============================================================================= 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 3.703 11.180 3.354 -99.200 -91.000 HIS 20 0.900 -0.774 14.088 5.927 -99.200 -91.000 HIS 23 0.900 2.232 11.577 -1.225 -99.200 -91.000 HIS 29 0.900 -10.633 11.313 3.148 -99.200 -91.000 PHE 36 1.000 -18.907 5.460 -0.092 -99.200 -91.000 PHE 44 1.000 -1.944 7.572 0.358 -99.200 -91.000 PHE 51 1.000 -6.741 6.907 -1.750 -99.200 -91.000 HIS 52 0.900 -3.175 -0.178 -5.299 -99.200 -91.000 PHE 57 1.000 -4.926 -2.502 0.035 -99.200 -91.000 HIS 71 0.900 8.910 -17.315 -1.737 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ul4A16 LEU 51 H 0.00 0.00 0.04 -0.55 8.37 7.87 1ul4A16 LEU 51 HA 0.00 -0.04 0.17 -0.75 4.35 3.73 1ul4A16 LEU 51 HB2 0.00 -0.09 -0.03 -0.04 1.64 1.49 1ul4A16 LEU 51 HB3 0.01 0.02 -0.20 -0.04 1.64 1.42 1ul4A16 LEU 51 HG 0.00 0.04 -0.02 -0.04 1.64 1.62 1ul4A16 LEU 51 HD13 0.00 0.01 -0.14 -0.04 0.93 0.76 1ul4A16 LEU 51 HD23 0.00 -0.00 0.00 -0.04 0.89 0.85 1ul4A16 ARG 52 H 0.00 0.17 0.00 -0.55 8.46 8.09 1ul4A16 ARG 52 HA 0.01 0.10 0.67 -0.75 4.34 4.36 1ul4A16 ARG 52 HB2 0.00 -0.02 0.18 -0.04 1.90 2.02 1ul4A16 ARG 52 HB3 0.00 0.09 0.13 -0.04 1.80 1.98 1ul4A16 ARG 52 HG2 0.01 -0.02 -0.07 -0.04 1.67 1.55 1ul4A16 ARG 52 HG3 0.00 -0.01 0.02 -0.04 1.67 1.65 1ul4A16 ARG 52 HD2 0.00 0.07 0.00 -0.04 3.22 3.26 1ul4A16 ARG 52 HD3 0.01 0.05 0.01 -0.04 3.22 3.25 1ul4A16 LEU 53 H 0.01 0.22 0.05 -0.55 8.37 8.11 1ul4A16 LEU 53 HA 0.01 0.22 0.82 -0.75 4.35 4.64 1ul4A16 LEU 53 HB2 0.01 0.01 0.01 -0.04 1.64 1.62 1ul4A16 LEU 53 HB3 0.01 0.04 -0.00 -0.04 1.64 1.64 1ul4A16 LEU 53 HG 0.01 -0.13 -0.33 -0.04 1.64 1.14 1ul4A16 LEU 53 HD13 0.01 0.03 -0.02 -0.04 0.93 0.90 1ul4A16 LEU 53 HD23 0.01 0.04 -0.12 -0.04 0.89 0.77 1ul4A16 CYS 54 H 0.01 -0.09 0.11 -0.55 8.50 7.98 1ul4A16 CYS 54 HA 0.01 0.33 0.46 -0.75 4.58 4.62 1ul4A16 CYS 54 HB2 0.03 -0.06 0.14 -0.04 2.97 3.03 1ul4A16 CYS 54 HB3 0.01 0.13 0.06 -0.04 2.97 3.12 1ul4A16 GLN 55 H 0.01 0.47 0.37 -0.55 8.47 8.78 1ul4A16 GLN 55 HA -0.01 0.11 0.43 -0.75 4.36 4.15 1ul4A16 GLN 55 HB2 0.01 -0.06 0.06 -0.04 2.15 2.12 1ul4A16 GLN 55 HB3 0.03 0.10 0.17 -0.04 2.02 2.28 1ul4A16 GLN 55 HG2 0.08 0.23 0.11 -0.04 2.40 2.79 1ul4A16 GLN 55 HG3 0.03 -0.23 0.08 -0.04 2.39 2.23 1ul4A16 GLN 55 HE21 0.16 0.21 0.03 -0.04 6.97 7.33 1ul4A16 GLN 55 HE22 0.24 -0.07 -0.00 -0.04 7.69 7.82 1ul4A16 VAL 56 H -0.10 -0.03 -0.14 -0.55 8.24 7.42 1ul4A16 VAL 56 HA -0.20 0.01 0.41 -0.75 4.13 3.59 1ul4A16 VAL 56 HB -0.67 -0.06 -0.05 -0.04 2.12 1.31 1ul4A16 VAL 56 HG13 -0.57 0.03 -0.04 -0.04 0.97 0.35 1ul4A16 VAL 56 HG23 -0.31 -0.02 0.01 -0.04 0.95 0.60 1ul4A16 ASP 57 H -0.11 0.04 0.17 -0.55 8.40 7.95 1ul4A16 ASP 57 HA -0.02 0.21 0.69 -0.75 4.63 4.76 1ul4A16 ASP 57 HB2 0.00 0.02 0.12 -0.04 2.71 2.81 1ul4A16 ASP 57 HB3 0.00 -0.02 0.16 -0.04 2.70 2.80 1ul4A16 ARG 58 H 0.02 0.19 0.15 -0.55 8.46 8.26 1ul4A16 ARG 58 HA 0.03 0.05 0.29 -0.75 4.34 3.95 1ul4A16 ARG 58 HB2 0.08 0.22 -0.14 -0.04 1.90 2.02 1ul4A16 ARG 58 HB3 0.04 -0.02 0.21 -0.04 1.80 1.98 1ul4A16 ARG 58 HG2 0.02 0.02 0.03 -0.04 1.67 1.70 1ul4A16 ARG 58 HG3 0.04 -0.03 0.01 -0.04 1.67 1.65 1ul4A16 ARG 58 HD2 0.13 0.03 -0.15 -0.04 3.22 3.20 1ul4A16 ARG 58 HD3 0.10 0.01 -0.01 -0.04 3.22 3.27 1ul4A16 CYS 59 H 0.05 0.10 -0.51 -0.55 8.50 7.59 1ul4A16 CYS 59 HA 0.20 -0.00 0.50 -0.75 4.58 4.52 1ul4A16 CYS 59 HB2 0.17 0.05 -0.15 -0.04 2.97 3.01 1ul4A16 CYS 59 HB3 0.07 0.09 0.04 -0.04 2.97 3.12 1ul4A16 THR 60 H 0.02 0.08 0.21 -0.55 8.28 8.04 1ul4A16 THR 60 HA 0.01 0.22 0.75 -0.75 4.39 4.61 1ul4A16 THR 60 HB -0.01 -0.00 0.02 -0.04 4.32 4.28 1ul4A16 THR 60 HG23 -0.00 0.05 -0.09 -0.04 1.22 1.14 1ul4A16 ALA 61 H -0.02 -0.06 0.07 -0.55 8.40 7.84 1ul4A16 ALA 61 HA -0.03 0.06 0.40 -0.75 4.34 4.01 1ul4A16 ALA 61 HB3 -0.06 -0.01 0.04 -0.04 1.41 1.34 1ul4A16 ASP 62 H -0.02 0.11 0.18 -0.55 8.40 8.13 1ul4A16 ASP 62 HA -0.00 0.13 0.47 -0.75 4.63 4.48 1ul4A16 ASP 62 HB2 -0.01 0.09 0.19 -0.04 2.71 2.94 1ul4A16 ASP 62 HB3 -0.01 -0.03 0.19 -0.04 2.70 2.81 1ul4A16 MET 63 H 0.00 0.34 0.21 -0.55 8.47 8.47 1ul4A16 MET 63 HA -0.01 0.11 0.67 -0.75 4.52 4.54 1ul4A16 MET 63 HB2 0.01 0.13 0.14 -0.04 2.15 2.39 1ul4A16 MET 63 HB3 0.01 0.02 0.19 -0.04 2.03 2.20 1ul4A16 MET 63 HG2 -0.01 -0.04 -0.08 -0.04 2.63 2.46 1ul4A16 MET 63 HG3 0.01 -0.06 -0.05 -0.04 2.56 2.42 1ul4A16 MET 63 HE3 0.01 0.03 -0.37 -0.04 2.10 1.72 1ul4A16 LYS 64 H 0.00 0.05 -0.47 -0.55 8.42 7.44 1ul4A16 LYS 64 HA 0.01 0.21 0.69 -0.75 4.32 4.47 1ul4A16 LYS 64 HB2 0.00 -0.09 0.06 -0.04 1.87 1.80 1ul4A16 LYS 64 HB3 0.00 0.03 -0.02 -0.04 1.79 1.77 1ul4A16 LYS 64 HG2 0.00 0.04 0.01 -0.04 1.46 1.48 1ul4A16 LYS 64 HG3 0.00 0.01 0.04 -0.04 1.46 1.47 1ul4A16 LYS 64 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1ul4A16 LYS 64 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 1ul4A16 LYS 64 HE2 0.00 0.00 0.00 -0.04 2.99 2.96 1ul4A16 LYS 64 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1ul4A16 GLU 65 H 0.01 0.05 -0.13 -0.55 8.60 7.98 1ul4A16 GLU 65 HA 0.02 0.27 0.78 -0.75 4.29 4.60 1ul4A16 GLU 65 HB2 0.01 -0.04 0.13 -0.04 2.09 2.15 1ul4A16 GLU 65 HB3 0.02 0.01 0.17 -0.04 1.99 2.15 1ul4A16 GLU 65 HG2 0.01 0.06 -0.14 -0.04 2.34 2.23 1ul4A16 GLU 65 HG3 0.01 -0.01 -0.02 -0.04 2.34 2.28 1ul4A16 ALA 66 H 0.03 0.35 -0.45 -0.55 8.40 7.78 1ul4A16 ALA 66 HA 0.09 0.07 0.77 -0.75 4.34 4.51 1ul4A16 ALA 66 HB3 0.05 0.03 -0.18 -0.04 1.41 1.27 1ul4A16 LYS 67 H 0.19 0.08 0.15 -0.55 8.42 8.28 1ul4A16 LYS 67 HA 0.04 0.24 0.48 -0.75 4.32 4.32 1ul4A16 LYS 67 HB2 0.06 0.07 0.18 -0.04 1.87 2.14 1ul4A16 LYS 67 HB3 -0.02 -0.22 0.10 -0.04 1.79 1.61 1ul4A16 LYS 67 HG2 0.01 0.05 0.13 -0.04 1.46 1.61 1ul4A16 LYS 67 HG3 0.02 0.09 0.06 -0.04 1.46 1.59 1ul4A16 LYS 67 HD2 -0.01 0.10 0.05 -0.04 1.69 1.78 1ul4A16 LYS 67 HD3 -0.04 -0.00 0.06 -0.04 1.68 1.66 1ul4A16 LYS 67 HE2 0.00 -0.24 0.12 -0.04 2.99 2.84 1ul4A16 LYS 67 HE3 -0.00 0.04 0.12 -0.04 2.99 3.10 1ul4A16 LEU 68 H 0.01 0.23 0.18 -0.55 8.37 8.25 1ul4A16 LEU 68 HA -0.01 0.16 0.41 -0.75 4.35 4.16 1ul4A16 LEU 68 HB2 0.01 0.00 0.08 -0.04 1.64 1.69 1ul4A16 LEU 68 HB3 -0.01 0.08 0.10 -0.04 1.64 1.77 1ul4A16 LEU 68 HG 0.00 -0.07 0.14 -0.04 1.64 1.67 1ul4A16 LEU 68 HD13 -0.00 0.02 0.05 -0.04 0.93 0.95 1ul4A16 LEU 68 HD23 -0.00 0.03 0.03 -0.04 0.89 0.91 1ul4A16 TYR 69 H 0.04 0.02 -0.26 -0.55 8.29 7.54 1ul4A16 TYR 69 HA -0.19 0.20 0.56 -0.75 4.56 4.38 1ul4A16 TYR 69 HB2 -0.11 0.03 0.06 -0.04 3.06 2.99 1ul4A16 TYR 69 HB3 -0.28 -0.05 0.02 -0.04 2.98 2.63 1ul4A16 TYR 69 HD2 -0.17 -0.02 -0.06 -0.04 7.15 6.85 1ul4A16 TYR 69 HE2 0.18 0.04 -0.02 -0.04 6.85 7.01 1ul4A16 HIS 70 H -0.01 -0.01 -0.30 -0.55 8.41 7.54 1ul4A16 HIS 70 HA -0.12 0.21 0.67 -0.75 4.63 4.64 1ul4A16 HIS 70 HB2 0.01 -0.19 0.13 -0.04 3.26 3.17 1ul4A16 HIS 70 HB3 -0.02 0.13 0.10 -0.04 3.20 3.36 1ul4A16 HIS 70 HD2 0.04 -0.08 0.09 -0.04 6.97 6.97 1ul4A16 HIS 70 HE1 0.08 0.08 -0.11 -0.04 7.75 7.76 1ul4A16 ARG 71 H 0.01 0.55 -0.13 -0.55 8.46 8.35 1ul4A16 ARG 71 HA 0.01 0.09 0.47 -0.75 4.34 4.15 1ul4A16 ARG 71 HB2 0.00 0.11 -0.03 -0.04 1.90 1.94 1ul4A16 ARG 71 HB3 -0.01 0.03 -0.11 -0.04 1.80 1.66 1ul4A16 ARG 71 HG2 0.01 -0.00 -0.04 -0.04 1.67 1.60 1ul4A16 ARG 71 HG3 0.03 -0.05 -0.18 -0.04 1.67 1.43 1ul4A16 ARG 71 HD2 0.01 -0.02 -0.08 -0.04 3.22 3.09 1ul4A16 ARG 71 HD3 0.00 -0.01 -0.04 -0.04 3.22 3.13 1ul4A16 ARG 72 H -0.12 0.26 -0.24 -0.55 8.46 7.80 1ul4A16 ARG 72 HA -0.08 0.08 0.41 -0.75 4.34 4.00 1ul4A16 ARG 72 HB2 -0.16 0.17 0.21 -0.04 1.90 2.09 1ul4A16 ARG 72 HB3 -0.51 -0.03 0.11 -0.04 1.80 1.34 1ul4A16 ARG 72 HG2 -0.13 0.03 -0.11 -0.04 1.67 1.42 1ul4A16 ARG 72 HG3 -0.08 -0.03 0.05 -0.04 1.67 1.57 1ul4A16 ARG 72 HD2 -0.25 -0.00 -0.00 -0.04 3.22 2.92 1ul4A16 ARG 72 HD3 -0.05 -0.00 -0.02 -0.04 3.22 3.11 1ul4A16 HIS 73 H -0.33 0.18 -0.30 -0.55 8.41 7.42 1ul4A16 HIS 73 HA -0.01 0.14 0.46 -0.75 4.63 4.47 1ul4A16 HIS 73 HB2 -0.17 -0.01 0.04 -0.04 3.26 3.09 1ul4A16 HIS 73 HB3 0.03 0.00 0.07 -0.04 3.20 3.26 1ul4A16 HIS 73 HD2 -1.00 0.01 0.07 -0.04 6.97 6.00 1ul4A16 HIS 73 HE1 0.00 -0.01 -0.00 -0.04 7.75 7.70 1ul4A16 LYS 74 H 0.00 0.07 -0.96 -0.55 8.42 6.97 1ul4A16 LYS 74 HA 0.02 0.06 0.22 -0.75 4.32 3.86 1ul4A16 LYS 74 HB2 0.04 0.06 -0.39 -0.04 1.87 1.54 1ul4A16 LYS 74 HB3 0.05 -0.06 0.28 -0.04 1.79 2.03 1ul4A16 LYS 74 HG2 0.02 0.09 0.19 -0.04 1.46 1.72 1ul4A16 LYS 74 HG3 0.02 -0.06 0.04 -0.04 1.46 1.42 1ul4A16 LYS 74 HD2 0.02 0.04 0.00 -0.04 1.69 1.71 1ul4A16 LYS 74 HD3 0.03 -0.05 0.02 -0.04 1.68 1.63 1ul4A16 LYS 74 HE2 0.01 0.03 0.08 -0.04 2.99 3.07 1ul4A16 LYS 74 HE3 0.01 -0.06 0.03 -0.04 2.99 2.93 1ul4A16 VAL 75 H 0.02 0.39 -0.14 -0.55 8.24 7.96 1ul4A16 VAL 75 HA 0.00 0.01 0.90 -0.75 4.13 4.29 1ul4A16 VAL 75 HB -0.03 0.12 -0.20 -0.04 2.12 1.97 1ul4A16 VAL 75 HG13 -0.29 0.00 -0.09 -0.04 0.97 0.55 1ul4A16 VAL 75 HG23 -0.12 0.02 -0.11 -0.04 0.95 0.71 1ul4A16 CYS 76 H 0.00 0.08 0.12 -0.55 8.50 8.16 1ul4A16 CYS 76 HA -0.26 0.23 0.68 -0.75 4.58 4.47 1ul4A16 CYS 76 HB2 -0.12 -0.00 0.08 -0.04 2.97 2.89 1ul4A16 CYS 76 HB3 -0.03 0.13 -0.01 -0.04 2.97 3.02 1ul4A16 GLU 77 H -0.40 0.23 0.16 -0.55 8.60 8.03 1ul4A16 GLU 77 HA -0.31 0.16 0.43 -0.75 4.29 3.82 1ul4A16 GLU 77 HB2 -0.22 0.02 0.17 -0.04 2.09 2.01 1ul4A16 GLU 77 HB3 -0.10 0.05 0.01 -0.04 1.99 1.91 1ul4A16 GLU 77 HG2 0.02 0.03 0.00 -0.04 2.34 2.35 1ul4A16 GLU 77 HG3 0.16 0.02 0.04 -0.04 2.34 2.52 1ul4A16 VAL 78 H -0.15 0.07 -0.12 -0.55 8.24 7.49 1ul4A16 VAL 78 HA -0.12 0.14 0.37 -0.75 4.13 3.78 1ul4A16 VAL 78 HB -0.28 -0.04 0.01 -0.04 2.12 1.77 1ul4A16 VAL 78 HG13 -0.24 0.03 0.01 -0.04 0.97 0.73 1ul4A16 VAL 78 HG23 -0.10 0.01 0.05 -0.04 0.95 0.87 1ul4A16 HIS 79 H -0.07 0.02 -0.46 -0.55 8.41 7.36 1ul4A16 HIS 79 HA 0.02 0.20 0.80 -0.75 4.63 4.89 1ul4A16 HIS 79 HB2 -0.03 -0.09 0.06 -0.04 3.26 3.16 1ul4A16 HIS 79 HB3 0.10 0.07 -0.00 -0.04 3.20 3.32 1ul4A16 HIS 79 HD2 -0.02 -0.08 -0.02 -0.04 6.97 6.80 1ul4A16 HIS 79 HE1 0.01 0.09 -0.08 -0.04 7.75 7.73 1ul4A16 ALA 80 H -0.08 0.37 -0.01 -0.55 8.40 8.13 1ul4A16 ALA 80 HA -0.43 0.07 0.40 -0.75 4.34 3.62 1ul4A16 ALA 80 HB3 -0.10 -0.03 -0.04 -0.04 1.41 1.21 1ul4A16 LYS 81 H -0.02 0.32 -0.25 -0.55 8.42 7.91 1ul4A16 LYS 81 HA 0.05 0.15 0.67 -0.75 4.32 4.43 1ul4A16 LYS 81 HB2 -0.00 0.20 0.11 -0.04 1.87 2.14 1ul4A16 LYS 81 HB3 0.01 -0.03 -0.08 -0.04 1.79 1.65 1ul4A16 LYS 81 HG2 0.04 0.01 0.01 -0.04 1.46 1.48 1ul4A16 LYS 81 HG3 0.07 -0.04 -0.07 -0.04 1.46 1.38 1ul4A16 LYS 81 HD2 0.05 -0.04 -0.02 -0.04 1.69 1.64 1ul4A16 LYS 81 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1ul4A16 LYS 81 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 1ul4A16 LYS 81 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 1ul4A16 ALA 82 H 0.01 0.03 -0.30 -0.55 8.40 7.59 1ul4A16 ALA 82 HA 0.02 -0.01 0.39 -0.75 4.34 3.99 1ul4A16 ALA 82 HB3 0.04 0.07 0.13 -0.04 1.41 1.61 1ul4A16 SER 83 H 0.02 0.13 0.13 -0.55 8.46 8.20 1ul4A16 SER 83 HA 0.01 0.15 0.78 -0.75 4.49 4.68 1ul4A16 SER 83 HB2 -0.09 0.00 0.21 -0.04 3.95 4.03 1ul4A16 SER 83 HB3 -0.03 0.09 0.08 -0.04 3.93 4.03 1ul4A16 SER 84 H 0.09 0.12 -0.65 -0.55 8.46 7.47 1ul4A16 SER 84 HA 0.07 0.06 0.24 -0.75 4.49 4.11 1ul4A16 SER 84 HB2 0.07 -0.03 0.09 -0.04 3.95 4.03 1ul4A16 SER 84 HB3 0.05 0.13 0.14 -0.04 3.93 4.21 1ul4A16 VAL 85 H 0.11 0.81 0.29 -0.55 8.24 8.90 1ul4A16 VAL 85 HA 0.16 0.13 0.72 -0.75 4.13 4.39 1ul4A16 VAL 85 HB -0.19 -0.03 0.07 -0.04 2.12 1.94 1ul4A16 VAL 85 HG13 -0.06 -0.01 -0.01 -0.04 0.97 0.85 1ul4A16 VAL 85 HG23 0.28 0.03 0.06 -0.04 0.95 1.29 1ul4A16 PHE 86 H 0.18 0.16 0.09 -0.55 8.34 8.22 1ul4A16 PHE 86 HA -0.03 0.37 0.76 -0.75 4.62 4.96 1ul4A16 PHE 86 HB2 0.01 0.03 0.06 -0.04 3.15 3.21 1ul4A16 PHE 86 HB3 -0.01 -0.01 0.22 -0.04 3.06 3.22 1ul4A16 PHE 86 HD2 -0.01 0.00 -0.10 -0.04 7.28 7.13 1ul4A16 PHE 86 HE2 -0.00 0.02 -0.10 -0.04 7.38 7.26 1ul4A16 PHE 86 HZ -0.00 0.05 -0.08 -0.04 7.32 7.24 1ul4A16 LEU 87 H -0.19 0.49 -0.14 -0.55 8.37 7.99 1ul4A16 LEU 87 HA -0.15 0.04 0.79 -0.75 4.35 4.28 1ul4A16 LEU 87 HB2 -0.38 -0.04 -0.02 -0.04 1.64 1.15 1ul4A16 LEU 87 HB3 -0.26 0.05 0.01 -0.04 1.64 1.41 1ul4A16 LEU 87 HG -0.15 0.05 -0.17 -0.04 1.64 1.33 1ul4A16 LEU 87 HD13 -0.17 -0.01 0.04 -0.04 0.93 0.75 1ul4A16 LEU 87 HD23 -0.32 0.01 -0.10 -0.04 0.89 0.45 1ul4A16 SER 88 H -0.11 0.17 0.19 -0.55 8.46 8.16 1ul4A16 SER 88 HA -0.08 0.04 0.31 -0.75 4.49 4.00 1ul4A16 SER 88 HB2 -0.11 0.19 0.02 -0.04 3.95 4.01 1ul4A16 SER 88 HB3 -0.08 0.02 0.14 -0.04 3.93 3.97 1ul4A16 GLY 89 H -0.28 0.09 -0.42 -0.55 8.43 7.29 1ul4A16 GLY 89 HA2 -0.92 -0.00 0.16 -0.51 4.01 2.74 1ul4A16 GLY 89 HA3 -0.23 0.08 0.36 -0.51 4.01 3.71 1ul4A16 LEU 90 H -0.59 0.13 -0.48 -0.55 8.37 6.88 1ul4A16 LEU 90 HA -0.28 0.11 0.67 -0.75 4.35 4.11 1ul4A16 LEU 90 HB2 -0.17 0.15 -0.26 -0.04 1.64 1.31 1ul4A16 LEU 90 HB3 -0.11 -0.05 -0.18 -0.04 1.64 1.25 1ul4A16 LEU 90 HG -0.11 0.13 0.09 -0.04 1.64 1.71 1ul4A16 LEU 90 HD13 -0.07 0.01 -0.06 -0.04 0.93 0.77 1ul4A16 LEU 90 HD23 -0.03 -0.04 0.05 -0.04 0.89 0.83 1ul4A16 ASN 91 H -0.06 0.12 0.12 -0.55 8.53 8.16 1ul4A16 ASN 91 HA 0.02 0.40 0.70 -0.75 4.76 5.13 1ul4A16 ASN 91 HB2 0.04 -0.06 0.20 -0.04 2.88 3.02 1ul4A16 ASN 91 HB3 0.07 0.02 0.03 -0.04 2.79 2.87 1ul4A16 ASN 91 HD21 0.10 -0.04 -0.01 -0.04 7.03 7.03 1ul4A16 ASN 91 HD22 0.19 0.02 -0.07 -0.04 7.74 7.84 1ul4A16 GLN 92 H 0.00 0.60 0.34 -0.55 8.47 8.87 1ul4A16 GLN 92 HA 0.15 0.30 0.94 -0.75 4.36 5.00 1ul4A16 GLN 92 HB2 -0.15 -0.01 -0.06 -0.04 2.15 1.89 1ul4A16 GLN 92 HB3 0.04 -0.07 -0.19 -0.04 2.02 1.76 1ul4A16 GLN 92 HG2 0.17 -0.05 -0.53 -0.04 2.40 1.95 1ul4A16 GLN 92 HG3 0.05 -0.01 -0.39 -0.04 2.39 2.00 1ul4A16 GLN 92 HE21 -0.07 -0.02 -0.28 -0.04 6.97 6.56 1ul4A16 GLN 92 HE22 -0.09 0.03 -0.17 -0.04 7.69 7.41 1ul4A16 ARG 93 H 0.28 0.66 0.16 -0.55 8.46 9.00 1ul4A16 ARG 93 HA 0.16 0.11 0.82 -0.75 4.34 4.68 1ul4A16 ARG 93 HB2 -0.25 0.11 -0.17 -0.04 1.90 1.55 1ul4A16 ARG 93 HB3 -0.71 -0.02 -0.02 -0.04 1.80 1.01 1ul4A16 ARG 93 HG2 -0.27 0.05 -0.38 -0.04 1.67 1.03 1ul4A16 ARG 93 HG3 -0.19 -0.06 0.01 -0.04 1.67 1.39 1ul4A16 ARG 93 HD2 -1.45 -0.09 -0.23 -0.04 3.22 1.41 1ul4A16 ARG 93 HD3 -0.41 0.03 -0.07 -0.04 3.22 2.73 1ul4A16 PHE 94 H 0.29 0.31 0.08 -0.55 8.34 8.47 1ul4A16 PHE 94 HA -1.00 -0.03 0.25 -0.75 4.62 3.09 1ul4A16 PHE 94 HB2 -0.34 0.03 0.06 -0.04 3.15 2.86 1ul4A16 PHE 94 HB3 -0.16 0.13 0.17 -0.04 3.06 3.16 1ul4A16 PHE 94 HD2 -0.86 -0.01 -0.11 -0.04 7.28 6.26 1ul4A16 PHE 94 HE2 -0.26 0.02 -0.11 -0.04 7.38 6.99 1ul4A16 PHE 94 HZ -0.65 0.02 -0.08 -0.04 7.32 6.57 1ul4A16 CYS 95 H -0.43 0.34 0.42 -0.55 8.50 8.28 1ul4A16 CYS 95 HA -0.05 0.05 0.59 -0.75 4.58 4.41 1ul4A16 CYS 95 HB2 0.31 0.09 0.12 -0.04 2.97 3.44 1ul4A16 CYS 95 HB3 -0.45 0.29 0.24 -0.04 2.97 3.01 1ul4A16 GLN 96 H -0.14 0.36 0.30 -0.55 8.47 8.45 1ul4A16 GLN 96 HA -0.39 0.11 0.41 -0.75 4.36 3.73 1ul4A16 GLN 96 HB2 0.04 0.14 0.16 -0.04 2.15 2.46 1ul4A16 GLN 96 HB3 0.00 -0.02 0.07 -0.04 2.02 2.03 1ul4A16 GLN 96 HG2 0.04 -0.01 0.10 -0.04 2.40 2.49 1ul4A16 GLN 96 HG3 0.23 0.03 0.05 -0.04 2.39 2.66 1ul4A16 GLN 96 HE21 0.18 -0.00 0.01 -0.04 6.97 7.11 1ul4A16 GLN 96 HE22 0.03 -0.01 -0.00 -0.04 7.69 7.67 1ul4A16 GLN 97 H -0.05 0.02 -0.16 -0.55 8.47 7.73 1ul4A16 GLN 97 HA -0.02 0.13 0.41 -0.75 4.36 4.12 1ul4A16 GLN 97 HB2 0.03 -0.17 0.19 -0.04 2.15 2.16 1ul4A16 GLN 97 HB3 0.01 0.06 -0.02 -0.04 2.02 2.02 1ul4A16 GLN 97 HG2 0.00 0.11 0.09 -0.04 2.40 2.56 1ul4A16 GLN 97 HG3 0.02 0.01 0.09 -0.04 2.39 2.48 1ul4A16 GLN 97 HE21 -0.00 0.14 -0.03 -0.04 6.97 7.04 1ul4A16 GLN 97 HE22 -0.01 -0.14 0.00 -0.04 7.69 7.51 1ul4A16 CYS 98 H -0.13 0.14 -0.29 -0.55 8.50 7.67 1ul4A16 CYS 98 HA -0.06 0.25 0.86 -0.75 4.58 4.88 1ul4A16 CYS 98 HB2 -0.12 0.01 0.03 -0.04 2.97 2.85 1ul4A16 CYS 98 HB3 -0.02 0.05 0.13 -0.04 2.97 3.09 1ul4A16 SER 99 H -0.26 0.12 -0.35 -0.55 8.46 7.42 1ul4A16 SER 99 HA -0.53 -0.02 0.29 -0.75 4.49 3.48 1ul4A16 SER 99 HB2 -0.13 0.00 -0.10 -0.04 3.95 3.69 1ul4A16 SER 99 HB3 -0.13 0.15 -0.09 -0.04 3.93 3.83 1ul4A16 ARG 100 H -0.43 0.01 -0.69 -0.55 8.46 6.81 1ul4A16 ARG 100 HA -0.26 0.19 0.87 -0.75 4.34 4.38 1ul4A16 ARG 100 HB2 -0.12 -0.04 0.09 -0.04 1.90 1.79 1ul4A16 ARG 100 HB3 -0.12 0.09 -0.05 -0.04 1.80 1.68 1ul4A16 ARG 100 HG2 -0.16 0.23 -0.06 -0.04 1.67 1.64 1ul4A16 ARG 100 HG3 -0.50 -0.10 -0.18 -0.04 1.67 0.84 1ul4A16 ARG 100 HD2 0.06 0.04 -0.05 -0.04 3.22 3.22 1ul4A16 ARG 100 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 1ul4A16 PHE 101 H 0.02 0.15 0.10 -0.55 8.34 8.06 1ul4A16 PHE 101 HA -0.12 0.07 0.60 -0.75 4.62 4.42 1ul4A16 PHE 101 HB2 -0.01 0.02 0.04 -0.04 3.15 3.16 1ul4A16 PHE 101 HB3 0.02 0.01 -0.18 -0.04 3.06 2.88 1ul4A16 PHE 101 HD2 0.07 -0.00 -0.37 -0.04 7.28 6.94 1ul4A16 PHE 101 HE2 0.11 0.03 -0.11 -0.04 7.38 7.37 1ul4A16 PHE 101 HZ 0.06 0.01 -0.10 -0.04 7.32 7.24 1ul4A16 HIS 102 H 0.33 0.36 0.20 -0.55 8.41 8.76 1ul4A16 HIS 102 HA 0.11 0.16 0.87 -0.75 4.63 5.02 1ul4A16 HIS 102 HB2 0.43 0.05 0.07 -0.04 3.26 3.77 1ul4A16 HIS 102 HB3 0.03 0.06 0.03 -0.04 3.20 3.27 1ul4A16 HIS 102 HD2 0.03 0.09 0.13 -0.04 6.97 7.17 1ul4A16 HIS 102 HE1 -0.06 -0.07 -0.03 -0.04 7.75 7.55 1ul4A16 ASP 103 H 0.16 0.13 0.10 -0.55 8.40 8.25 1ul4A16 ASP 103 HA 0.12 0.16 0.44 -0.75 4.63 4.60 1ul4A16 ASP 103 HB2 0.05 0.05 0.11 -0.04 2.71 2.88 1ul4A16 ASP 103 HB3 0.05 -0.03 -0.05 -0.04 2.70 2.62 1ul4A16 LEU 104 H 0.10 0.41 0.33 -0.55 8.37 8.66 1ul4A16 LEU 104 HA 0.23 0.08 0.36 -0.75 4.35 4.26 1ul4A16 LEU 104 HB2 0.08 0.14 0.19 -0.04 1.64 2.01 1ul4A16 LEU 104 HB3 0.08 -0.05 0.07 -0.04 1.64 1.70 1ul4A16 LEU 104 HG 0.09 0.00 0.07 -0.04 1.64 1.76 1ul4A16 LEU 104 HD13 0.07 0.00 0.01 -0.04 0.93 0.96 1ul4A16 LEU 104 HD23 0.06 -0.01 0.02 -0.04 0.89 0.92 1ul4A16 GLN 105 H 0.08 0.01 -0.51 -0.55 8.47 7.50 1ul4A16 GLN 105 HA 0.06 0.18 0.61 -0.75 4.36 4.45 1ul4A16 GLN 105 HB2 0.02 -0.04 0.07 -0.04 2.15 2.16 1ul4A16 GLN 105 HB3 0.00 0.03 0.20 -0.04 2.02 2.21 1ul4A16 GLN 105 HG2 0.01 0.02 0.03 -0.04 2.40 2.42 1ul4A16 GLN 105 HG3 0.04 0.05 -0.04 -0.04 2.39 2.40 1ul4A16 GLN 105 HE21 0.05 -0.16 -0.05 -0.04 6.97 6.77 1ul4A16 GLN 105 HE22 0.03 0.02 0.02 -0.04 7.69 7.72 1ul4A16 GLU 106 H 0.15 0.37 -0.74 -0.55 8.60 7.83 1ul4A16 GLU 106 HA -0.21 0.14 0.69 -0.75 4.29 4.15 1ul4A16 GLU 106 HB2 -0.21 0.28 -0.08 -0.04 2.09 2.03 1ul4A16 GLU 106 HB3 -0.71 -0.10 0.16 -0.04 1.99 1.30 1ul4A16 GLU 106 HG2 -0.14 0.16 -0.27 -0.04 2.34 2.04 1ul4A16 GLU 106 HG3 -0.22 -0.12 -0.03 -0.04 2.34 1.93 1ul4A16 PHE 107 H 0.09 0.19 -0.11 -0.55 8.34 7.95 1ul4A16 PHE 107 HA 0.01 0.10 0.67 -0.75 4.62 4.65 1ul4A16 PHE 107 HB2 0.03 0.03 0.14 -0.04 3.15 3.31 1ul4A16 PHE 107 HB3 0.03 0.11 0.03 -0.04 3.06 3.19 1ul4A16 PHE 107 HD2 0.04 0.02 -0.22 -0.04 7.28 7.09 1ul4A16 PHE 107 HE2 0.10 -0.08 -0.25 -0.04 7.38 7.10 1ul4A16 PHE 107 HZ 0.14 -0.02 -0.06 -0.04 7.32 7.35 1ul4A16 ASP 108 H 0.03 0.10 0.05 -0.55 8.40 8.04 1ul4A16 ASP 108 HA 0.06 0.24 0.94 -0.75 4.63 5.12 1ul4A16 ASP 108 HB2 0.01 -0.03 -0.02 -0.04 2.71 2.62 1ul4A16 ASP 108 HB3 0.01 0.01 -0.03 -0.04 2.70 2.65 1ul4A16 GLU 109 H 0.03 0.08 0.14 -0.55 8.60 8.31 1ul4A16 GLU 109 HA 0.02 0.03 0.35 -0.75 4.29 3.93 1ul4A16 GLU 109 HB2 0.02 0.24 -0.17 -0.04 2.09 2.14 1ul4A16 GLU 109 HB3 0.02 -0.11 0.12 -0.04 1.99 1.98 1ul4A16 GLU 109 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 1ul4A16 GLU 109 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.27 1ul4A16 ALA 110 H 0.02 0.09 0.09 -0.55 8.40 8.05 1ul4A16 ALA 110 HA 0.03 0.14 0.48 -0.75 4.34 4.24 1ul4A16 ALA 110 HB3 0.02 -0.01 0.17 -0.04 1.41 1.55 1ul4A16 LYS 111 H 0.06 0.79 -0.12 -0.55 8.42 8.59 1ul4A16 LYS 111 HA 0.04 0.11 0.86 -0.75 4.32 4.58 1ul4A16 LYS 111 HB2 0.08 0.17 -0.02 -0.04 1.87 2.06 1ul4A16 LYS 111 HB3 0.07 -0.09 0.02 -0.04 1.79 1.75 1ul4A16 LYS 111 HG2 0.03 -0.14 -0.80 -0.04 1.46 0.51 1ul4A16 LYS 111 HG3 0.03 0.03 -0.16 -0.04 1.46 1.32 1ul4A16 LYS 111 HD2 0.03 -0.04 -0.08 -0.04 1.69 1.56 1ul4A16 LYS 111 HD3 0.02 0.07 -0.07 -0.04 1.68 1.66 1ul4A16 LYS 111 HE2 0.00 -0.01 -0.13 -0.04 2.99 2.81 1ul4A16 LYS 111 HE3 0.00 0.04 -0.18 -0.04 2.99 2.81 1ul4A16 ARG 112 H 0.06 0.14 0.06 -0.55 8.46 8.17 1ul4A16 ARG 112 HA 0.03 0.27 0.89 -0.75 4.34 4.78 1ul4A16 ARG 112 HB2 0.03 -0.03 0.13 -0.04 1.90 1.98 1ul4A16 ARG 112 HB3 -0.00 0.03 0.19 -0.04 1.80 1.98 1ul4A16 ARG 112 HG2 0.03 -0.09 -0.37 -0.04 1.67 1.20 1ul4A16 ARG 112 HG3 0.02 -0.01 -0.05 -0.04 1.67 1.59 1ul4A16 ARG 112 HD2 -0.01 0.05 0.01 -0.04 3.22 3.23 1ul4A16 ARG 112 HD3 0.01 0.04 -0.17 -0.04 3.22 3.06 1ul4A16 SER 113 H 0.21 0.28 -0.14 -0.55 8.46 8.26 1ul4A16 SER 113 HA 0.27 0.08 0.51 -0.75 4.49 4.60 1ul4A16 SER 113 HB2 0.08 0.06 -0.02 -0.04 3.95 4.03 1ul4A16 SER 113 HB3 0.08 -0.20 0.23 -0.04 3.93 4.00 1ul4A16 CYS 114 H 0.15 -0.02 0.19 -0.55 8.50 8.27 1ul4A16 CYS 114 HA -0.16 0.26 0.47 -0.75 4.58 4.39 1ul4A16 CYS 114 HB2 0.07 -0.05 0.19 -0.04 2.97 3.14 1ul4A16 CYS 114 HB3 -0.01 -0.17 0.05 -0.04 2.97 2.80 1ul4A16 ARG 115 H -0.14 0.24 0.16 -0.55 8.46 8.17 1ul4A16 ARG 115 HA -0.03 0.13 0.82 -0.75 4.34 4.50 1ul4A16 ARG 115 HB2 -0.06 0.03 0.17 -0.04 1.90 2.01 1ul4A16 ARG 115 HB3 -0.06 0.07 0.03 -0.04 1.80 1.81 1ul4A16 ARG 115 HG2 -0.13 -0.06 0.02 -0.04 1.67 1.46 1ul4A16 ARG 115 HG3 -0.09 0.04 0.01 -0.04 1.67 1.59 1ul4A16 ARG 115 HD2 -0.14 0.05 -0.05 -0.04 3.22 3.03 1ul4A16 ARG 115 HD3 -0.15 0.03 -0.04 -0.04 3.22 3.02 1ul4A16 ARG 116 H -0.05 -0.02 -0.32 -0.55 8.46 7.53 1ul4A16 ARG 116 HA -0.05 0.24 0.70 -0.75 4.34 4.48 1ul4A16 ARG 116 HB2 -0.06 -0.03 0.05 -0.04 1.90 1.82 1ul4A16 ARG 116 HB3 -0.03 -0.05 0.04 -0.04 1.80 1.72 1ul4A16 ARG 116 HG2 -0.03 0.06 -0.08 -0.04 1.67 1.58 1ul4A16 ARG 116 HG3 -0.04 0.03 0.03 -0.04 1.67 1.64 1ul4A16 ARG 116 HD2 -0.03 -0.00 -0.01 -0.04 3.22 3.13 1ul4A16 ARG 116 HD3 -0.02 -0.02 -0.05 -0.04 3.22 3.09 1ul4A16 ARG 117 H -0.02 -0.13 0.00 -0.55 8.46 7.76 1ul4A16 ARG 117 HA -0.02 0.32 0.85 -0.75 4.34 4.74 1ul4A16 ARG 117 HB2 -0.01 -0.02 -0.05 -0.04 1.90 1.78 1ul4A16 ARG 117 HB3 -0.01 -0.03 -0.02 -0.04 1.80 1.71 1ul4A16 ARG 117 HG2 -0.00 -0.01 -0.05 -0.04 1.67 1.57 1ul4A16 ARG 117 HG3 -0.01 0.04 -0.01 -0.04 1.67 1.66 1ul4A16 ARG 117 HD2 -0.01 -0.03 -0.06 -0.04 3.22 3.08 1ul4A16 ARG 117 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 1ul4A16 LEU 118 H -0.01 -0.09 0.01 -0.55 8.37 7.74 1ul4A16 LEU 118 HA -0.00 0.08 0.34 -0.75 4.35 4.01 1ul4A16 LEU 118 HB2 0.01 0.00 0.14 -0.04 1.64 1.75 1ul4A16 LEU 118 HB3 0.01 0.05 -0.01 -0.04 1.64 1.65 1ul4A16 LEU 118 HG 0.01 0.01 0.02 -0.04 1.64 1.65 1ul4A16 LEU 118 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.89 1ul4A16 LEU 118 HD23 0.04 0.00 -0.05 -0.04 0.89 0.84 1ul4A16 ALA 119 H -0.03 -0.08 -0.48 -0.55 8.40 7.26 1ul4A16 ALA 119 HA -0.04 -0.02 0.37 -0.75 4.34 3.89 1ul4A16 ALA 119 HB3 -0.06 0.04 -0.02 -0.04 1.41 1.33 1ul4A16 GLY 120 H -0.04 0.07 0.21 -0.55 8.43 8.12 1ul4A16 GLY 120 HA2 -0.09 0.24 0.76 -0.51 4.01 4.42 1ul4A16 GLY 120 HA3 -0.02 -0.01 0.31 -0.51 4.01 3.78 1ul4A16 HIS 121 H 0.06 0.18 0.06 -0.55 8.41 8.16 1ul4A16 HIS 121 HA -0.00 0.19 0.90 -0.75 4.63 4.96 1ul4A16 HIS 121 HB2 -0.00 -0.01 0.16 -0.04 3.26 3.38 1ul4A16 HIS 121 HB3 -0.00 0.00 0.13 -0.04 3.20 3.28 1ul4A16 HIS 121 HD2 -0.00 -0.01 -0.01 -0.04 6.97 6.90 1ul4A16 HIS 121 HE1 -0.00 0.00 -0.03 -0.04 7.75 7.67 1ul4A16 ASN 122 H 0.05 0.27 -0.13 -0.55 8.53 8.18 1ul4A16 ASN 122 HA 0.05 0.19 0.85 -0.75 4.76 5.09 1ul4A16 ASN 122 HB2 0.02 -0.01 0.01 -0.04 2.88 2.86 1ul4A16 ASN 122 HB3 0.02 -0.01 0.11 -0.04 2.79 2.87 1ul4A16 ASN 122 HD21 0.03 -0.20 -0.59 -0.04 7.03 6.22 1ul4A16 ASN 122 HD22 0.03 0.02 -0.11 -0.04 7.74 7.63 1ul4A16 GLU 123 H 0.05 0.30 -0.04 -0.55 8.60 8.36 1ul4A16 GLU 123 HA 0.02 0.07 0.58 -0.75 4.29 4.21 1ul4A16 GLU 123 HB2 0.05 -0.06 -0.21 -0.04 2.09 1.83 1ul4A16 GLU 123 HB3 0.03 0.04 -0.12 -0.04 1.99 1.90 1ul4A16 GLU 123 HG2 0.02 -0.06 0.05 -0.04 2.34 2.31 1ul4A16 GLU 123 HG3 0.02 0.17 0.01 -0.04 2.34 2.50 1ul4A16 ARG 124 H 0.01 0.14 -0.01 -0.55 8.46 8.05 1ul4A16 ARG 124 HA 0.01 0.10 0.43 -0.75 4.34 4.12 1ul4A16 ARG 124 HB2 0.01 -0.05 -0.43 -0.04 1.90 1.39 1ul4A16 ARG 124 HB3 0.00 0.01 -0.04 -0.04 1.80 1.73 1ul4A16 ARG 124 HG2 -0.00 -0.03 0.04 -0.04 1.67 1.64 1ul4A16 ARG 124 HG3 0.00 0.06 0.23 -0.04 1.67 1.92 1ul4A16 ARG 124 HD2 -0.00 0.07 0.01 -0.04 3.22 3.26 1ul4A16 ARG 124 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.12 1ul4A16 ARG 125 H 0.01 0.14 0.11 -0.55 8.46 8.17 1ul4A16 ARG 125 HA 0.01 0.19 1.01 -0.75 4.34 4.80 1ul4A16 ARG 125 HB2 0.00 -0.04 0.01 -0.04 1.90 1.84 1ul4A16 ARG 125 HB3 0.01 0.00 0.07 -0.04 1.80 1.84 1ul4A16 ARG 125 HG2 0.00 0.01 -0.00 -0.04 1.67 1.63 1ul4A16 ARG 125 HG3 0.00 0.05 0.10 -0.04 1.67 1.78 1ul4A16 ARG 125 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.14 1ul4A16 ARG 125 HD3 0.00 0.01 0.02 -0.04 3.22 3.21 1ul4A16 ARG 126 H 0.01 0.17 0.15 -0.55 8.46 8.23 1ul4A16 ARG 126 HA 0.01 0.08 0.65 -0.75 4.34 4.32 1ul4A16 ARG 126 HB2 0.01 0.02 0.10 -0.04 1.90 1.99 1ul4A16 ARG 126 HB3 0.01 0.10 0.01 -0.04 1.80 1.87 1ul4A16 ARG 126 HG2 0.01 -0.04 0.00 -0.04 1.67 1.60 1ul4A16 ARG 126 HG3 0.01 -0.04 -0.10 -0.04 1.67 1.49 1ul4A16 ARG 126 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.14 1ul4A16 ARG 126 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 1ul4A16 LYS 127 H 0.01 -0.02 0.17 -0.55 8.42 8.02 1ul4A16 LYS 127 HA 0.00 0.17 0.68 -0.75 4.32 4.42 1ul4A16 LYS 127 HB2 0.01 0.03 -0.26 -0.04 1.87 1.60 1ul4A16 LYS 127 HB3 0.01 -0.05 -0.01 -0.04 1.79 1.70 1ul4A16 LYS 127 HG2 0.00 0.04 0.12 -0.04 1.46 1.59 1ul4A16 LYS 127 HG3 0.00 0.01 -0.02 -0.04 1.46 1.41 1ul4A16 LYS 127 HD2 0.00 -0.03 -0.14 -0.04 1.69 1.48 1ul4A16 LYS 127 HD3 0.00 0.00 -0.01 -0.04 1.68 1.63 1ul4A16 LYS 127 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 1ul4A16 LYS 127 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.89 1ul4A16 SER 128 H 0.01 -0.04 0.17 -0.55 8.46 8.05 1ul4A16 SER 128 HA 0.01 0.14 0.46 -0.75 4.49 4.34 1ul4A16 SER 128 HB2 0.01 -0.18 0.14 -0.04 3.95 3.87 1ul4A16 SER 128 HB3 0.01 0.08 0.13 -0.04 3.93 4.10 1ul4A16 SER 129 H 0.01 0.04 0.15 -0.55 8.46 8.11 1ul4A16 SER 129 HA 0.00 0.21 0.56 -0.75 4.49 4.52 1ul4A16 SER 129 HB2 0.01 -0.14 0.12 -0.04 3.95 3.89 1ul4A16 SER 129 HB3 0.00 0.09 0.05 -0.04 3.93 4.03 1ul4A16 GLY 130 H 0.01 -0.09 0.09 -0.55 8.43 7.89 1ul4A16 GLY 130 HA2 0.01 0.03 0.21 -0.51 4.01 3.75 1ul4A16 GLY 130 HA3 0.01 0.21 0.57 -0.51 4.01 4.29 1ul4A16 GLU 131 H 0.01 -0.03 0.08 -0.55 8.60 8.11 1ul4A16 GLU 131 HA 0.01 0.32 0.77 -0.75 4.29 4.64 1ul4A16 GLU 131 HB2 0.01 -0.07 0.10 -0.04 2.09 2.09 1ul4A16 GLU 131 HB3 0.01 0.07 0.08 -0.04 1.99 2.11 1ul4A16 GLU 131 HG2 0.01 -0.03 -0.26 -0.04 2.34 2.01 1ul4A16 GLU 131 HG3 0.01 0.02 -0.02 -0.04 2.34 2.30