============================================================================= 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 3.784 11.895 2.651 -99.200 -91.000 HIS 20 0.900 -1.001 14.006 5.504 -99.200 -91.000 HIS 23 0.900 2.602 11.764 -1.584 -99.200 -91.000 HIS 29 0.900 -10.590 10.981 3.314 -99.200 -91.000 PHE 36 1.000 -19.191 4.301 -0.719 -99.200 -91.000 PHE 44 1.000 -2.100 7.033 1.175 -99.200 -91.000 PHE 51 1.000 -7.370 7.040 -0.903 -99.200 -91.000 HIS 52 0.900 -3.389 0.798 -5.535 -99.200 -91.000 PHE 57 1.000 -5.046 -1.823 0.088 -99.200 -91.000 HIS 71 0.900 5.916 -15.125 -9.354 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ul4A3 LEU 51 H 0.01 -0.00 0.03 -0.55 8.37 7.86 1ul4A3 LEU 51 HA 0.01 -0.04 0.17 -0.75 4.35 3.73 1ul4A3 LEU 51 HB2 0.01 -0.11 -0.13 -0.04 1.64 1.37 1ul4A3 LEU 51 HB3 0.01 -0.02 -0.14 -0.04 1.64 1.46 1ul4A3 LEU 51 HG 0.01 0.08 -0.03 -0.04 1.64 1.65 1ul4A3 LEU 51 HD13 0.01 0.01 -0.04 -0.04 0.93 0.86 1ul4A3 LEU 51 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.83 1ul4A3 ARG 52 H 0.01 0.20 -0.00 -0.55 8.46 8.11 1ul4A3 ARG 52 HA 0.01 0.11 0.82 -0.75 4.34 4.52 1ul4A3 ARG 52 HB2 0.01 0.01 0.04 -0.04 1.90 1.91 1ul4A3 ARG 52 HB3 0.00 0.01 0.20 -0.04 1.80 1.97 1ul4A3 ARG 52 HG2 -0.00 0.03 0.00 -0.04 1.67 1.66 1ul4A3 ARG 52 HG3 0.00 0.04 -0.05 -0.04 1.67 1.62 1ul4A3 ARG 52 HD2 0.00 0.03 0.02 -0.04 3.22 3.23 1ul4A3 ARG 52 HD3 0.00 -0.03 0.02 -0.04 3.22 3.17 1ul4A3 LEU 53 H 0.01 0.12 -0.05 -0.55 8.37 7.91 1ul4A3 LEU 53 HA 0.01 0.26 0.83 -0.75 4.35 4.69 1ul4A3 LEU 53 HB2 0.02 -0.07 -0.07 -0.04 1.64 1.49 1ul4A3 LEU 53 HB3 0.02 0.08 0.01 -0.04 1.64 1.70 1ul4A3 LEU 53 HG 0.01 -0.15 -0.44 -0.04 1.64 1.02 1ul4A3 LEU 53 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 1ul4A3 LEU 53 HD23 0.01 0.02 -0.06 -0.04 0.89 0.82 1ul4A3 CYS 54 H 0.02 -0.11 0.02 -0.55 8.50 7.88 1ul4A3 CYS 54 HA 0.04 0.20 0.15 -0.75 4.58 4.21 1ul4A3 CYS 54 HB2 0.04 -0.09 0.05 -0.04 2.97 2.93 1ul4A3 CYS 54 HB3 0.02 0.13 0.07 -0.04 2.97 3.15 1ul4A3 GLN 55 H 0.02 0.90 0.48 -0.55 8.47 9.33 1ul4A3 GLN 55 HA -0.03 0.08 0.40 -0.75 4.36 4.06 1ul4A3 GLN 55 HB2 -0.04 -0.08 0.10 -0.04 2.15 2.09 1ul4A3 GLN 55 HB3 0.01 0.13 0.23 -0.04 2.02 2.36 1ul4A3 GLN 55 HG2 0.08 0.15 0.18 -0.04 2.40 2.77 1ul4A3 GLN 55 HG3 -0.12 -0.12 -0.11 -0.04 2.39 2.00 1ul4A3 GLN 55 HE21 0.16 0.29 0.05 -0.04 6.97 7.42 1ul4A3 GLN 55 HE22 0.13 -0.03 0.08 -0.04 7.69 7.83 1ul4A3 VAL 56 H -0.13 -0.05 -0.24 -0.55 8.24 7.27 1ul4A3 VAL 56 HA -0.36 0.00 0.38 -0.75 4.13 3.39 1ul4A3 VAL 56 HB -0.60 -0.07 -0.08 -0.04 2.12 1.34 1ul4A3 VAL 56 HG13 -0.82 0.04 -0.06 -0.04 0.97 0.10 1ul4A3 VAL 56 HG23 -0.42 -0.01 -0.02 -0.04 0.95 0.46 1ul4A3 ASP 57 H -0.20 0.04 0.17 -0.55 8.40 7.86 1ul4A3 ASP 57 HA -0.06 0.21 0.70 -0.75 4.63 4.73 1ul4A3 ASP 57 HB2 -0.08 -0.08 0.20 -0.04 2.71 2.72 1ul4A3 ASP 57 HB3 -0.02 0.00 0.08 -0.04 2.70 2.72 1ul4A3 ARG 58 H -0.00 0.19 0.15 -0.55 8.46 8.24 1ul4A3 ARG 58 HA 0.02 0.05 0.29 -0.75 4.34 3.95 1ul4A3 ARG 58 HB2 0.05 0.18 -0.28 -0.04 1.90 1.81 1ul4A3 ARG 58 HB3 0.06 -0.02 0.23 -0.04 1.80 2.03 1ul4A3 ARG 58 HG2 0.03 0.02 0.05 -0.04 1.67 1.74 1ul4A3 ARG 58 HG3 0.03 -0.04 -0.00 -0.04 1.67 1.61 1ul4A3 ARG 58 HD2 0.10 0.04 -0.03 -0.04 3.22 3.30 1ul4A3 ARG 58 HD3 0.06 0.00 0.02 -0.04 3.22 3.26 1ul4A3 CYS 59 H 0.03 0.13 -0.46 -0.55 8.50 7.65 1ul4A3 CYS 59 HA 0.19 0.07 0.56 -0.75 4.58 4.65 1ul4A3 CYS 59 HB2 0.13 0.07 -0.18 -0.04 2.97 2.95 1ul4A3 CYS 59 HB3 0.05 0.12 0.07 -0.04 2.97 3.17 1ul4A3 THR 60 H 0.04 0.24 0.12 -0.55 8.28 8.13 1ul4A3 THR 60 HA 0.02 0.23 0.77 -0.75 4.39 4.66 1ul4A3 THR 60 HB 0.01 0.01 0.19 -0.04 4.32 4.49 1ul4A3 THR 60 HG23 0.01 0.03 -0.11 -0.04 1.22 1.11 1ul4A3 ALA 61 H 0.03 0.01 -0.48 -0.55 8.40 7.41 1ul4A3 ALA 61 HA -0.02 0.19 0.56 -0.75 4.34 4.32 1ul4A3 ALA 61 HB3 -0.02 -0.02 0.02 -0.04 1.41 1.34 1ul4A3 ASP 62 H -0.02 0.13 0.09 -0.55 8.40 8.06 1ul4A3 ASP 62 HA 0.00 0.25 0.96 -0.75 4.63 5.09 1ul4A3 ASP 62 HB2 -0.01 0.07 0.01 -0.04 2.71 2.75 1ul4A3 ASP 62 HB3 -0.00 -0.05 0.17 -0.04 2.70 2.77 1ul4A3 MET 63 H 0.01 0.35 0.05 -0.55 8.47 8.32 1ul4A3 MET 63 HA 0.01 0.12 0.69 -0.75 4.52 4.58 1ul4A3 MET 63 HB2 0.01 0.28 0.13 -0.04 2.15 2.52 1ul4A3 MET 63 HB3 0.02 0.03 0.13 -0.04 2.03 2.17 1ul4A3 MET 63 HG2 -0.00 -0.07 -0.17 -0.04 2.63 2.35 1ul4A3 MET 63 HG3 0.01 0.07 -0.08 -0.04 2.56 2.52 1ul4A3 MET 63 HE3 0.03 0.01 -0.40 -0.04 2.10 1.70 1ul4A3 LYS 64 H 0.01 0.07 -0.56 -0.55 8.42 7.39 1ul4A3 LYS 64 HA 0.01 0.16 0.53 -0.75 4.32 4.27 1ul4A3 LYS 64 HB2 0.01 -0.04 0.06 -0.04 1.87 1.85 1ul4A3 LYS 64 HB3 0.01 -0.00 0.04 -0.04 1.79 1.80 1ul4A3 LYS 64 HG2 0.01 0.04 -0.07 -0.04 1.46 1.40 1ul4A3 LYS 64 HG3 0.01 0.02 0.04 -0.04 1.46 1.48 1ul4A3 LYS 64 HD2 0.00 0.02 -0.00 -0.04 1.69 1.67 1ul4A3 LYS 64 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.61 1ul4A3 LYS 64 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1ul4A3 LYS 64 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1ul4A3 GLU 65 H 0.01 0.08 -0.08 -0.55 8.60 8.06 1ul4A3 GLU 65 HA 0.02 0.27 0.77 -0.75 4.29 4.59 1ul4A3 GLU 65 HB2 0.01 -0.03 0.14 -0.04 2.09 2.18 1ul4A3 GLU 65 HB3 0.02 0.04 0.14 -0.04 1.99 2.15 1ul4A3 GLU 65 HG2 0.01 0.05 -0.18 -0.04 2.34 2.19 1ul4A3 GLU 65 HG3 0.01 -0.05 -0.00 -0.04 2.34 2.25 1ul4A3 ALA 66 H 0.03 0.28 -0.75 -0.55 8.40 7.42 1ul4A3 ALA 66 HA 0.08 0.03 0.53 -0.75 4.34 4.22 1ul4A3 ALA 66 HB3 0.06 0.02 -0.04 -0.04 1.41 1.41 1ul4A3 LYS 67 H 0.17 0.02 0.17 -0.55 8.42 8.22 1ul4A3 LYS 67 HA 0.04 0.27 0.63 -0.75 4.32 4.51 1ul4A3 LYS 67 HB2 0.07 0.09 0.16 -0.04 1.87 2.16 1ul4A3 LYS 67 HB3 0.04 -0.25 0.11 -0.04 1.79 1.64 1ul4A3 LYS 67 HG2 0.02 -0.14 0.17 -0.04 1.46 1.47 1ul4A3 LYS 67 HG3 0.02 0.14 0.10 -0.04 1.46 1.68 1ul4A3 LYS 67 HD2 -0.01 0.08 0.04 -0.04 1.69 1.77 1ul4A3 LYS 67 HD3 -0.05 -0.04 0.06 -0.04 1.68 1.61 1ul4A3 LYS 67 HE2 -0.02 -0.07 0.05 -0.04 2.99 2.91 1ul4A3 LYS 67 HE3 -0.02 0.06 0.04 -0.04 2.99 3.03 1ul4A3 LEU 68 H 0.03 0.23 0.17 -0.55 8.37 8.25 1ul4A3 LEU 68 HA 0.01 0.16 0.37 -0.75 4.35 4.13 1ul4A3 LEU 68 HB2 0.01 0.02 0.16 -0.04 1.64 1.79 1ul4A3 LEU 68 HB3 0.02 0.03 -0.01 -0.04 1.64 1.64 1ul4A3 LEU 68 HG -0.00 0.03 0.08 -0.04 1.64 1.70 1ul4A3 LEU 68 HD13 0.00 0.02 0.02 -0.04 0.93 0.93 1ul4A3 LEU 68 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 1ul4A3 TYR 69 H 0.08 -0.01 -0.37 -0.55 8.29 7.43 1ul4A3 TYR 69 HA -0.16 0.21 0.59 -0.75 4.56 4.44 1ul4A3 TYR 69 HB2 -0.10 0.05 0.06 -0.04 3.06 3.03 1ul4A3 TYR 69 HB3 -0.21 -0.10 0.09 -0.04 2.98 2.73 1ul4A3 TYR 69 HD2 -0.20 -0.03 -0.09 -0.04 7.15 6.79 1ul4A3 TYR 69 HE2 0.19 0.03 -0.06 -0.04 6.85 6.97 1ul4A3 HIS 70 H 0.08 0.01 -0.04 -0.55 8.41 7.91 1ul4A3 HIS 70 HA 0.02 0.13 0.41 -0.75 4.63 4.44 1ul4A3 HIS 70 HB2 0.06 -0.15 0.17 -0.04 3.26 3.30 1ul4A3 HIS 70 HB3 0.05 0.11 0.12 -0.04 3.20 3.43 1ul4A3 HIS 70 HD2 0.05 -0.04 0.10 -0.04 6.97 7.04 1ul4A3 HIS 70 HE1 0.00 0.07 -0.16 -0.04 7.75 7.62 1ul4A3 ARG 71 H 0.05 0.33 -0.45 -0.55 8.46 7.85 1ul4A3 ARG 71 HA 0.04 0.05 0.46 -0.75 4.34 4.13 1ul4A3 ARG 71 HB2 0.02 0.09 -0.02 -0.04 1.90 1.95 1ul4A3 ARG 71 HB3 0.00 0.04 -0.10 -0.04 1.80 1.70 1ul4A3 ARG 71 HG2 0.03 -0.02 -0.05 -0.04 1.67 1.59 1ul4A3 ARG 71 HG3 0.05 -0.12 -0.17 -0.04 1.67 1.39 1ul4A3 ARG 71 HD2 0.03 0.06 -0.22 -0.04 3.22 3.04 1ul4A3 ARG 71 HD3 0.01 -0.00 -0.09 -0.04 3.22 3.10 1ul4A3 ARG 72 H -0.13 0.16 -0.40 -0.55 8.46 7.54 1ul4A3 ARG 72 HA -0.09 0.07 0.48 -0.75 4.34 4.06 1ul4A3 ARG 72 HB2 -0.17 0.21 0.25 -0.04 1.90 2.15 1ul4A3 ARG 72 HB3 -0.56 0.01 0.22 -0.04 1.80 1.43 1ul4A3 ARG 72 HG2 -0.16 0.02 -0.07 -0.04 1.67 1.43 1ul4A3 ARG 72 HG3 -0.10 -0.03 0.06 -0.04 1.67 1.55 1ul4A3 ARG 72 HD2 -0.36 -0.03 0.03 -0.04 3.22 2.82 1ul4A3 ARG 72 HD3 -0.18 0.01 -0.05 -0.04 3.22 2.96 1ul4A3 HIS 73 H -0.34 0.44 -0.04 -0.55 8.41 7.92 1ul4A3 HIS 73 HA -0.04 0.14 0.51 -0.75 4.63 4.48 1ul4A3 HIS 73 HB2 -0.09 -0.05 0.02 -0.04 3.26 3.10 1ul4A3 HIS 73 HB3 0.05 0.08 0.11 -0.04 3.20 3.40 1ul4A3 HIS 73 HD2 -1.41 -0.08 -0.06 -0.04 6.97 5.37 1ul4A3 HIS 73 HE1 -0.04 -0.00 -0.03 -0.04 7.75 7.63 1ul4A3 LYS 74 H 0.03 0.08 -0.97 -0.55 8.42 7.00 1ul4A3 LYS 74 HA 0.05 0.03 0.18 -0.75 4.32 3.82 1ul4A3 LYS 74 HB2 0.06 0.16 -0.31 -0.04 1.87 1.74 1ul4A3 LYS 74 HB3 0.04 -0.07 0.33 -0.04 1.79 2.05 1ul4A3 LYS 74 HG2 0.02 -0.03 0.04 -0.04 1.46 1.45 1ul4A3 LYS 74 HG3 0.02 0.11 -0.09 -0.04 1.46 1.46 1ul4A3 LYS 74 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 1ul4A3 LYS 74 HD3 0.02 -0.01 0.05 -0.04 1.68 1.70 1ul4A3 LYS 74 HE2 0.01 -0.01 0.04 -0.04 2.99 3.00 1ul4A3 LYS 74 HE3 0.01 -0.01 0.02 -0.04 2.99 2.96 1ul4A3 VAL 75 H 0.12 0.67 0.01 -0.55 8.24 8.49 1ul4A3 VAL 75 HA 0.11 -0.06 0.74 -0.75 4.13 4.16 1ul4A3 VAL 75 HB 0.29 0.18 -0.24 -0.04 2.12 2.32 1ul4A3 VAL 75 HG13 0.27 0.02 -0.14 -0.04 0.97 1.08 1ul4A3 VAL 75 HG23 0.25 0.01 -0.08 -0.04 0.95 1.09 1ul4A3 CYS 76 H 0.07 0.09 0.12 -0.55 8.50 8.23 1ul4A3 CYS 76 HA -0.36 0.25 0.78 -0.75 4.58 4.49 1ul4A3 CYS 76 HB2 -0.14 -0.01 0.12 -0.04 2.97 2.90 1ul4A3 CYS 76 HB3 -0.03 0.10 -0.01 -0.04 2.97 3.00 1ul4A3 GLU 77 H -0.54 0.22 0.17 -0.55 8.60 7.90 1ul4A3 GLU 77 HA -0.16 0.15 0.45 -0.75 4.29 3.98 1ul4A3 GLU 77 HB2 -0.12 -0.00 0.15 -0.04 2.09 2.08 1ul4A3 GLU 77 HB3 -0.08 0.06 0.01 -0.04 1.99 1.94 1ul4A3 GLU 77 HG2 0.02 0.05 0.00 -0.04 2.34 2.37 1ul4A3 GLU 77 HG3 0.24 0.02 0.03 -0.04 2.34 2.59 1ul4A3 VAL 78 H -0.16 0.04 -0.12 -0.55 8.24 7.45 1ul4A3 VAL 78 HA -0.12 0.18 0.31 -0.75 4.13 3.75 1ul4A3 VAL 78 HB -0.25 -0.06 -0.04 -0.04 2.12 1.72 1ul4A3 VAL 78 HG13 -0.22 0.04 -0.03 -0.04 0.97 0.71 1ul4A3 VAL 78 HG23 -0.10 -0.01 0.04 -0.04 0.95 0.84 1ul4A3 HIS 79 H -0.04 -0.02 -0.58 -0.55 8.41 7.23 1ul4A3 HIS 79 HA 0.08 0.23 0.77 -0.75 4.63 4.95 1ul4A3 HIS 79 HB2 0.08 -0.12 0.02 -0.04 3.26 3.21 1ul4A3 HIS 79 HB3 0.37 0.06 -0.08 -0.04 3.20 3.50 1ul4A3 HIS 79 HD2 0.01 -0.10 -0.07 -0.04 6.97 6.76 1ul4A3 HIS 79 HE1 0.03 0.07 -0.08 -0.04 7.75 7.73 1ul4A3 ALA 80 H -0.06 0.39 0.00 -0.55 8.40 8.19 1ul4A3 ALA 80 HA -0.88 0.06 0.39 -0.75 4.34 3.16 1ul4A3 ALA 80 HB3 -0.21 -0.03 -0.05 -0.04 1.41 1.08 1ul4A3 LYS 81 H -0.10 0.43 -0.25 -0.55 8.42 7.94 1ul4A3 LYS 81 HA -0.10 0.22 0.83 -0.75 4.32 4.53 1ul4A3 LYS 81 HB2 -0.04 -0.12 -0.01 -0.04 1.87 1.67 1ul4A3 LYS 81 HB3 -0.04 0.04 0.08 -0.04 1.79 1.82 1ul4A3 LYS 81 HG2 -0.03 0.04 0.15 -0.04 1.46 1.57 1ul4A3 LYS 81 HG3 -0.03 0.00 0.05 -0.04 1.46 1.44 1ul4A3 LYS 81 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.62 1ul4A3 LYS 81 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.60 1ul4A3 LYS 81 HE2 -0.02 0.03 0.04 -0.04 2.99 3.00 1ul4A3 LYS 81 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.95 1ul4A3 ALA 82 H -0.05 0.16 -0.65 -0.55 8.40 7.31 1ul4A3 ALA 82 HA -0.02 0.15 0.64 -0.75 4.34 4.34 1ul4A3 ALA 82 HB3 0.05 0.04 0.11 -0.04 1.41 1.57 1ul4A3 SER 83 H 0.01 0.09 0.18 -0.55 8.46 8.19 1ul4A3 SER 83 HA -0.03 0.22 0.83 -0.75 4.49 4.76 1ul4A3 SER 83 HB2 -0.01 0.01 0.05 -0.04 3.95 3.97 1ul4A3 SER 83 HB3 0.01 0.00 0.02 -0.04 3.93 3.92 1ul4A3 SER 84 H 0.05 0.07 0.15 -0.55 8.46 8.19 1ul4A3 SER 84 HA 0.07 0.13 0.51 -0.75 4.49 4.45 1ul4A3 SER 84 HB2 0.09 -0.01 0.03 -0.04 3.95 4.02 1ul4A3 SER 84 HB3 0.05 0.10 -0.30 -0.04 3.93 3.73 1ul4A3 VAL 85 H 0.18 0.45 0.29 -0.55 8.24 8.62 1ul4A3 VAL 85 HA 0.20 0.18 0.91 -0.75 4.13 4.67 1ul4A3 VAL 85 HB 0.20 0.03 -0.00 -0.04 2.12 2.31 1ul4A3 VAL 85 HG13 0.06 -0.01 -0.04 -0.04 0.97 0.94 1ul4A3 VAL 85 HG23 0.45 0.02 -0.19 -0.04 0.95 1.19 1ul4A3 PHE 86 H 0.22 0.19 0.07 -0.55 8.34 8.28 1ul4A3 PHE 86 HA 0.02 0.31 0.79 -0.75 4.62 4.98 1ul4A3 PHE 86 HB2 0.03 0.01 0.03 -0.04 3.15 3.17 1ul4A3 PHE 86 HB3 0.00 -0.01 0.18 -0.04 3.06 3.19 1ul4A3 PHE 86 HD2 0.01 -0.01 -0.16 -0.04 7.28 7.08 1ul4A3 PHE 86 HE2 0.01 0.01 -0.12 -0.04 7.38 7.24 1ul4A3 PHE 86 HZ 0.01 0.07 -0.12 -0.04 7.32 7.24 1ul4A3 LEU 87 H -0.11 0.56 0.09 -0.55 8.37 8.36 1ul4A3 LEU 87 HA -0.14 0.06 0.86 -0.75 4.35 4.37 1ul4A3 LEU 87 HB2 -0.15 0.05 0.05 -0.04 1.64 1.55 1ul4A3 LEU 87 HB3 -0.18 0.06 -0.07 -0.04 1.64 1.41 1ul4A3 LEU 87 HG -0.33 -0.05 -0.13 -0.04 1.64 1.09 1ul4A3 LEU 87 HD13 -0.93 0.01 -0.12 -0.04 0.93 -0.15 1ul4A3 LEU 87 HD23 -0.31 -0.02 -0.01 -0.04 0.89 0.51 1ul4A3 SER 88 H -0.12 0.17 0.17 -0.55 8.46 8.14 1ul4A3 SER 88 HA -0.09 0.04 0.32 -0.75 4.49 4.01 1ul4A3 SER 88 HB2 -0.11 0.15 -0.30 -0.04 3.95 3.65 1ul4A3 SER 88 HB3 -0.09 0.03 0.21 -0.04 3.93 4.04 1ul4A3 GLY 89 H -0.23 0.09 -0.27 -0.55 8.43 7.48 1ul4A3 GLY 89 HA2 -0.54 -0.00 0.17 -0.51 4.01 3.12 1ul4A3 GLY 89 HA3 -0.18 0.08 0.33 -0.51 4.01 3.73 1ul4A3 LEU 90 H -0.62 0.15 -0.74 -0.55 8.37 6.61 1ul4A3 LEU 90 HA -0.34 0.12 0.77 -0.75 4.35 4.14 1ul4A3 LEU 90 HB2 -0.15 0.11 -0.20 -0.04 1.64 1.35 1ul4A3 LEU 90 HB3 -0.15 0.13 -0.06 -0.04 1.64 1.52 1ul4A3 LEU 90 HG -0.04 -0.01 0.02 -0.04 1.64 1.57 1ul4A3 LEU 90 HD13 -0.03 0.00 0.07 -0.04 0.93 0.93 1ul4A3 LEU 90 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 1ul4A3 ASN 91 H -0.03 0.14 0.15 -0.55 8.53 8.24 1ul4A3 ASN 91 HA 0.13 0.32 0.78 -0.75 4.76 5.23 1ul4A3 ASN 91 HB2 0.10 -0.06 0.20 -0.04 2.88 3.08 1ul4A3 ASN 91 HB3 0.14 0.03 0.05 -0.04 2.79 2.97 1ul4A3 ASN 91 HD21 0.22 0.01 -0.08 -0.04 7.03 7.14 1ul4A3 ASN 91 HD22 0.26 0.01 -0.09 -0.04 7.74 7.88 1ul4A3 GLN 92 H 0.13 0.61 0.45 -0.55 8.47 9.11 1ul4A3 GLN 92 HA 0.19 0.14 0.86 -0.75 4.36 4.79 1ul4A3 GLN 92 HB2 0.19 -0.09 -0.03 -0.04 2.15 2.17 1ul4A3 GLN 92 HB3 0.28 0.06 -0.01 -0.04 2.02 2.31 1ul4A3 GLN 92 HG2 0.09 0.04 -0.30 -0.04 2.40 2.19 1ul4A3 GLN 92 HG3 0.01 0.07 -0.53 -0.04 2.39 1.89 1ul4A3 GLN 92 HE21 -0.02 -0.07 -0.14 -0.04 6.97 6.70 1ul4A3 GLN 92 HE22 0.01 0.02 -0.17 -0.04 7.69 7.51 1ul4A3 ARG 93 H 0.20 0.44 0.17 -0.55 8.46 8.72 1ul4A3 ARG 93 HA -0.03 0.17 0.84 -0.75 4.34 4.57 1ul4A3 ARG 93 HB2 -0.42 -0.03 -0.03 -0.04 1.90 1.39 1ul4A3 ARG 93 HB3 -1.33 -0.02 -0.16 -0.04 1.80 0.25 1ul4A3 ARG 93 HG2 -0.31 -0.02 -0.03 -0.04 1.67 1.27 1ul4A3 ARG 93 HG3 -0.16 0.17 -0.10 -0.04 1.67 1.54 1ul4A3 ARG 93 HD2 -0.60 -0.07 -0.03 -0.04 3.22 2.47 1ul4A3 ARG 93 HD3 -0.19 0.16 0.05 -0.04 3.22 3.20 1ul4A3 PHE 94 H -0.25 0.24 0.01 -0.55 8.34 7.79 1ul4A3 PHE 94 HA -1.03 0.05 0.44 -0.75 4.62 3.33 1ul4A3 PHE 94 HB2 -0.77 0.06 -0.01 -0.04 3.15 2.40 1ul4A3 PHE 94 HB3 -0.33 0.10 0.12 -0.04 3.06 2.91 1ul4A3 PHE 94 HD2 -0.34 -0.07 -0.26 -0.04 7.28 6.57 1ul4A3 PHE 94 HE2 -0.02 -0.00 -0.18 -0.04 7.38 7.15 1ul4A3 PHE 94 HZ -0.09 0.01 -0.11 -0.04 7.32 7.09 1ul4A3 CYS 95 H -0.67 0.76 0.30 -0.55 8.50 8.34 1ul4A3 CYS 95 HA 0.07 0.05 0.68 -0.75 4.58 4.62 1ul4A3 CYS 95 HB2 0.16 0.03 -0.00 -0.04 2.97 3.12 1ul4A3 CYS 95 HB3 -0.51 0.25 0.16 -0.04 2.97 2.82 1ul4A3 GLN 96 H 0.04 0.30 0.20 -0.55 8.47 8.47 1ul4A3 GLN 96 HA 0.08 0.12 0.39 -0.75 4.36 4.19 1ul4A3 GLN 96 HB2 0.17 0.11 0.13 -0.04 2.15 2.53 1ul4A3 GLN 96 HB3 0.08 -0.01 0.04 -0.04 2.02 2.09 1ul4A3 GLN 96 HG2 0.18 -0.01 0.12 -0.04 2.40 2.65 1ul4A3 GLN 96 HG3 0.16 0.05 0.03 -0.04 2.39 2.59 1ul4A3 GLN 96 HE21 0.06 -0.02 -0.29 -0.04 6.97 6.68 1ul4A3 GLN 96 HE22 0.05 0.02 -0.07 -0.04 7.69 7.65 1ul4A3 GLN 97 H 0.01 -0.03 -0.26 -0.55 8.47 7.65 1ul4A3 GLN 97 HA 0.01 0.17 0.44 -0.75 4.36 4.24 1ul4A3 GLN 97 HB2 0.04 -0.19 0.16 -0.04 2.15 2.12 1ul4A3 GLN 97 HB3 0.03 0.04 -0.04 -0.04 2.02 2.00 1ul4A3 GLN 97 HG2 0.03 0.12 0.05 -0.04 2.40 2.55 1ul4A3 GLN 97 HG3 0.03 -0.02 0.07 -0.04 2.39 2.42 1ul4A3 GLN 97 HE21 0.01 0.01 -0.05 -0.04 6.97 6.89 1ul4A3 GLN 97 HE22 0.01 -0.23 0.06 -0.04 7.69 7.48 1ul4A3 CYS 98 H -0.11 0.10 -0.24 -0.55 8.50 7.70 1ul4A3 CYS 98 HA -0.05 0.27 0.85 -0.75 4.58 4.90 1ul4A3 CYS 98 HB2 -0.11 -0.00 0.04 -0.04 2.97 2.86 1ul4A3 CYS 98 HB3 -0.01 0.07 0.14 -0.04 2.97 3.12 1ul4A3 SER 99 H -0.20 0.11 -0.37 -0.55 8.46 7.45 1ul4A3 SER 99 HA -0.42 -0.02 0.26 -0.75 4.49 3.55 1ul4A3 SER 99 HB2 -0.26 0.00 -0.12 -0.04 3.95 3.53 1ul4A3 SER 99 HB3 -0.30 0.12 -0.05 -0.04 3.93 3.66 1ul4A3 ARG 100 H -0.51 0.05 -0.63 -0.55 8.46 6.82 1ul4A3 ARG 100 HA -0.22 0.19 0.81 -0.75 4.34 4.36 1ul4A3 ARG 100 HB2 -0.09 -0.08 0.15 -0.04 1.90 1.84 1ul4A3 ARG 100 HB3 -0.12 0.13 -0.05 -0.04 1.80 1.72 1ul4A3 ARG 100 HG2 -0.17 0.20 -0.02 -0.04 1.67 1.63 1ul4A3 ARG 100 HG3 -0.55 -0.12 -0.21 -0.04 1.67 0.75 1ul4A3 ARG 100 HD2 -0.00 0.02 0.01 -0.04 3.22 3.20 1ul4A3 ARG 100 HD3 0.13 -0.09 -0.01 -0.04 3.22 3.21 1ul4A3 PHE 101 H 0.14 0.15 0.12 -0.55 8.34 8.21 1ul4A3 PHE 101 HA -0.17 0.21 0.77 -0.75 4.62 4.67 1ul4A3 PHE 101 HB2 -0.05 -0.01 0.03 -0.04 3.15 3.09 1ul4A3 PHE 101 HB3 -0.00 0.02 -0.09 -0.04 3.06 2.95 1ul4A3 PHE 101 HD2 0.01 0.01 -0.29 -0.04 7.28 6.96 1ul4A3 PHE 101 HE2 0.16 0.01 -0.16 -0.04 7.38 7.35 1ul4A3 PHE 101 HZ 0.14 -0.05 -0.18 -0.04 7.32 7.19 1ul4A3 HIS 102 H 0.23 0.56 0.33 -0.55 8.41 8.97 1ul4A3 HIS 102 HA 0.10 0.18 0.75 -0.75 4.63 4.91 1ul4A3 HIS 102 HB2 0.34 -0.01 -0.03 -0.04 3.26 3.52 1ul4A3 HIS 102 HB3 0.02 -0.02 0.09 -0.04 3.20 3.25 1ul4A3 HIS 102 HD2 0.03 0.10 0.25 -0.04 6.97 7.31 1ul4A3 HIS 102 HE1 -0.05 -0.07 -0.03 -0.04 7.75 7.55 1ul4A3 ASP 103 H 0.14 0.13 0.15 -0.55 8.40 8.27 1ul4A3 ASP 103 HA 0.13 0.19 0.51 -0.75 4.63 4.70 1ul4A3 ASP 103 HB2 0.03 0.07 0.15 -0.04 2.71 2.93 1ul4A3 ASP 103 HB3 0.02 -0.02 0.02 -0.04 2.70 2.68 1ul4A3 LEU 104 H 0.12 0.40 0.33 -0.55 8.37 8.67 1ul4A3 LEU 104 HA 0.29 0.05 0.46 -0.75 4.35 4.39 1ul4A3 LEU 104 HB2 0.12 0.22 0.02 -0.04 1.64 1.97 1ul4A3 LEU 104 HB3 0.10 0.01 0.04 -0.04 1.64 1.75 1ul4A3 LEU 104 HG 0.13 0.02 0.12 -0.04 1.64 1.87 1ul4A3 LEU 104 HD13 0.10 -0.01 -0.12 -0.04 0.93 0.85 1ul4A3 LEU 104 HD23 0.09 -0.00 -0.01 -0.04 0.89 0.93 1ul4A3 GLN 105 H 0.08 0.01 -0.41 -0.55 8.47 7.61 1ul4A3 GLN 105 HA 0.05 0.23 0.61 -0.75 4.36 4.50 1ul4A3 GLN 105 HB2 0.02 -0.07 0.05 -0.04 2.15 2.12 1ul4A3 GLN 105 HB3 0.00 0.05 0.15 -0.04 2.02 2.18 1ul4A3 GLN 105 HG2 0.03 0.06 0.03 -0.04 2.40 2.47 1ul4A3 GLN 105 HG3 0.04 -0.05 -0.04 -0.04 2.39 2.30 1ul4A3 GLN 105 HE21 0.00 0.02 0.04 -0.04 6.97 6.99 1ul4A3 GLN 105 HE22 0.00 0.01 0.02 -0.04 7.69 7.68 1ul4A3 GLU 106 H 0.06 0.16 -0.64 -0.55 8.60 7.64 1ul4A3 GLU 106 HA -0.17 0.20 0.82 -0.75 4.29 4.39 1ul4A3 GLU 106 HB2 -0.43 0.22 0.02 -0.04 2.09 1.86 1ul4A3 GLU 106 HB3 -0.67 -0.05 -0.09 -0.04 1.99 1.14 1ul4A3 GLU 106 HG2 -0.18 0.10 -0.08 -0.04 2.34 2.15 1ul4A3 GLU 106 HG3 -0.14 -0.10 -0.07 -0.04 2.34 1.99 1ul4A3 PHE 107 H 0.18 0.08 -0.04 -0.55 8.34 8.01 1ul4A3 PHE 107 HA 0.02 0.15 0.83 -0.75 4.62 4.86 1ul4A3 PHE 107 HB2 0.03 0.09 -0.00 -0.04 3.15 3.23 1ul4A3 PHE 107 HB3 0.02 -0.14 0.11 -0.04 3.06 3.02 1ul4A3 PHE 107 HD2 0.04 -0.03 -0.02 -0.04 7.28 7.22 1ul4A3 PHE 107 HE2 0.05 -0.02 -0.19 -0.04 7.38 7.19 1ul4A3 PHE 107 HZ 0.03 0.00 -0.22 -0.04 7.32 7.09 1ul4A3 ASP 108 H 0.14 0.07 0.24 -0.55 8.40 8.31 1ul4A3 ASP 108 HA 0.08 0.18 0.54 -0.75 4.63 4.69 1ul4A3 ASP 108 HB2 0.04 0.02 -0.19 -0.04 2.71 2.53 1ul4A3 ASP 108 HB3 0.04 -0.00 -0.02 -0.04 2.70 2.67 1ul4A3 GLU 109 H 0.04 0.21 0.09 -0.55 8.60 8.39 1ul4A3 GLU 109 HA 0.03 0.06 0.40 -0.75 4.29 4.03 1ul4A3 GLU 109 HB2 0.03 0.02 -0.43 -0.04 2.09 1.67 1ul4A3 GLU 109 HB3 0.03 0.04 0.14 -0.04 1.99 2.16 1ul4A3 GLU 109 HG2 0.02 0.01 0.05 -0.04 2.34 2.38 1ul4A3 GLU 109 HG3 0.02 0.00 -0.04 -0.04 2.34 2.28 1ul4A3 ALA 110 H 0.05 0.38 0.33 -0.55 8.40 8.61 1ul4A3 ALA 110 HA 0.03 0.14 0.61 -0.75 4.34 4.37 1ul4A3 ALA 110 HB3 0.02 0.00 0.03 -0.04 1.41 1.42 1ul4A3 LYS 111 H 0.09 0.14 -0.13 -0.55 8.42 7.97 1ul4A3 LYS 111 HA 0.25 -0.13 0.45 -0.75 4.32 4.13 1ul4A3 LYS 111 HB2 0.05 0.27 0.26 -0.04 1.87 2.41 1ul4A3 LYS 111 HB3 0.11 -0.09 0.10 -0.04 1.79 1.87 1ul4A3 LYS 111 HG2 -0.12 0.04 -0.04 -0.04 1.46 1.30 1ul4A3 LYS 111 HG3 0.01 -0.05 -0.11 -0.04 1.46 1.26 1ul4A3 LYS 111 HD2 0.01 -0.15 -0.42 -0.04 1.69 1.09 1ul4A3 LYS 111 HD3 0.00 0.09 -0.15 -0.04 1.68 1.58 1ul4A3 LYS 111 HE2 -0.05 0.02 -0.03 -0.04 2.99 2.89 1ul4A3 LYS 111 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1ul4A3 ARG 112 H 0.14 0.05 0.18 -0.55 8.46 8.28 1ul4A3 ARG 112 HA 0.06 0.21 0.75 -0.75 4.34 4.61 1ul4A3 ARG 112 HB2 0.04 -0.05 0.08 -0.04 1.90 1.93 1ul4A3 ARG 112 HB3 0.02 0.10 0.15 -0.04 1.80 2.03 1ul4A3 ARG 112 HG2 0.02 0.02 0.15 -0.04 1.67 1.82 1ul4A3 ARG 112 HG3 0.02 -0.03 0.04 -0.04 1.67 1.66 1ul4A3 ARG 112 HD2 -0.00 0.02 0.05 -0.04 3.22 3.24 1ul4A3 ARG 112 HD3 0.00 0.02 0.09 -0.04 3.22 3.28 1ul4A3 SER 113 H 0.19 -0.00 -0.51 -0.55 8.46 7.59 1ul4A3 SER 113 HA 0.18 -0.10 0.32 -0.75 4.49 4.13 1ul4A3 SER 113 HB2 0.04 0.30 0.08 -0.04 3.95 4.33 1ul4A3 SER 113 HB3 0.06 -0.22 0.16 -0.04 3.93 3.89 1ul4A3 CYS 114 H 0.05 -0.07 0.15 -0.55 8.50 8.08 1ul4A3 CYS 114 HA -0.14 0.14 0.34 -0.75 4.58 4.15 1ul4A3 CYS 114 HB2 0.05 -0.06 0.15 -0.04 2.97 3.07 1ul4A3 CYS 114 HB3 -0.00 -0.14 0.06 -0.04 2.97 2.85 1ul4A3 ARG 115 H -0.10 0.11 0.14 -0.55 8.46 8.06 1ul4A3 ARG 115 HA -0.04 0.19 0.83 -0.75 4.34 4.56 1ul4A3 ARG 115 HB2 -0.05 0.04 0.21 -0.04 1.90 2.06 1ul4A3 ARG 115 HB3 -0.07 0.15 -0.01 -0.04 1.80 1.83 1ul4A3 ARG 115 HG2 -0.13 0.08 0.00 -0.04 1.67 1.58 1ul4A3 ARG 115 HG3 -0.11 -0.11 0.02 -0.04 1.67 1.43 1ul4A3 ARG 115 HD2 -0.09 -0.00 0.00 -0.04 3.22 3.09 1ul4A3 ARG 115 HD3 -0.07 0.01 -0.01 -0.04 3.22 3.11 1ul4A3 ARG 116 H -0.03 -0.06 -0.00 -0.55 8.46 7.81 1ul4A3 ARG 116 HA -0.02 0.27 0.75 -0.75 4.34 4.59 1ul4A3 ARG 116 HB2 -0.04 -0.02 0.09 -0.04 1.90 1.89 1ul4A3 ARG 116 HB3 -0.01 -0.15 0.16 -0.04 1.80 1.76 1ul4A3 ARG 116 HG2 -0.01 0.01 -0.02 -0.04 1.67 1.61 1ul4A3 ARG 116 HG3 -0.01 0.08 -0.17 -0.04 1.67 1.53 1ul4A3 ARG 116 HD2 -0.04 -0.04 0.01 -0.04 3.22 3.11 1ul4A3 ARG 116 HD3 -0.02 0.03 0.00 -0.04 3.22 3.19 1ul4A3 ARG 117 H -0.00 -0.03 0.07 -0.55 8.46 7.94 1ul4A3 ARG 117 HA 0.00 0.26 0.61 -0.75 4.34 4.46 1ul4A3 ARG 117 HB2 0.00 0.01 0.02 -0.04 1.90 1.90 1ul4A3 ARG 117 HB3 0.01 -0.06 0.03 -0.04 1.80 1.73 1ul4A3 ARG 117 HG2 0.01 0.00 -0.06 -0.04 1.67 1.59 1ul4A3 ARG 117 HG3 0.01 0.05 -0.12 -0.04 1.67 1.56 1ul4A3 ARG 117 HD2 0.01 0.01 -0.01 -0.04 3.22 3.18 1ul4A3 ARG 117 HD3 0.00 0.04 0.01 -0.04 3.22 3.23 1ul4A3 LEU 118 H 0.00 -0.16 -0.16 -0.55 8.37 7.51 1ul4A3 LEU 118 HA 0.01 0.09 0.32 -0.75 4.35 4.01 1ul4A3 LEU 118 HB2 0.00 -0.17 -0.01 -0.04 1.64 1.42 1ul4A3 LEU 118 HB3 -0.00 0.13 -0.03 -0.04 1.64 1.69 1ul4A3 LEU 118 HG 0.01 -0.01 0.01 -0.04 1.64 1.62 1ul4A3 LEU 118 HD13 0.02 -0.04 -0.02 -0.04 0.93 0.85 1ul4A3 LEU 118 HD23 0.01 0.07 -0.01 -0.04 0.89 0.92 1ul4A3 ALA 119 H -0.00 -0.06 -0.48 -0.55 8.40 7.31 1ul4A3 ALA 119 HA 0.01 0.02 0.34 -0.75 4.34 3.96 1ul4A3 ALA 119 HB3 0.00 0.05 0.04 -0.04 1.41 1.46 1ul4A3 GLY 120 H 0.02 0.20 0.23 -0.55 8.43 8.34 1ul4A3 GLY 120 HA2 0.03 0.11 0.35 -0.51 4.01 3.99 1ul4A3 GLY 120 HA3 0.03 -0.02 0.41 -0.51 4.01 3.92 1ul4A3 HIS 121 H 0.09 0.83 0.09 -0.55 8.41 8.87 1ul4A3 HIS 121 HA -0.01 0.14 0.95 -0.75 4.63 4.96 1ul4A3 HIS 121 HB2 -0.01 -0.06 -0.17 -0.04 3.26 2.99 1ul4A3 HIS 121 HB3 -0.01 0.04 0.14 -0.04 3.20 3.33 1ul4A3 HIS 121 HD2 -0.01 0.02 0.04 -0.04 6.97 6.98 1ul4A3 HIS 121 HE1 -0.01 -0.03 -0.04 -0.04 7.75 7.62 1ul4A3 ASN 122 H -0.08 0.17 0.06 -0.55 8.53 8.13 1ul4A3 ASN 122 HA -0.11 0.23 0.87 -0.75 4.76 4.99 1ul4A3 ASN 122 HB2 -0.05 -0.00 0.04 -0.04 2.88 2.83 1ul4A3 ASN 122 HB3 -0.06 -0.05 -0.01 -0.04 2.79 2.63 1ul4A3 ASN 122 HD21 -0.01 -0.07 -0.26 -0.04 7.03 6.64 1ul4A3 ASN 122 HD22 -0.01 0.06 -0.12 -0.04 7.74 7.64 1ul4A3 GLU 123 H -0.09 0.18 0.05 -0.55 8.60 8.20 1ul4A3 GLU 123 HA -0.12 0.22 0.90 -0.75 4.29 4.54 1ul4A3 GLU 123 HB2 -0.07 -0.01 0.18 -0.04 2.09 2.16 1ul4A3 GLU 123 HB3 -0.06 0.02 0.09 -0.04 1.99 2.00 1ul4A3 GLU 123 HG2 -0.21 0.10 -0.27 -0.04 2.34 1.92 1ul4A3 GLU 123 HG3 -0.11 0.02 -0.08 -0.04 2.34 2.13 1ul4A3 ARG 124 H -0.06 0.14 -0.09 -0.55 8.46 7.90 1ul4A3 ARG 124 HA -0.03 0.21 0.82 -0.75 4.34 4.60 1ul4A3 ARG 124 HB2 -0.03 -0.05 0.01 -0.04 1.90 1.79 1ul4A3 ARG 124 HB3 -0.02 0.02 -0.02 -0.04 1.80 1.74 1ul4A3 ARG 124 HG2 -0.03 0.10 -0.63 -0.04 1.67 1.07 1ul4A3 ARG 124 HG3 -0.03 -0.02 -0.14 -0.04 1.67 1.44 1ul4A3 ARG 124 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.11 1ul4A3 ARG 124 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1ul4A3 ARG 125 H -0.03 0.06 0.12 -0.55 8.46 8.05 1ul4A3 ARG 125 HA -0.01 0.19 0.89 -0.75 4.34 4.65 1ul4A3 ARG 125 HB2 -0.01 -0.02 0.05 -0.04 1.90 1.88 1ul4A3 ARG 125 HB3 -0.01 0.03 0.02 -0.04 1.80 1.80 1ul4A3 ARG 125 HG2 -0.00 0.02 -0.02 -0.04 1.67 1.62 1ul4A3 ARG 125 HG3 -0.01 -0.06 0.02 -0.04 1.67 1.59 1ul4A3 ARG 125 HD2 -0.01 -0.03 -0.09 -0.04 3.22 3.05 1ul4A3 ARG 125 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.16 1ul4A3 ARG 126 H -0.01 0.19 -0.03 -0.55 8.46 8.06 1ul4A3 ARG 126 HA -0.00 0.05 0.41 -0.75 4.34 4.05 1ul4A3 ARG 126 HB2 -0.01 -0.02 -0.47 -0.04 1.90 1.36 1ul4A3 ARG 126 HB3 -0.00 -0.01 0.13 -0.04 1.80 1.88 1ul4A3 ARG 126 HG2 0.01 -0.04 0.02 -0.04 1.67 1.61 1ul4A3 ARG 126 HG3 0.01 -0.02 0.17 -0.04 1.67 1.78 1ul4A3 ARG 126 HD2 -0.02 0.09 0.13 -0.04 3.22 3.38 1ul4A3 ARG 126 HD3 -0.03 -0.10 -0.13 -0.04 3.22 2.92 1ul4A3 LYS 127 H -0.00 0.17 -0.02 -0.55 8.42 8.02 1ul4A3 LYS 127 HA -0.00 0.12 0.50 -0.75 4.32 4.19 1ul4A3 LYS 127 HB2 -0.00 0.02 0.19 -0.04 1.87 2.03 1ul4A3 LYS 127 HB3 -0.00 0.15 -0.11 -0.04 1.79 1.79 1ul4A3 LYS 127 HG2 -0.00 -0.06 -0.08 -0.04 1.46 1.27 1ul4A3 LYS 127 HG3 -0.00 0.02 0.01 -0.04 1.46 1.45 1ul4A3 LYS 127 HD2 -0.00 0.01 0.05 -0.04 1.69 1.70 1ul4A3 LYS 127 HD3 -0.00 0.02 0.06 -0.04 1.68 1.72 1ul4A3 LYS 127 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 1ul4A3 LYS 127 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 1ul4A3 SER 128 H 0.00 0.16 -0.09 -0.55 8.46 7.99 1ul4A3 SER 128 HA 0.00 0.10 0.51 -0.75 4.49 4.35 1ul4A3 SER 128 HB2 0.00 -0.12 -0.12 -0.04 3.95 3.67 1ul4A3 SER 128 HB3 0.00 0.06 0.11 -0.04 3.93 4.05 1ul4A3 SER 129 H 0.00 0.10 0.04 -0.55 8.46 8.06 1ul4A3 SER 129 HA 0.00 0.26 0.92 -0.75 4.49 4.91 1ul4A3 SER 129 HB2 0.00 -0.10 0.16 -0.04 3.95 3.96 1ul4A3 SER 129 HB3 0.00 0.05 0.04 -0.04 3.93 3.98 1ul4A3 GLY 130 H 0.00 0.09 0.09 -0.55 8.43 8.06 1ul4A3 GLY 130 HA2 0.00 0.04 0.30 -0.51 4.01 3.84 1ul4A3 GLY 130 HA3 0.00 0.22 0.76 -0.51 4.01 4.49 1ul4A3 GLU 131 H 0.00 -0.01 -0.06 -0.55 8.60 7.99 1ul4A3 GLU 131 HA 0.00 0.17 0.26 -0.75 4.29 3.97 1ul4A3 GLU 131 HB2 0.00 -0.02 0.07 -0.04 2.09 2.10 1ul4A3 GLU 131 HB3 0.00 0.06 0.06 -0.04 1.99 2.07 1ul4A3 GLU 131 HG2 0.00 0.06 -0.04 -0.04 2.34 2.32 1ul4A3 GLU 131 HG3 0.00 -0.06 -0.02 -0.04 2.34 2.22