0.46 -0.04 1.90 1.44 1ul4A5 ARG 58 HB3 0.06 0.01 0.21 -0.04 1.80 2.03 1ul4A5 ARG 58 HG2 0.03 -0.02 0.03 -0.04 1.67 1.67 1ul4A5 ARG 58 HG3 0.05 0.01 0.02 -0.04 1.67 1.71 1ul4A5 ARG 58 HD2 0.02 -0.01 0.06 -0.04 3.22 3.26 1ul4A5 ARG 58 HD3 0.02 0.00 0.06 -0.04 3.22 3.27 1ul4A5 CYS 59 H 0.03 0.12 -0.46 -0.55 8.50 7.63 1ul4A5 CYS 59 HA 0.13 0.09 0.64 -0.75 4.58 4.69 1ul4A5 CYS 59 HB2 0.15 0.05 -0.20 -0.04 2.97 2.92 1ul4A5 CYS 59 HB3 0.05 0.14 0.01 -0.04 2.97 3.13 1ul4A5 THR 60 H 0.03 0.18 0.10 -0.55 8.28 8.04 1ul4A5 THR 60 HA 0.01 0.26 0.80 -0.75 4.39 4.71 1ul4A5 THR 60 HB 0.00 -0.01 0.19 -0.04 4.32 4.47 1ul4A5 THR 60 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 1ul4A5 ALA 61 H 0.02 0.04 -0.30 -0.55 8.40 7.62 1ul4A5 ALA 61 HA -0.01 0.16 0.70 -0.75 4.34 4.44 1ul4A5 ALA 61 HB3 -0.02 -0.00 0.01 -0.04 1.41 1.36 1ul4A5 ASP 62 H -0.01 0.14 0.17 -0.55 8.40 8.15 1ul4A5 ASP 62 HA 0.00 0.30 0.87 -0.75 4.63 5.05 1ul4A5 ASP 62 HB2 -0.00 0.10 0.06 -0.04 2.71 2.83 1ul4A5 ASP 62 HB3 -0.00 -0.02 0.14 -0.04 2.70 2.78 1ul4A5 MET 63 H 0.01 0.33 0.10 -0.55 8.47 8.36 1ul4A5 MET 63 HA 0.01 0.18 0.78 -0.75 4.52 4.74 1ul4A5 MET 63 HB2 0.01 0.01 -0.03 -0.04 2.15 2.10 1ul4A5 MET 63 HB3 0.02 0.04 0.09 -0.04 2.03 2.14 1ul4A5 MET 63 HG2 -0.01 -0.01 -0.07 -0.04 2.63 2.49 1ul4A5 MET 63 HG3 -0.01 -0.01 -0.39 -0.04 2.56 2.10 1ul4A5 MET 63 HE3 0.04 0.06 -0.28 -0.04 2.10 1.88 1ul4A5 LYS 64 H 0.01 0.13 -0.17 -0.55 8.42 7.84 1ul4A5 LYS 64 HA 0.01 0.08 0.40 -0.75 4.32 4.06 1ul4A5 LYS 64 HB2 0.01 0.00 0.09 -0.04 1.87 1.93 1ul4A5 LYS 64 HB3 0.01 -0.01 0.05 -0.04 1.79 1.79 1ul4A5 LYS 64 HG2 0.01 0.04 -0.04 -0.04 1.46 1.43 1ul4A5 LYS 64 HG3 0.01 0.01 0.03 -0.04 1.46 1.46 1ul4A5 LYS 64 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1ul4A5 LYS 64 HD3 0.01 0.02 -0.12 -0.04 1.68 1.55 1ul4A5 LYS 64 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1ul4A5 LYS 64 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1ul4A5 GLU 65 H 0.01 0.04 -0.30 -0.55 8.60 7.80 1ul4A5 GLU 65 HA 0.02 0.25 0.78 -0.75 4.29 4.58 1ul4A5 GLU 65 HB2 0.01 -0.05 0.11 -0.04 2.09 2.12 1ul4A5 GLU 65 HB3 0.01 0.04 0.09 -0.04 1.99 2.09 1ul4A5 GLU 65 HG2 0.01 0.09 -0.65 -0.04 2.34 1.75 1ul4A5 GLU 65 HG3 0.01 -0.03 -0.11 -0.04 2.34 2.17 1ul4A5 ALA 66 H 0.03 0.25 -0.17 -0.55 8.40 7.97 1ul4A5 ALA 66 HA 0.06 0.18 0.78 -0.75 4.34 4.61 1ul4A5 ALA 66 HB3 0.09 -0.03 0.05 -0.04 1.41 1.48 1ul4A5 LYS 67 H 0.14 0.05 0.16 -0.55 8.42 8.23 1ul4A5 LYS 67 HA 0.03 0.25 0.57 -0.75 4.32 4.42 1ul4A5 LYS 67 HB2 0.04 0.08 0.17 -0.04 1.87 2.13 1ul4A5 LYS 67 HB3 -0.01 -0.23 0.10 -0.04 1.79 1.60 1ul4A5 LYS 67 HG2 0.00 -0.14 0.18 -0.04 1.46 1.46 1ul4A5 LYS 67 HG3 0.00 0.13 0.09 -0.04 1.46 1.64 1ul4A5 LYS 67 HD2 -0.06 0.02 0.05 -0.04 1.69 1.66 1ul4A5 LYS 67 HD3 -0.06 -0.03 0.05 -0.04 1.68 1.61 1ul4A5 LYS 67 HE2 -0.06 0.05 0.02 -0.04 2.99 2.96 1ul4A5 LYS 67 HE3 -0.02 0.02 0.04 -0.04 2.99 2.98 1ul4A5 LEU 68 H 0.01 0.23 0.19 -0.55 8.37 8.26 1ul4A5 LEU 68 HA -0.00 0.16 0.45 -0.75 4.35 4.20 1ul4A5 LEU 68 HB2 0.00 0.01 0.16 -0.04 1.64 1.78 1ul4A5 LEU 68 HB3 0.00 0.05 -0.01 -0.04 1.64 1.64 1ul4A5 LEU 68 HG -0.00 0.04 0.03 -0.04 1.64 1.67 1ul4A5 LEU 68 HD13 -0.02 0.00 0.07 -0.04 0.93 0.94 1ul4A5 LEU 68 HD23 0.00 0.02 0.00 -0.04 0.89 0.87 1ul4A5 TYR 69 H 0.05 0.00 -0.28 -0.55 8.29 7.51 1ul4A5 TYR 69 HA -0.23 0.22 0.56 -0.75 4.56 4.36 1ul4A5 TYR 69 HB2 -0.11 0.04 0.06 -0.04 3.06 3.00 1ul4A5 TYR 69 HB3 -0.25 -0.07 0.05 -0.04 2.98 2.67 1ul4A5 TYR 69 HD2 -0.19 -0.03 -0.11 -0.04 7.15 6.78 1ul4A5 TYR 69 HE2 0.18 0.04 -0.05 -0.04 6.85 6.97 1ul4A5 HIS 70 H 0.03 0.02 -0.17 -0.55 8.41 7.75 1ul4A5 HIS 70 HA -0.02 0.19 0.55 -0.75 4.63 4.60 1ul4A5 HIS 70 HB2 0.04 -0.10 0.13 -0.04 3.26 3.30 1ul4A5 HIS 70 HB3 0.03 0.08 0.06 -0.04 3.20 3.32 1ul4A5 HIS 70 HD2 0.05 0.11 -0.16 -0.04 6.97 6.93 1ul4A5 HIS 70 HE1 0.03 0.04 0.01 -0.04 7.75 7.79 1ul4A5 ARG 71 H 0.03 0.28 -0.27 -0.55 8.46 7.95 1ul4A5 ARG 71 HA 0.03 0.09 0.49 -0.75 4.34 4.20 1ul4A5 ARG 71 HB2 0.00 0.03 0.06 -0.04 1.90 1.95 1ul4A5 ARG 71 HB3 0.00 0.05 -0.06 -0.04 1.80 1.76 1ul4A5 ARG 71 HG2 0.03 -0.01 -0.05 -0.04 1.67 1.60 1ul4A5 ARG 71 HG3 0.04 -0.04 -0.14 -0.04 1.67 1.50 1ul4A5 ARG 71 HD2 0.02 0.04 -0.13 -0.04 3.22 3.11 1ul4A5 ARG 71 HD3 0.01 0.01 -0.06 -0.04 3.22 3.14 1ul4A5 ARG 72 H -0.14 0.16 -0.38 -0.55 8.46 7.55 1ul4A5 ARG 72 HA -0.07 0.11 0.51 -0.75 4.34 4.13 1ul4A5 ARG 72 HB2 -0.15 0.07 0.17 -0.04 1.90 1.96 1ul4A5 ARG 72 HB3 -0.48 0.01 0.14 -0.04 1.80 1.43 1ul4A5 ARG 72 HG2 -0.13 0.04 -0.06 -0.04 1.67 1.48 1ul4A5 ARG 72 HG3 -0.07 -0.03 0.07 -0.04 1.67 1.60 1ul4A5 ARG 72 HD2 -0.25 -0.01 -0.00 -0.04 3.22 2.91 1ul4A5 ARG 72 HD3 -0.05 0.00 -0.01 -0.04 3.22 3.11 1ul4A5 HIS 73 H -0.21 0.13 -0.35 -0.55 8.41 7.43 1ul4A5 HIS 73 HA -0.02 0.22 0.70 -0.75 4.63 4.77 1ul4A5 HIS 73 HB2 -0.12 -0.03 0.07 -0.04 3.26 3.15 1ul4A5 HIS 73 HB3 0.10 0.00 0.06 -0.04 3.20 3.31 1ul4A5 HIS 73 HD2 -1.66 -0.09 -0.03 -0.04 6.97 5.14 1ul4A5 HIS 73 HE1 -0.07 -0.01 -0.02 -0.04 7.75 7.61 1ul4A5 LYS 74 H 0.05 0.05 -0.57 -0.55 8.42 7.40 1ul4A5 LYS 74 HA 0.05 0.04 0.22 -0.75 4.32 3.88 1ul4A5 LYS 74 HB2 0.09 0.19 -0.01 -0.04 1.87 2.10 1ul4A5 LYS 74 HB3 0.05 0.05 0.23 -0.04 1.79 2.08 1ul4A5 LYS 74 HG2 0.03 0.02 -0.00 -0.04 1.46 1.46 1ul4A5 LYS 74 HG3 0.04 0.06 -0.33 -0.04 1.46 1.19 1ul4A5 LYS 74 HD2 0.05 -0.02 -0.07 -0.04 1.69 1.61 1ul4A5 LYS 74 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.63 1ul4A5 LYS 74 HE2 0.03 -0.07 -0.02 -0.04 2.99 2.89 1ul4A5 LYS 74 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 1ul4A5 VAL 75 H 0.11 0.54 -0.00 -0.55 8.24 8.33 1ul4A5 VAL 75 HA 0.08 -0.06 0.77 -0.75 4.13 4.17 1ul4A5 VAL 75 HB 0.23 0.17 -0.25 -0.04 2.12 2.24 1ul4A5 VAL 75 HG13 0.06 0.01 -0.13 -0.04 0.97 0.86 1ul4A5 VAL 75 HG23 0.07 0.03 -0.11 -0.04 0.95 0.90 1ul4A5 CYS 76 H 0.03 0.09 0.12 -0.55 8.50 8.19 1ul4A5 CYS 76 HA -0.43 0.23 0.71 -0.75 4.58 4.34 1ul4A5 CYS 76 HB2 -0.14 0.01 0.12 -0.04 2.97 2.91 1ul4A5 CYS 76 HB3 -0.05 0.10 -0.00 -0.04 2.97 2.98 1ul4A5 GLU 77 H -0.45 0.21 0.16 -0.55 8.60 7.98 1ul4A5 GLU 77 HA -0.06 0.15 0.40 -0.75 4.29 4.02 1ul4A5 GLU 77 HB2 -0.03 -0.00 0.15 -0.04 2.09 2.16 1ul4A5 GLU 77 HB3 -0.05 0.04 0.03 -0.04 1.99 1.96 1ul4A5 GLU 77 HG2 0.04 0.02 0.04 -0.04 2.34 2.40 1ul4A5 GLU 77 HG3 0.18 0.01 0.03 -0.04 2.34 2.52 1ul4A5 VAL 78 H -0.13 0.03 -0.18 -0.55 8.24 7.41 1ul4A5 VAL 78 HA -0.10 0.17 0.31 -0.75 4.13 3.76 1ul4A5 VAL 78 HB -0.27 -0.07 -0.03 -0.04 2.12 1.71 1ul4A5 VAL 78 HG13 -0.23 0.04 -0.05 -0.04 0.97 0.68 1ul4A5 VAL 78 HG23 -0.10 0.01 0.02 -0.04 0.95 0.84 1ul4A5 HIS 79 H -0.05 -0.01 -0.41 -0.55 8.41 7.40 1ul4A5 HIS 79 HA 0.04 0.19 0.69 -0.75 4.63 4.80 1ul4A5 HIS 79 HB2 0.02 -0.12 0.06 -0.04 3.26 3.18 1ul4A5 HIS 79 HB3 0.16 0.06 -0.04 -0.04 3.20 3.33 1ul4A5 HIS 79 HD2 -0.01 -0.11 -0.04 -0.04 6.97 6.77 1ul4A5 HIS 79 HE1 0.00 0.07 -0.06 -0.04 7.75 7.72 1ul4A5 ALA 80 H -0.04 0.48 -0.03 -0.55 8.40 8.26 1ul4A5 ALA 80 HA -0.54 0.05 0.38 -0.75 4.34 3.48 1ul4A5 ALA 80 HB3 -0.10 -0.01 -0.07 -0.04 1.41 1.19 1ul4A5 LYS 81 H -0.03 0.41 -0.32 -0.55 8.42 7.92 1ul4A5 LYS 81 HA -0.01 0.23 0.83 -0.75 4.32 4.62 1ul4A5 LYS 81 HB2 0.01 -0.11 -0.00 -0.04 1.87 1.72 1ul4A5 LYS 81 HB3 -0.01 0.03 0.09 -0.04 1.79 1.86 1ul4A5 LYS 81 HG2 -0.00 -0.06 0.05 -0.04 1.46 1.40 1ul4A5 LYS 81 HG3 -0.00 0.05 0.14 -0.04 1.46 1.61 1ul4A5 LYS 81 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1ul4A5 LYS 81 HD3 0.00 0.08 0.03 -0.04 1.68 1.75 1ul4A5 LYS 81 HE2 0.00 -0.03 0.00 -0.04 2.99 2.92 1ul4A5 LYS 81 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.94 1ul4A5 ALA 82 H 0.03 0.21 -0.64 -0.55 8.40 7.45 1ul4A5 ALA 82 HA 0.01 0.13 0.65 -0.75 4.34 4.38 1ul4A5 ALA 82 HB3 0.07 0.06 0.11 -0.04 1.41 1.61 1ul4A5 SER 83 H 0.03 0.06 0.16 -0.55 8.46 8.16 1ul4A5 SER 83 HA 0.01 0.25 0.83 -0.75 4.49 4.82 1ul4A5 SER 83 HB2 0.01 0.01 0.03 -0.04 3.95 3.97 1ul4A5 SER 83 HB3 0.01 -0.03 0.07 -0.04 3.93 3.95 1ul4A5 SER 84 H 0.06 0.00 0.05 -0.55 8.46 8.02 1ul4A5 SER 84 HA 0.08 0.14 0.48 -0.75 4.49 4.43 1ul4A5 SER 84 HB2 0.09 -0.01 -0.02 -0.04 3.95 3.97 1ul4A5 SER 84 HB3 0.05 0.19 -0.19 -0.04 3.93 3.93 1ul4A5 VAL 85 H 0.13 0.48 0.21 -0.55 8.24 8.51 1ul4A5 VAL 85 HA 0.15 0.18 0.89 -0.75 4.13 4.59 1ul4A5 VAL 85 HB -0.11 0.03 0.01 -0.04 2.12 2.01 1ul4A5 VAL 85 HG13 -0.10 -0.01 -0.04 -0.04 0.97 0.78 1ul4A5 VAL 85 HG23 0.27 0.01 -0.06 -0.04 0.95 1.13 1ul4A5 PHE 86 H 0.18 0.17 0.07 -0.55 8.34 8.21 1ul4A5 PHE 86 HA -0.02 0.26 0.66 -0.75 4.62 4.77 1ul4A5 PHE 86 HB2 0.00 0.02 0.05 -0.04 3.15 3.17 1ul4A5 PHE 86 HB3 -0.02 -0.03 0.17 -0.04 3.06 3.14 1ul4A5 PHE 86 HD2 -0.00 -0.03 -0.15 -0.04 7.28 7.06 1ul4A5 PHE 86 HE2 0.00 -0.05 -0.03 -0.04 7.38 7.27 1ul4A5 PHE 86 HZ 0.00 -0.03 0.03 -0.04 7.32 7.28 1ul4A5 LEU 87 H -0.14 0.55 0.07 -0.55 8.37 8.30 1ul4A5 LEU 87 HA -0.16 0.06 0.85 -0.75 4.35 4.34 1ul4A5 LEU 87 HB2 -0.24 -0.01 0.00 -0.04 1.64 1.35 1ul4A5 LEU 87 HB3 -0.15 0.03 -0.01 -0.04 1.64 1.47 1ul4A5 LEU 87 HG -0.19 -0.01 0.03 -0.04 1.64 1.43 1ul4A5 LEU 87 HD13 -0.54 -0.01 -0.11 -0.04 0.93 0.22 1ul4A5 LEU 87 HD23 -0.16 0.02 -0.10 -0.04 0.89 0.60 1ul4A5 SER 88 H -0.13 0.20 0.16 -0.55 8.46 8.14 1ul4A5 SER 88 HA -0.11 0.05 0.32 -0.75 4.49 4.01 1ul4A5 SER 88 HB2 -0.11 0.18 -0.09 -0.04 3.95 3.89 1ul4A5 SER 88 HB3 -0.09 0.01 0.21 -0.04 3.93 4.03 1ul4A5 GLY 89 H -0.43 0.08 -0.72 -0.55 8.43 6.81 1ul4A5 GLY 89 HA2 -1.02 -0.00 0.20 -0.51 4.01 2.68 1ul4A5 GLY 89 HA3 -0.34 0.18 0.62 -0.51 4.01 3.96 1ul4A5 LEU 90 H -0.32 0.34 -0.64 -0.55 8.37 7.20 1ul4A5 LEU 90 HA -0.17 0.11 0.69 -0.75 4.35 4.22 1ul4A5 LEU 90 HB2 -0.11 0.10 0.03 -0.04 1.64 1.62 1ul4A5 LEU 90 HB3 -0.05 -0.04 -0.08 -0.04 1.64 1.43 1ul4A5 LEU 90 HG -0.04 -0.01 0.03 -0.04 1.64 1.58 1ul4A5 LEU 90 HD13 -0.08 0.03 -0.10 -0.04 0.93 0.74 1ul4A5 LEU 90 HD23 -0.02 -0.01 -0.00 -0.04 0.89 0.81 1ul4A5 ASN 91 H 0.02 0.11 0.17 -0.55 8.53 8.28 1ul4A5 ASN 91 HA 0.10 0.37 0.74 -0.75 4.76 5.22 1ul4A5 ASN 91 HB2 0.11 -0.09 0.21 -0.04 2.88 3.06 1ul4A5 ASN 91 HB3 0.12 0.06 0.02 -0.04 2.79 2.95 1ul4A5 ASN 91 HD21 0.11 0.01 -0.01 -0.04 7.03 7.11 1ul4A5 ASN 91 HD22 0.15 0.01 -0.03 -0.04 7.74 7.83 1ul4A5 GLN 92 H 0.05 0.45 0.35 -0.55 8.47 8.78 1ul4A5 GLN 92 HA 0.22 0.22 1.05 -0.75 4.36 5.09 1ul4A5 GLN 92 HB2 -0.07 -0.10 0.00 -0.04 2.15 1.94 1ul4A5 GLN 92 HB3 0.27 -0.01 -0.06 -0.04 2.02 2.18 1ul4A5 GLN 92 HG2 0.12 -0.03 -0.41 -0.04 2.40 2.03 1ul4A5 GLN 92 HG3 -0.01 0.06 -0.39 -0.04 2.39 2.01 1ul4A5 GLN 92 HE21 -0.05 0.11 -0.15 -0.04 6.97 6.84 1ul4A5 GLN 92 HE22 -0.03 -0.01 -0.15 -0.04 7.69 7.46 1ul4A5 ARG 93 H 0.41 0.54 0.16 -0.55 8.46 9.01 1ul4A5 ARG 93 HA 0.16 0.13 0.87 -0.75 4.34 4.75 1ul4A5 ARG 93 HB2 -0.56 -0.01 -0.13 -0.04 1.90 1.17 1ul4A5 ARG 93 HB3 -1.63 0.01 -0.20 -0.04 1.80 -0.06 1ul4A5 ARG 93 HG2 -0.58 0.05 -0.08 -0.04 1.67 1.02 1ul4A5 ARG 93 HG3 -0.16 -0.08 -0.01 -0.04 1.67 1.38 1ul4A5 ARG 93 HD2 -0.13 0.12 0.06 -0.04 3.22 3.23 1ul4A5 ARG 93 HD3 -0.07 -0.09 -0.05 -0.04 3.22 2.97 1ul4A5 PHE 94 H 0.09 0.23 0.04 -0.55 8.34 8.14 1ul4A5 PHE 94 HA -1.27 -0.00 0.37 -0.75 4.62 2.96 1ul4A5 PHE 94 HB2 -0.47 0.02 0.05 -0.04 3.15 2.71 1ul4A5 PHE 94 HB3 -0.23 0.10 0.17 -0.04 3.06 3.06 1ul4A5 PHE 94 HD2 -0.71 -0.03 -0.16 -0.04 7.28 6.34 1ul4A5 PHE 94 HE2 -0.13 0.01 -0.15 -0.04 7.38 7.08 1ul4A5 PHE 94 HZ -0.43 0.02 -0.11 -0.04 7.32 6.76 1ul4A5 CYS 95 H -0.69 0.51 0.32 -0.55 8.50 8.09 1ul4A5 CYS 95 HA -0.06 0.14 0.75 -0.75 4.58 4.65 1ul4A5 CYS 95 HB2 0.15 0.08 -0.02 -0.04 2.97 3.14 1ul4A5 CYS 95 HB3 -0.54 0.22 0.17 -0.04 2.97 2.78 1ul4A5 GLN 96 H -0.12 0.38 0.19 -0.55 8.47 8.38 1ul4A5 GLN 96 HA -0.29 0.10 0.40 -0.75 4.36 3.81 1ul4A5 GLN 96 HB2 0.07 0.12 0.15 -0.04 2.15 2.45 1ul4A5 GLN 96 HB3 0.02 0.00 0.01 -0.04 2.02 2.01 1ul4A5 GLN 96 HG2 0.11 -0.01 0.09 -0.04 2.40 2.55 1ul4A5 GLN 96 HG3 0.30 0.03 0.02 -0.04 2.39 2.71 1ul4A5 GLN 96 HE21 0.17 -0.02 -0.00 -0.04 6.97 7.08 1ul4A5 GLN 96 HE22 0.03 -0.00 -0.01 -0.04 7.69 7.67 1ul4A5 GLN 97 H -0.06 0.04 -0.20 -0.55 8.47 7.70 1ul4A5 GLN 97 HA -0.02 0.12 0.40 -0.75 4.36 4.11 1ul4A5 GLN 97 HB2 0.01 -0.13 0.14 -0.04 2.15 2.13 1ul4A5 GLN 97 HB3 0.00 0.06 -0.04 -0.04 2.02 2.01 1ul4A5 GLN 97 HG2 0.00 0.07 0.08 -0.04 2.40 2.51 1ul4A5 GLN 97 HG3 0.02 -0.05 0.08 -0.04 2.39 2.40 1ul4A5 GLN 97 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.93 1ul4A5 GLN 97 HE22 -0.01 0.11 0.02 -0.04 7.69 7.77 1ul4A5 CYS 98 H -0.13 0.14 -0.29 -0.55 8.50 7.67 1ul4A5 CYS 98 HA -0.05 0.25 0.86 -0.75 4.58 4.88 1ul4A5 CYS 98 HB2 -0.08 0.01 0.03 -0.04 2.97 2.89 1ul4A5 CYS 98 HB3 -0.00 0.04 0.14 -0.04 2.97 3.10 1ul4A5 SER 99 H -0.25 0.15 -0.39 -0.55 8.46 7.43 1ul4A5 SER 99 HA -0.53 -0.03 0.29 -0.75 4.49 3.47 1ul4A5 SER 99 HB2 -0.14 -0.00 -0.11 -0.04 3.95 3.66 1ul4A5 SER 99 HB3 -0.13 0.14 -0.06 -0.04 3.93 3.82 1ul4A5 ARG 100 H -0.45 0.04 -0.66 -0.55 8.46 6.83 1ul4A5 ARG 100 HA -0.26 0.20 0.84 -0.75 4.34 4.37 1ul4A5 ARG 100 HB2 -0.10 -0.09 0.15 -0.04 1.90 1.82 1ul4A5 ARG 100 HB3 -0.11 0.10 -0.05 -0.04 1.80 1.71 1ul4A5 ARG 100 HG2 -0.16 0.19 -0.06 -0.04 1.67 1.60 1ul4A5 ARG 100 HG3 -0.48 -0.06 -0.21 -0.04 1.67 0.88 1ul4A5 ARG 100 HD2 0.16 -0.09 -0.01 -0.04 3.22 3.24 1ul4A5 ARG 100 HD3 0.08 0.03 0.00 -0.04 3.22 3.29 1ul4A5 PHE 101 H 0.02 0.15 0.12 -0.55 8.34 8.08 1ul4A5 PHE 101 HA -0.17 0.15 0.78 -0.75 4.62 4.64 1ul4A5 PHE 101 HB2 -0.02 -0.00 0.04 -0.04 3.15 3.12 1ul4A5 PHE 101 HB3 0.02 0.02 -0.13 -0.04 3.06 2.93 1ul4A5 PHE 101 HD2 0.07 0.03 -0.39 -0.04 7.28 6.95 1ul4A5 PHE 101 HE2 0.15 0.00 -0.18 -0.04 7.38 7.32 1ul4A5 PHE 101 HZ 0.14 0.04 -0.17 -0.04 7.32 7.29 1ul4A5 HIS 102 H 0.38 0.49 0.26 -0.55 8.41 8.99 1ul4A5 HIS 102 HA 0.10 0.14 0.77 -0.75 4.63 4.88 1ul4A5 HIS 102 HB2 0.20 0.08 -0.03 -0.04 3.26 3.47 1ul4A5 HIS 102 HB3 -0.13 -0.03 0.10 -0.04 3.20 3.09 1ul4A5 HIS 102 HD2 -0.09 -0.04 -0.07 -0.04 6.97 6.72 1ul4A5 HIS 102 HE1 -0.04 0.01 -0.04 -0.04 7.75 7.64 1ul4A5 ASP 103 H 0.12 0.12 0.14 -0.55 8.40 8.22 1ul4A5 ASP 103 HA 0.15 0.19 0.52 -0.75 4.63 4.73 1ul4A5 ASP 103 HB2 0.04 0.06 0.12 -0.04 2.71 2.89 1ul4A5 ASP 103 HB3 0.01 -0.05 0.07 -0.04 2.70 2.69 1ul4A5 LEU 104 H 0.15 0.46 0.34 -0.55 8.37 8.78 1ul4A5 LEU 104 HA 0.43 0.11 0.33 -0.75 4.35 4.47 1ul4A5 LEU 104 HB2 0.13 0.20 0.25 -0.04 1.64 2.18 1ul4A5 LEU 104 HB3 0.12 -0.03 -0.01 -0.04 1.64 1.68 1ul4A5 LEU 104 HG 0.14 0.07 0.03 -0.04 1.64 1.84 1ul4A5 LEU 104 HD13 0.10 0.02 -0.23 -0.04 0.93 0.79 1ul4A5 LEU 104 HD23 0.09 -0.01 -0.00 -0.04 0.89 0.92 1ul4A5 GLN 105 H 0.08 0.01 -0.28 -0.55 8.47 7.74 1ul4A5 GLN 105 HA 0.05 0.14 0.39 -0.75 4.36 4.18 1ul4A5 GLN 105 HB2 0.01 -0.07 0.03 -0.04 2.15 2.08 1ul4A5 GLN 105 HB3 -0.01 0.02 -0.01 -0.04 2.02 1.98 1ul4A5 GLN 105 HG2 0.03 0.05 0.04 -0.04 2.40 2.48 1ul4A5 GLN 105 HG3 0.03 -0.03 0.03 -0.04 2.39 2.38 1ul4A5 GLN 105 HE21 -0.01 0.01 0.01 -0.04 6.97 6.95 1ul4A5 GLN 105 HE22 -0.00 0.00 0.00 -0.04 7.69 7.65 1ul4A5 GLU 106 H -0.04 0.40 -0.69 -0.55 8.60 7.71 1ul4A5 GLU 106 HA -0.20 0.10 0.64 -0.75 4.29 4.07 1ul4A5 GLU 106 HB2 -0.36 0.13 0.08 -0.04 2.09 1.90 1ul4A5 GLU 106 HB3 -0.57 -0.06 0.18 -0.04 1.99 1.50 1ul4A5 GLU 106 HG2 -0.24 -0.02 0.02 -0.04 2.34 2.05 1ul4A5 GLU 106 HG3 -0.16 -0.02 -0.14 -0.04 2.34 1.98 1ul4A5 PHE 107 H 0.03 0.29 -0.72 -0.55 8.34 7.40 1ul4A5 PHE 107 HA 0.03 0.10 0.67 -0.75 4.62 4.66 1ul4A5 PHE 107 HB2 0.05 0.06 0.05 -0.04 3.15 3.26 1ul4A5 PHE 107 HB3 0.04 0.13 0.00 -0.04 3.06 3.19 1ul4A5 PHE 107 HD2 0.06 -0.01 -0.15 -0.04 7.28 7.13 1ul4A5 PHE 107 HE2 0.09 -0.16 -0.39 -0.04 7.38 6.88 1ul4A5 PHE 107 HZ 0.06 -0.03 -0.20 -0.04 7.32 7.10 1ul4A5 ASP 108 H 0.12 0.07 0.05 -0.55 8.40 8.10 1ul4A5 ASP 108 HA 0.06 0.07 0.43 -0.75 4.63 4.44 1ul4A5 ASP 108 HB2 0.05 0.06 0.15 -0.04 2.71 2.93 1ul4A5 ASP 108 HB3 0.05 -0.35 0.09 -0.04 2.70 2.45 1ul4A5 GLU 109 H 0.05 0.06 0.18 -0.55 8.60 8.34 1ul4A5 GLU 109 HA 0.05 0.17 0.42 -0.75 4.29 4.17 1ul4A5 GLU 109 HB2 0.03 -0.09 0.16 -0.04 2.09 2.15 1ul4A5 GLU 109 HB3 0.03 0.03 -0.01 -0.04 1.99 2.00 1ul4A5 GLU 109 HG2 0.04 0.06 0.07 -0.04 2.34 2.46 1ul4A5 GLU 109 HG3 0.04 -0.01 0.07 -0.04 2.34 2.40 1ul4A5 ALA 110 H 0.04 -0.12 -0.16 -0.55 8.40 7.61 1ul4A5 ALA 110 HA 0.03 0.23 0.76 -0.75 4.34 4.60 1ul4A5 ALA 110 HB3 0.02 -0.01 0.01 -0.04 1.41 1.39 1ul4A5 LYS 111 H 0.05 -0.14 -0.05 -0.55 8.42 7.72 1ul4A5 LYS 111 HA 0.05 0.07 0.46 -0.75 4.32 4.15 1ul4A5 LYS 111 HB2 0.07 -0.10 0.11 -0.04 1.87 1.90 1ul4A5 LYS 111 HB3 0.07 0.01 -0.00 -0.04 1.79 1.83 1ul4A5 LYS 111 HG2 0.03 0.08 -0.04 -0.04 1.46 1.49 1ul4A5 LYS 111 HG3 0.03 0.04 -0.03 -0.04 1.46 1.46 1ul4A5 LYS 111 HD2 0.03 -0.15 0.08 -0.04 1.69 1.61 1ul4A5 LYS 111 HD3 0.02 0.03 0.00 -0.04 1.68 1.69 1ul4A5 LYS 111 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 1ul4A5 LYS 111 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 1ul4A5 ARG 112 H 0.06 0.10 0.10 -0.55 8.46 8.17 1ul4A5 ARG 112 HA 0.07 0.29 0.84 -0.75 4.34 4.80 1ul4A5 ARG 112 HB2 0.02 0.02 0.05 -0.04 1.90 1.95 1ul4A5 ARG 112 HB3 0.01 -0.05 0.23 -0.04 1.80 1.95 1ul4A5 ARG 112 HG2 -0.03 -0.03 0.04 -0.04 1.67 1.61 1ul4A5 ARG 112 HG3 -0.11 -0.00 0.06 -0.04 1.67 1.57 1ul4A5 ARG 112 HD2 -0.02 0.07 -0.08 -0.04 3.22 3.15 1ul4A5 ARG 112 HD3 0.02 0.04 -0.40 -0.04 3.22 2.84 1ul4A5 SER 113 H 0.22 0.14 -0.21 -0.55 8.46 8.06 1ul4A5 SER 113 HA 0.25 0.14 0.78 -0.75 4.49 4.90 1ul4A5 SER 113 HB2 0.07 0.12 0.05 -0.04 3.95 4.15 1ul4A5 SER 113 HB3 0.07 -0.10 0.18 -0.04 3.93 4.04 1ul4A5 CYS 114 H 0.09 -0.00 0.14 -0.55 8.50 8.17 1ul4A5 CYS 114 HA -0.13 0.29 0.53 -0.75 4.58 4.51 1ul4A5 CYS 114 HB2 0.05 -0.05 0.15 -0.04 2.97 3.08 1ul4A5 CYS 114 HB3 -0.01 0.02 0.10 -0.04 2.97 3.04 1ul4A5 ARG 115 H -0.10 0.05 0.19 -0.55 8.46 8.04 1ul4A5 ARG 115 HA -0.05 0.22 0.82 -0.75 4.34 4.58 1ul4A5 ARG 115 HB2 -0.11 -0.01 0.09 -0.04 1.90 1.83 1ul4A5 ARG 115 HB3 -0.06 -0.01 -0.04 -0.04 1.80 1.65 1ul4A5 ARG 115 HG2 -0.06 -0.02 -0.03 -0.04 1.67 1.52 1ul4A5 ARG 115 HG3 -0.11 0.11 -0.22 -0.04 1.67 1.41 1ul4A5 ARG 115 HD2 -0.12 0.05 -0.05 -0.04 3.22 3.07 1ul4A5 ARG 115 HD3 -0.09 -0.03 -0.03 -0.04 3.22 3.03 1ul4A5 ARG 116 H -0.06 -0.04 0.12 -0.55 8.46 7.93 1ul4A5 ARG 116 HA -0.04 0.10 0.49 -0.75 4.34 4.13 1ul4A5 ARG 116 HB2 -0.05 -0.03 0.14 -0.04 1.90 1.92 1ul4A5 ARG 116 HB3 -0.03 0.04 0.05 -0.04 1.80 1.82 1ul4A5 ARG 116 HG2 -0.03 0.04 -0.00 -0.04 1.67 1.64 1ul4A5 ARG 116 HG3 -0.03 0.03 -0.00 -0.04 1.67 1.63 1ul4A5 ARG 116 HD2 -0.05 -0.05 -0.00 -0.04 3.22 3.08 1ul4A5 ARG 116 HD3 -0.03 0.04 0.00 -0.04 3.22 3.19 1ul4A5 ARG 117 H -0.03 0.17 0.10 -0.55 8.46 8.15 1ul4A5 ARG 117 HA -0.03 0.06 0.35 -0.75 4.34 3.97 1ul4A5 ARG 117 HB2 -0.02 -0.03 -0.47 -0.04 1.90 1.34 1ul4A5 ARG 117 HB3 -0.01 0.04 0.14 -0.04 1.80 1.92 1ul4A5 ARG 117 HG2 -0.02 -0.03 0.01 -0.04 1.67 1.60 1ul4A5 ARG 117 HG3 -0.01 -0.00 -0.03 -0.04 1.67 1.59 1ul4A5 ARG 117 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1ul4A5 ARG 117 HD3 -0.01 0.04 -0.12 -0.04 3.22 3.08 1ul4A5 LEU 118 H -0.02 0.55 -0.33 -0.55 8.37 8.03 1ul4A5 LEU 118 HA -0.01 0.01 0.30 -0.75 4.35 3.90 1ul4A5 LEU 118 HB2 -0.00 -0.04 -0.11 -0.04 1.64 1.45 1ul4A5 LEU 118 HB3 -0.00 0.10 -0.18 -0.04 1.64 1.51 1ul4A5 LEU 118 HG 0.03 -0.07 -0.06 -0.04 1.64 1.50 1ul4A5 LEU 118 HD13 0.01 0.00 -0.04 -0.04 0.93 0.86 1ul4A5 LEU 118 HD23 0.01 -0.02 0.00 -0.04 0.89 0.85 1ul4A5 ALA 119 H -0.03 0.13 -0.48 -0.55 8.40 7.47 1ul4A5 ALA 119 HA -0.03 -0.00 0.28 -0.75 4.34 3.83 1ul4A5 ALA 119 HB3 -0.04 0.01 0.05 -0.04 1.41 1.39 1ul4A5 GLY 120 H -0.07 -0.01 -0.03 -0.55 8.43 7.78 1ul4A5 GLY 120 HA2 -0.26 0.31 0.91 -0.51 4.01 4.46 1ul4A5 GLY 120 HA3 -0.20 -0.04 0.35 -0.51 4.01 3.62 1ul4A5 HIS 121 H -0.05 0.17 0.11 -0.55 8.41 8.09 1ul4A5 HIS 121 HA -0.00 0.16 0.99 -0.75 4.63 5.02 1ul4A5 HIS 121 HB2 -0.00 -0.01 0.18 -0.04 3.26 3.39 1ul4A5 HIS 121 HB3 -0.00 0.03 0.08 -0.04 3.20 3.26 1ul4A5 HIS 121 HD2 0.00 -0.01 -0.00 -0.04 6.97 6.91 1ul4A5 HIS 121 HE1 -0.00 0.01 -0.10 -0.04 7.75 7.62 1ul4A5 ASN 122 H 0.04 0.13 0.06 -0.55 8.53 8.22 1ul4A5 ASN 122 HA 0.02 0.11 0.47 -0.75 4.76 4.61 1ul4A5 ASN 122 HB2 0.01 0.01 0.07 -0.04 2.88 2.93 1ul4A5 ASN 122 HB3 0.01 -0.03 0.01 -0.04 2.79 2.73 1ul4A5 ASN 122 HD21 0.00 -0.03 0.07 -0.04 7.03 7.03 1ul4A5 ASN 122 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.70 1ul4A5 GLU 123 H 0.01 0.16 0.05 -0.55 8.60 8.28 1ul4A5 GLU 123 HA 0.01 0.29 0.86 -0.75 4.29 4.70 1ul4A5 GLU 123 HB2 0.01 -0.03 0.10 -0.04 2.09 2.13 1ul4A5 GLU 123 HB3 0.01 0.01 0.05 -0.04 1.99 2.01 1ul4A5 GLU 123 HG2 0.01 0.19 0.13 -0.04 2.34 2.63 1ul4A5 GLU 123 HG3 0.02 0.05 -0.19 -0.04 2.34 2.19 1ul4A5 ARG 124 H 0.01 0.11 0.06 -0.55 8.46 8.08 1ul4A5 ARG 124 HA -0.00 0.26 0.98 -0.75 4.34 4.83 1ul4A5 ARG 124 HB2 -0.00 -0.02 -0.06 -0.04 1.90 1.78 1ul4A5 ARG 124 HB3 0.00 -0.06 0.10 -0.04 1.80 1.79 1ul4A5 ARG 124 HG2 -0.00 0.02 -0.14 -0.04 1.67 1.51 1ul4A5 ARG 124 HG3 -0.00 0.04 0.05 -0.04 1.67 1.71 1ul4A5 ARG 124 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.13 1ul4A5 ARG 124 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 1ul4A5 ARG 125 H 0.00 0.06 0.12 -0.55 8.46 8.09 1ul4A5 ARG 125 HA -0.00 0.25 0.80 -0.75 4.34 4.64 1ul4A5 ARG 125 HB2 -0.00 -0.02 0.07 -0.04 1.90 1.91 1ul4A5 ARG 125 HB3 -0.00 0.03 0.20 -0.04 1.80 1.99 1ul4A5 ARG 125 HG2 -0.00 0.09 -0.04 -0.04 1.67 1.68 1ul4A5 ARG 125 HG3 -0.00 -0.11 -0.41 -0.04 1.67 1.11 1ul4A5 ARG 125 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.13 1ul4A5 ARG 125 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 1ul4A5 ARG 126 H 0.00 0.10 -0.06 -0.55 8.46 7.95 1ul4A5 ARG 126 HA -0.00 0.06 0.41 -0.75 4.34 4.05 1ul4A5 ARG 126 HB2 -0.01 0.10 0.04 -0.04 1.90 1.99 1ul4A5 ARG 126 HB3 -0.00 0.22 0.15 -0.04 1.80 2.13 1ul4A5 ARG 126 HG2 0.00 0.05 -0.19 -0.04 1.67 1.49 1ul4A5 ARG 126 HG3 0.00 -0.30 -0.11 -0.04 1.67 1.23 1ul4A5 ARG 126 HD2 0.01 0.05 -0.16 -0.04 3.22 3.08 1ul4A5 ARG 126 HD3 -0.00 0.07 -0.07 -0.04 3.22 3.17 1ul4A5 LYS 127 H -0.01 0.12 0.09 -0.55 8.42 8.07 1ul4A5 LYS 127 HA -0.00 0.12 0.59 -0.75 4.32 4.27 1ul4A5 LYS 127 HB2 -0.01 -0.01 0.06 -0.04 1.87 1.88 1ul4A5 LYS 127 HB3 -0.01 0.10 0.03 -0.04 1.79 1.86 1ul4A5 LYS 127 HG2 -0.00 -0.02 -0.05 -0.04 1.46 1.35 1ul4A5 LYS 127 HG3 -0.00 0.01 -0.01 -0.04 1.46 1.42 1ul4A5 LYS 127 HD2 -0.00 -0.03 0.06 -0.04 1.69 1.68 1ul4A5 LYS 127 HD3 -0.00 0.01 0.00 -0.04 1.68 1.65 1ul4A5 LYS 127 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 1ul4A5 LYS 127 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 1ul4A5 SER 128 H -0.01 0.10 0.13 -0.55 8.46 8.13 1ul4A5 SER 128 HA -0.07 0.00 0.43 -0.75 4.49 4.11 1ul4A5 SER 128 HB2 -0.08 0.07 -0.01 -0.04 3.95 3.89 1ul4A5 SER 128 HB3 -0.01 0.06 0.12 -0.04 3.93 4.06 1ul4A5 SER 129 H -0.12 -0.00 0.27 -0.55 8.46 8.06 1ul4A5 SER 129 HA -0.06 0.21 0.89 -0.75 4.49 4.77 1ul4A5 SER 129 HB2 -0.04 -0.02 -0.02 -0.04 3.95 3.83 1ul4A5 SER 129 HB3 -0.04 0.03 -0.08 -0.04 3.93 3.81 1ul4A5 GLY 130 H -0.17 -0.05 0.17 -0.55 8.43 7.83 1ul4A5 GLY 130 HA2 -0.08 0.02 0.40 -0.51 4.01 3.85 1ul4A5 GLY 130 HA3 -0.16 0.03 0.32 -0.51 4.01 3.70 1ul4A5 GLU 131 H -0.04 0.10 0.11 -0.55 8.60 8.22 1ul4A5 GLU 131 HA -0.04 0.25 0.62 -0.75 4.29 4.36 1ul4A5 GLU 131 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.12 1ul4A5 GLU 131 HB3 -0.01 0.01 0.07 -0.04 1.99 2.02 1ul4A5 GLU 131 HG2 -0.04 0.14 -0.17 -0.04 2.34 2.23 1ul4A5 GLU 131 HG3 -0.03 -0.01 0.02 -0.04 2.34 2.28