============================================================================= 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 4.018 11.772 3.495 -99.200 -91.000 HIS 20 0.900 -1.027 13.991 5.283 -99.200 -91.000 HIS 23 0.900 1.846 11.316 -1.173 -99.200 -91.000 HIS 29 0.900 -10.896 11.198 3.690 -99.200 -91.000 PHE 36 1.000 -18.917 5.794 -1.244 -99.200 -91.000 PHE 44 1.000 -2.461 7.359 0.686 -99.200 -91.000 PHE 51 1.000 -7.224 6.647 -1.386 -99.200 -91.000 HIS 52 0.900 -3.060 -0.031 -4.891 -99.200 -91.000 PHE 57 1.000 -5.521 -2.976 -0.579 -99.200 -91.000 HIS 71 0.900 15.254 -11.781 0.869 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ul4A15 LEU 51 H 0.01 0.10 -0.02 -0.55 8.37 7.91 1ul4A15 LEU 51 HA 0.01 -0.03 0.15 -0.75 4.35 3.73 1ul4A15 LEU 51 HB2 0.01 -0.01 -0.09 -0.04 1.64 1.51 1ul4A15 LEU 51 HB3 0.01 0.02 -0.20 -0.04 1.64 1.43 1ul4A15 LEU 51 HG 0.01 -0.04 0.01 -0.04 1.64 1.57 1ul4A15 LEU 51 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 1ul4A15 LEU 51 HD23 0.01 0.02 -0.18 -0.04 0.89 0.70 1ul4A15 ARG 52 H 0.01 0.14 0.03 -0.55 8.46 8.08 1ul4A15 ARG 52 HA 0.01 0.05 0.57 -0.75 4.34 4.21 1ul4A15 ARG 52 HB2 0.01 0.00 0.19 -0.04 1.90 2.06 1ul4A15 ARG 52 HB3 0.01 0.09 0.03 -0.04 1.80 1.89 1ul4A15 ARG 52 HG2 0.01 -0.08 0.03 -0.04 1.67 1.58 1ul4A15 ARG 52 HG3 0.01 0.03 0.02 -0.04 1.67 1.69 1ul4A15 ARG 52 HD2 0.01 0.07 -0.02 -0.04 3.22 3.24 1ul4A15 ARG 52 HD3 0.01 -0.04 -0.15 -0.04 3.22 3.00 1ul4A15 LEU 53 H 0.02 0.06 0.26 -0.55 8.37 8.16 1ul4A15 LEU 53 HA 0.01 0.22 0.85 -0.75 4.35 4.69 1ul4A15 LEU 53 HB2 0.02 -0.06 0.02 -0.04 1.64 1.58 1ul4A15 LEU 53 HB3 0.02 0.02 -0.01 -0.04 1.64 1.63 1ul4A15 LEU 53 HG 0.01 -0.14 -0.80 -0.04 1.64 0.67 1ul4A15 LEU 53 HD13 0.02 0.01 -0.06 -0.04 0.93 0.85 1ul4A15 LEU 53 HD23 0.01 0.03 -0.09 -0.04 0.89 0.79 1ul4A15 CYS 54 H 0.02 -0.07 0.15 -0.55 8.50 8.05 1ul4A15 CYS 54 HA 0.03 0.14 0.18 -0.75 4.58 4.17 1ul4A15 CYS 54 HB2 0.04 -0.05 0.12 -0.04 2.97 3.04 1ul4A15 CYS 54 HB3 0.03 0.09 0.05 -0.04 2.97 3.10 1ul4A15 GLN 55 H 0.02 0.74 0.44 -0.55 8.47 9.13 1ul4A15 GLN 55 HA -0.01 0.14 0.61 -0.75 4.36 4.34 1ul4A15 GLN 55 HB2 -0.01 -0.08 0.08 -0.04 2.15 2.10 1ul4A15 GLN 55 HB3 0.02 0.08 0.17 -0.04 2.02 2.24 1ul4A15 GLN 55 HG2 0.10 0.16 0.09 -0.04 2.40 2.71 1ul4A15 GLN 55 HG3 0.03 -0.20 0.21 -0.04 2.39 2.39 1ul4A15 GLN 55 HE21 0.39 0.10 -0.06 -0.04 6.97 7.37 1ul4A15 GLN 55 HE22 0.03 -0.09 -0.08 -0.04 7.69 7.51 1ul4A15 VAL 56 H -0.09 -0.03 0.02 -0.55 8.24 7.60 1ul4A15 VAL 56 HA -0.24 0.02 0.40 -0.75 4.13 3.55 1ul4A15 VAL 56 HB -0.62 -0.08 -0.03 -0.04 2.12 1.35 1ul4A15 VAL 56 HG13 -0.69 0.03 -0.01 -0.04 0.97 0.26 1ul4A15 VAL 56 HG23 -0.22 -0.01 0.03 -0.04 0.95 0.70 1ul4A15 ASP 57 H -0.14 0.13 0.24 -0.55 8.40 8.09 1ul4A15 ASP 57 HA -0.03 0.17 0.68 -0.75 4.63 4.70 1ul4A15 ASP 57 HB2 -0.00 0.04 0.16 -0.04 2.71 2.87 1ul4A15 ASP 57 HB3 0.01 -0.03 0.14 -0.04 2.70 2.78 1ul4A15 ARG 58 H 0.03 0.18 0.17 -0.55 8.46 8.28 1ul4A15 ARG 58 HA 0.04 0.05 0.31 -0.75 4.34 3.98 1ul4A15 ARG 58 HB2 0.09 0.07 -0.44 -0.04 1.90 1.57 1ul4A15 ARG 58 HB3 0.07 -0.01 0.22 -0.04 1.80 2.04 1ul4A15 ARG 58 HG2 0.03 0.01 0.06 -0.04 1.67 1.74 1ul4A15 ARG 58 HG3 0.05 -0.02 0.02 -0.04 1.67 1.68 1ul4A15 ARG 58 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 1ul4A15 ARG 58 HD3 0.09 -0.02 -0.05 -0.04 3.22 3.20 1ul4A15 CYS 59 H 0.05 0.10 -0.41 -0.55 8.50 7.69 1ul4A15 CYS 59 HA 0.18 0.09 0.59 -0.75 4.58 4.69 1ul4A15 CYS 59 HB2 0.17 0.07 -0.17 -0.04 2.97 3.00 1ul4A15 CYS 59 HB3 0.07 0.12 -0.02 -0.04 2.97 3.09 1ul4A15 THR 60 H 0.04 0.09 0.11 -0.55 8.28 7.98 1ul4A15 THR 60 HA 0.02 0.22 0.67 -0.75 4.39 4.54 1ul4A15 THR 60 HB 0.01 -0.02 0.17 -0.04 4.32 4.44 1ul4A15 THR 60 HG23 0.02 0.02 -0.23 -0.04 1.22 0.99 1ul4A15 ALA 61 H 0.02 0.05 0.02 -0.55 8.40 7.95 1ul4A15 ALA 61 HA -0.01 0.16 0.74 -0.75 4.34 4.48 1ul4A15 ALA 61 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.40 1ul4A15 ASP 62 H -0.00 0.18 0.17 -0.55 8.40 8.20 1ul4A15 ASP 62 HA 0.01 0.13 0.47 -0.75 4.63 4.49 1ul4A15 ASP 62 HB2 0.00 0.09 0.16 -0.04 2.71 2.92 1ul4A15 ASP 62 HB3 0.01 -0.03 0.19 -0.04 2.70 2.83 1ul4A15 MET 63 H 0.01 0.41 0.22 -0.55 8.47 8.57 1ul4A15 MET 63 HA 0.02 0.08 0.74 -0.75 4.52 4.61 1ul4A15 MET 63 HB2 0.02 0.26 0.20 -0.04 2.15 2.59 1ul4A15 MET 63 HB3 0.03 -0.00 0.20 -0.04 2.03 2.21 1ul4A15 MET 63 HG2 0.01 -0.10 -0.09 -0.04 2.63 2.41 1ul4A15 MET 63 HG3 0.02 0.19 0.10 -0.04 2.56 2.82 1ul4A15 MET 63 HE3 0.05 0.03 0.01 -0.04 2.10 2.15 1ul4A15 LYS 64 H 0.01 0.11 -0.55 -0.55 8.42 7.44 1ul4A15 LYS 64 HA 0.01 0.18 0.61 -0.75 4.32 4.37 1ul4A15 LYS 64 HB2 0.01 -0.08 0.05 -0.04 1.87 1.81 1ul4A15 LYS 64 HB3 0.01 0.05 -0.04 -0.04 1.79 1.77 1ul4A15 LYS 64 HG2 0.01 0.02 -0.00 -0.04 1.46 1.45 1ul4A15 LYS 64 HG3 0.01 0.06 0.06 -0.04 1.46 1.55 1ul4A15 LYS 64 HD2 0.01 0.00 -0.00 -0.04 1.69 1.66 1ul4A15 LYS 64 HD3 0.01 -0.04 0.00 -0.04 1.68 1.60 1ul4A15 LYS 64 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1ul4A15 LYS 64 HE3 0.01 0.02 0.01 -0.04 2.99 2.98 1ul4A15 GLU 65 H 0.02 0.07 -0.12 -0.55 8.60 8.03 1ul4A15 GLU 65 HA 0.02 0.29 0.86 -0.75 4.29 4.70 1ul4A15 GLU 65 HB2 0.01 -0.06 0.07 -0.04 2.09 2.08 1ul4A15 GLU 65 HB3 0.02 0.02 0.21 -0.04 1.99 2.19 1ul4A15 GLU 65 HG2 0.01 0.09 -0.16 -0.04 2.34 2.25 1ul4A15 GLU 65 HG3 0.01 -0.03 -0.04 -0.04 2.34 2.24 1ul4A15 ALA 66 H 0.03 0.14 -0.52 -0.55 8.40 7.51 1ul4A15 ALA 66 HA 0.07 0.08 0.54 -0.75 4.34 4.28 1ul4A15 ALA 66 HB3 0.08 0.03 0.08 -0.04 1.41 1.57 1ul4A15 LYS 67 H 0.13 0.03 0.15 -0.55 8.42 8.18 1ul4A15 LYS 67 HA 0.03 0.31 0.80 -0.75 4.32 4.72 1ul4A15 LYS 67 HB2 0.03 0.06 0.10 -0.04 1.87 2.02 1ul4A15 LYS 67 HB3 -0.00 -0.23 0.06 -0.04 1.79 1.58 1ul4A15 LYS 67 HG2 -0.02 0.06 0.05 -0.04 1.46 1.51 1ul4A15 LYS 67 HG3 0.01 -0.14 0.15 -0.04 1.46 1.44 1ul4A15 LYS 67 HD2 0.01 0.04 0.03 -0.04 1.69 1.72 1ul4A15 LYS 67 HD3 0.02 0.10 -0.09 -0.04 1.68 1.67 1ul4A15 LYS 67 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1ul4A15 LYS 67 HE3 0.00 0.04 -0.01 -0.04 2.99 2.99 1ul4A15 LEU 68 H 0.02 0.23 0.14 -0.55 8.37 8.22 1ul4A15 LEU 68 HA 0.01 0.18 0.42 -0.75 4.35 4.20 1ul4A15 LEU 68 HB2 0.02 0.02 0.13 -0.04 1.64 1.76 1ul4A15 LEU 68 HB3 0.02 0.04 -0.01 -0.04 1.64 1.65 1ul4A15 LEU 68 HG 0.00 0.03 0.03 -0.04 1.64 1.66 1ul4A15 LEU 68 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 1ul4A15 LEU 68 HD23 -0.01 -0.00 0.05 -0.04 0.89 0.89 1ul4A15 TYR 69 H 0.06 0.00 -0.37 -0.55 8.29 7.43 1ul4A15 TYR 69 HA -0.08 0.18 0.57 -0.75 4.56 4.47 1ul4A15 TYR 69 HB2 -0.10 0.02 0.06 -0.04 3.06 3.00 1ul4A15 TYR 69 HB3 -0.31 -0.03 -0.00 -0.04 2.98 2.60 1ul4A15 TYR 69 HD2 -0.19 -0.02 -0.08 -0.04 7.15 6.83 1ul4A15 TYR 69 HE2 0.10 0.03 -0.03 -0.04 6.85 6.92 1ul4A15 HIS 70 H 0.03 0.15 -0.32 -0.55 8.41 7.72 1ul4A15 HIS 70 HA 0.00 0.21 0.74 -0.75 4.63 4.83 1ul4A15 HIS 70 HB2 0.05 -0.06 0.17 -0.04 3.26 3.38 1ul4A15 HIS 70 HB3 0.03 0.13 0.31 -0.04 3.20 3.62 1ul4A15 HIS 70 HD2 0.06 -0.06 0.08 -0.04 6.97 7.00 1ul4A15 HIS 70 HE1 0.11 0.08 -0.14 -0.04 7.75 7.76 1ul4A15 ARG 71 H -0.11 0.17 -0.70 -0.55 8.46 7.28 1ul4A15 ARG 71 HA 0.01 0.22 0.87 -0.75 4.34 4.69 1ul4A15 ARG 71 HB2 -0.04 0.10 0.02 -0.04 1.90 1.94 1ul4A15 ARG 71 HB3 -0.03 0.05 -0.07 -0.04 1.80 1.72 1ul4A15 ARG 71 HG2 0.02 0.08 -0.13 -0.04 1.67 1.60 1ul4A15 ARG 71 HG3 0.01 0.03 -0.16 -0.04 1.67 1.51 1ul4A15 ARG 71 HD2 0.00 0.01 -0.04 -0.04 3.22 3.14 1ul4A15 ARG 71 HD3 0.01 0.02 -0.07 -0.04 3.22 3.14 1ul4A15 ARG 72 H -0.21 0.21 0.10 -0.55 8.46 8.02 1ul4A15 ARG 72 HA -0.10 0.12 0.40 -0.75 4.34 4.01 1ul4A15 ARG 72 HB2 -0.18 0.02 0.15 -0.04 1.90 1.84 1ul4A15 ARG 72 HB3 -0.54 0.01 0.12 -0.04 1.80 1.34 1ul4A15 ARG 72 HG2 -0.12 0.05 -0.11 -0.04 1.67 1.45 1ul4A15 ARG 72 HG3 -0.08 0.00 0.08 -0.04 1.67 1.64 1ul4A15 ARG 72 HD2 -0.15 -0.02 0.02 -0.04 3.22 3.04 1ul4A15 ARG 72 HD3 -0.04 0.03 -0.01 -0.04 3.22 3.15 1ul4A15 HIS 73 H -0.34 -0.01 -0.32 -0.55 8.41 7.20 1ul4A15 HIS 73 HA 0.05 0.24 0.60 -0.75 4.63 4.76 1ul4A15 HIS 73 HB2 0.02 -0.10 -0.03 -0.04 3.26 3.11 1ul4A15 HIS 73 HB3 0.22 0.08 0.05 -0.04 3.20 3.51 1ul4A15 HIS 73 HD2 -0.48 0.07 0.10 -0.04 6.97 6.62 1ul4A15 HIS 73 HE1 -0.09 0.01 -0.01 -0.04 7.75 7.62 1ul4A15 LYS 74 H 0.03 0.14 -0.62 -0.55 8.42 7.42 1ul4A15 LYS 74 HA 0.04 0.11 0.16 -0.75 4.32 3.87 1ul4A15 LYS 74 HB2 0.08 0.18 -0.39 -0.04 1.87 1.71 1ul4A15 LYS 74 HB3 0.05 -0.15 0.28 -0.04 1.79 1.93 1ul4A15 LYS 74 HG2 0.02 0.10 0.04 -0.04 1.46 1.58 1ul4A15 LYS 74 HG3 0.02 0.13 -0.07 -0.04 1.46 1.50 1ul4A15 LYS 74 HD2 0.02 0.01 -0.05 -0.04 1.69 1.64 1ul4A15 LYS 74 HD3 0.04 -0.03 -0.04 -0.04 1.68 1.61 1ul4A15 LYS 74 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1ul4A15 LYS 74 HE3 0.01 -0.05 -0.00 -0.04 2.99 2.91 1ul4A15 VAL 75 H 0.09 0.11 -0.36 -0.55 8.24 7.52 1ul4A15 VAL 75 HA 0.03 -0.01 0.83 -0.75 4.13 4.22 1ul4A15 VAL 75 HB 0.10 0.15 -0.25 -0.04 2.12 2.08 1ul4A15 VAL 75 HG13 -0.26 0.02 -0.16 -0.04 0.97 0.52 1ul4A15 VAL 75 HG23 -0.14 0.04 -0.11 -0.04 0.95 0.70 1ul4A15 CYS 76 H -0.00 0.08 0.13 -0.55 8.50 8.16 1ul4A15 CYS 76 HA -0.33 0.29 0.79 -0.75 4.58 4.58 1ul4A15 CYS 76 HB2 -0.11 -0.02 0.18 -0.04 2.97 2.97 1ul4A15 CYS 76 HB3 -0.03 0.13 0.08 -0.04 2.97 3.11 1ul4A15 GLU 77 H -0.41 0.22 0.19 -0.55 8.60 8.04 1ul4A15 GLU 77 HA -0.30 0.16 0.48 -0.75 4.29 3.88 1ul4A15 GLU 77 HB2 -0.02 0.03 0.14 -0.04 2.09 2.20 1ul4A15 GLU 77 HB3 -0.07 0.02 0.08 -0.04 1.99 1.98 1ul4A15 GLU 77 HG2 0.00 0.04 -0.07 -0.04 2.34 2.27 1ul4A15 GLU 77 HG3 0.06 0.01 0.07 -0.04 2.34 2.44 1ul4A15 VAL 78 H -0.15 0.06 -0.08 -0.55 8.24 7.52 1ul4A15 VAL 78 HA -0.12 0.15 0.36 -0.75 4.13 3.77 1ul4A15 VAL 78 HB -0.29 -0.05 -0.01 -0.04 2.12 1.73 1ul4A15 VAL 78 HG13 -0.24 0.04 0.00 -0.04 0.97 0.73 1ul4A15 VAL 78 HG23 -0.09 -0.01 0.05 -0.04 0.95 0.86 1ul4A15 HIS 79 H -0.09 -0.02 -0.57 -0.55 8.41 7.17 1ul4A15 HIS 79 HA 0.02 0.24 0.79 -0.75 4.63 4.92 1ul4A15 HIS 79 HB2 -0.03 -0.13 0.03 -0.04 3.26 3.09 1ul4A15 HIS 79 HB3 0.12 0.07 -0.07 -0.04 3.20 3.28 1ul4A15 HIS 79 HD2 -0.02 -0.12 -0.03 -0.04 6.97 6.75 1ul4A15 HIS 79 HE1 0.02 0.10 -0.09 -0.04 7.75 7.75 1ul4A15 ALA 80 H -0.14 0.35 0.02 -0.55 8.40 8.08 1ul4A15 ALA 80 HA -0.59 0.06 0.37 -0.75 4.34 3.43 1ul4A15 ALA 80 HB3 -0.25 -0.03 -0.04 -0.04 1.41 1.05 1ul4A15 LYS 81 H -0.06 0.42 -0.08 -0.55 8.42 8.15 1ul4A15 LYS 81 HA 0.03 0.09 0.53 -0.75 4.32 4.21 1ul4A15 LYS 81 HB2 -0.02 0.18 0.10 -0.04 1.87 2.09 1ul4A15 LYS 81 HB3 0.00 -0.03 -0.04 -0.04 1.79 1.68 1ul4A15 LYS 81 HG2 0.04 -0.04 -0.02 -0.04 1.46 1.40 1ul4A15 LYS 81 HG3 0.02 -0.08 0.01 -0.04 1.46 1.37 1ul4A15 LYS 81 HD2 0.02 -0.04 -0.00 -0.04 1.69 1.63 1ul4A15 LYS 81 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.65 1ul4A15 LYS 81 HE2 0.03 0.10 0.10 -0.04 2.99 3.18 1ul4A15 LYS 81 HE3 0.04 -0.02 0.00 -0.04 2.99 2.97 1ul4A15 ALA 82 H 0.00 -0.06 -0.54 -0.55 8.40 7.26 1ul4A15 ALA 82 HA 0.02 -0.02 0.32 -0.75 4.34 3.91 1ul4A15 ALA 82 HB3 0.07 0.06 0.06 -0.04 1.41 1.56 1ul4A15 SER 83 H 0.05 0.02 0.15 -0.55 8.46 8.13 1ul4A15 SER 83 HA 0.04 0.25 0.81 -0.75 4.49 4.84 1ul4A15 SER 83 HB2 0.01 0.00 -0.00 -0.04 3.95 3.92 1ul4A15 SER 83 HB3 -0.00 0.06 0.07 -0.04 3.93 4.02 1ul4A15 SER 84 H 0.08 0.06 0.16 -0.55 8.46 8.21 1ul4A15 SER 84 HA 0.18 0.29 0.82 -0.75 4.49 5.03 1ul4A15 SER 84 HB2 0.12 -0.01 -0.11 -0.04 3.95 3.91 1ul4A15 SER 84 HB3 0.11 0.04 -0.10 -0.04 3.93 3.94 1ul4A15 VAL 85 H 0.22 0.73 0.33 -0.55 8.24 8.97 1ul4A15 VAL 85 HA 0.18 0.16 0.87 -0.75 4.13 4.58 1ul4A15 VAL 85 HB 0.04 -0.01 -0.07 -0.04 2.12 2.04 1ul4A15 VAL 85 HG13 0.02 0.00 -0.00 -0.04 0.97 0.94 1ul4A15 VAL 85 HG23 0.38 0.04 -0.35 -0.04 0.95 0.98 1ul4A15 PHE 86 H 0.19 0.18 0.12 -0.55 8.34 8.28 1ul4A15 PHE 86 HA -0.02 0.35 0.71 -0.75 4.62 4.90 1ul4A15 PHE 86 HB2 0.00 0.02 0.10 -0.04 3.15 3.24 1ul4A15 PHE 86 HB3 -0.03 -0.02 0.19 -0.04 3.06 3.16 1ul4A15 PHE 86 HD2 -0.01 0.02 -0.15 -0.04 7.28 7.10 1ul4A15 PHE 86 HE2 -0.00 0.04 -0.18 -0.04 7.38 7.20 1ul4A15 PHE 86 HZ -0.00 0.09 -0.08 -0.04 7.32 7.28 1ul4A15 LEU 87 H -0.18 0.84 0.37 -0.55 8.37 8.85 1ul4A15 LEU 87 HA -0.26 0.12 0.99 -0.75 4.35 4.45 1ul4A15 LEU 87 HB2 -0.29 0.03 -0.02 -0.04 1.64 1.31 1ul4A15 LEU 87 HB3 -0.23 0.02 -0.06 -0.04 1.64 1.34 1ul4A15 LEU 87 HG -0.32 0.03 -0.03 -0.04 1.64 1.28 1ul4A15 LEU 87 HD13 -0.66 -0.00 -0.26 -0.04 0.93 -0.04 1ul4A15 LEU 87 HD23 -0.71 0.01 -0.13 -0.04 0.89 0.02 1ul4A15 SER 88 H -0.23 0.21 0.13 -0.55 8.46 8.03 1ul4A15 SER 88 HA -0.17 0.06 0.31 -0.75 4.49 3.94 1ul4A15 SER 88 HB2 -0.13 -0.05 -0.30 -0.04 3.95 3.43 1ul4A15 SER 88 HB3 -0.14 0.10 0.17 -0.04 3.93 4.02 1ul4A15 GLY 89 H -0.66 0.03 -0.35 -0.55 8.43 6.90 1ul4A15 GLY 89 HA2 -1.37 -0.01 0.19 -0.51 4.01 2.31 1ul4A15 GLY 89 HA3 -0.32 0.12 0.44 -0.51 4.01 3.75 1ul4A15 LEU 90 H -0.63 0.08 -0.39 -0.55 8.37 6.88 1ul4A15 LEU 90 HA -0.03 0.17 0.73 -0.75 4.35 4.46 1ul4A15 LEU 90 HB2 -0.13 0.18 -0.18 -0.04 1.64 1.46 1ul4A15 LEU 90 HB3 -0.05 -0.07 -0.11 -0.04 1.64 1.37 1ul4A15 LEU 90 HG -0.01 0.04 0.13 -0.04 1.64 1.76 1ul4A15 LEU 90 HD13 -0.05 0.03 -0.09 -0.04 0.93 0.79 1ul4A15 LEU 90 HD23 0.00 -0.02 0.02 -0.04 0.89 0.86 1ul4A15 ASN 91 H 0.08 0.16 0.13 -0.55 8.53 8.35 1ul4A15 ASN 91 HA 0.17 0.31 0.82 -0.75 4.76 5.30 1ul4A15 ASN 91 HB2 0.12 -0.03 0.20 -0.04 2.88 3.13 1ul4A15 ASN 91 HB3 0.13 0.01 0.05 -0.04 2.79 2.94 1ul4A15 ASN 91 HD21 0.16 0.04 -0.18 -0.04 7.03 7.01 1ul4A15 ASN 91 HD22 0.13 0.01 -0.19 -0.04 7.74 7.65 1ul4A15 GLN 92 H 0.10 0.77 0.39 -0.55 8.47 9.19 1ul4A15 GLN 92 HA 0.23 0.15 0.94 -0.75 4.36 4.93 1ul4A15 GLN 92 HB2 0.02 -0.02 -0.08 -0.04 2.15 2.03 1ul4A15 GLN 92 HB3 0.28 -0.02 -0.29 -0.04 2.02 1.94 1ul4A15 GLN 92 HG2 0.05 -0.06 -0.46 -0.04 2.40 1.89 1ul4A15 GLN 92 HG3 -0.05 0.07 -0.19 -0.04 2.39 2.17 1ul4A15 GLN 92 HE21 -0.09 0.13 -0.15 -0.04 6.97 6.83 1ul4A15 GLN 92 HE22 -0.03 0.02 -0.14 -0.04 7.69 7.51 1ul4A15 ARG 93 H 0.45 0.90 0.31 -0.55 8.46 9.57 1ul4A15 ARG 93 HA 0.31 0.29 1.09 -0.75 4.34 5.28 1ul4A15 ARG 93 HB2 0.22 -0.08 0.09 -0.04 1.90 2.09 1ul4A15 ARG 93 HB3 0.01 0.16 0.11 -0.04 1.80 2.04 1ul4A15 ARG 93 HG2 0.15 -0.05 -0.25 -0.04 1.67 1.48 1ul4A15 ARG 93 HG3 0.30 -0.05 -0.11 -0.04 1.67 1.78 1ul4A15 ARG 93 HD2 -0.08 -0.02 -0.18 -0.04 3.22 2.90 1ul4A15 ARG 93 HD3 -0.03 -0.05 -0.09 -0.04 3.22 3.00 1ul4A15 PHE 94 H 0.16 0.32 0.08 -0.55 8.34 8.35 1ul4A15 PHE 94 HA -1.13 -0.07 0.33 -0.75 4.62 2.99 1ul4A15 PHE 94 HB2 -0.65 -0.01 -0.01 -0.04 3.15 2.44 1ul4A15 PHE 94 HB3 -0.23 0.20 0.12 -0.04 3.06 3.10 1ul4A15 PHE 94 HD2 -0.79 0.01 -0.19 -0.04 7.28 6.27 1ul4A15 PHE 94 HE2 -0.16 0.03 -0.16 -0.04 7.38 7.05 1ul4A15 PHE 94 HZ -0.46 0.00 -0.11 -0.04 7.32 6.71 1ul4A15 CYS 95 H -0.79 0.52 0.24 -0.55 8.50 7.92 1ul4A15 CYS 95 HA -0.16 0.13 0.85 -0.75 4.58 4.65 1ul4A15 CYS 95 HB2 0.08 0.06 -0.00 -0.04 2.97 3.07 1ul4A15 CYS 95 HB3 -0.56 0.25 0.15 -0.04 2.97 2.76 1ul4A15 GLN 96 H -0.18 0.35 0.10 -0.55 8.47 8.19 1ul4A15 GLN 96 HA -0.35 0.11 0.44 -0.75 4.36 3.81 1ul4A15 GLN 96 HB2 0.02 0.02 0.03 -0.04 2.15 2.18 1ul4A15 GLN 96 HB3 0.07 0.08 0.07 -0.04 2.02 2.19 1ul4A15 GLN 96 HG2 0.01 0.15 0.12 -0.04 2.40 2.65 1ul4A15 GLN 96 HG3 -0.03 -0.22 0.13 -0.04 2.39 2.23 1ul4A15 GLN 96 HE21 0.01 0.14 0.14 -0.04 6.97 7.21 1ul4A15 GLN 96 HE22 0.01 -0.02 0.03 -0.04 7.69 7.67 1ul4A15 GLN 97 H -0.08 0.06 -0.18 -0.55 8.47 7.73 1ul4A15 GLN 97 HA -0.02 0.13 0.34 -0.75 4.36 4.06 1ul4A15 GLN 97 HB2 0.01 -0.11 -0.09 -0.04 2.15 1.92 1ul4A15 GLN 97 HB3 0.02 -0.03 -0.18 -0.04 2.02 1.79 1ul4A15 GLN 97 HG2 0.01 0.04 0.08 -0.04 2.40 2.48 1ul4A15 GLN 97 HG3 0.02 0.08 0.09 -0.04 2.39 2.53 1ul4A15 GLN 97 HE21 0.02 0.13 -0.12 -0.04 6.97 6.96 1ul4A15 GLN 97 HE22 0.02 -0.25 0.02 -0.04 7.69 7.44 1ul4A15 CYS 98 H -0.15 0.10 -0.54 -0.55 8.50 7.36 1ul4A15 CYS 98 HA -0.05 0.25 0.84 -0.75 4.58 4.87 1ul4A15 CYS 98 HB2 -0.14 -0.00 -0.03 -0.04 2.97 2.76 1ul4A15 CYS 98 HB3 -0.02 0.04 0.10 -0.04 2.97 3.05 1ul4A15 SER 99 H -0.27 0.08 -0.22 -0.55 8.46 7.50 1ul4A15 SER 99 HA -0.48 -0.04 0.33 -0.75 4.49 3.55 1ul4A15 SER 99 HB2 -0.08 -0.01 -0.23 -0.04 3.95 3.59 1ul4A15 SER 99 HB3 -0.05 0.15 0.06 -0.04 3.93 4.05 1ul4A15 ARG 100 H -0.39 -0.03 -0.71 -0.55 8.46 6.78 1ul4A15 ARG 100 HA -0.14 0.22 0.89 -0.75 4.34 4.55 1ul4A15 ARG 100 HB2 -0.08 -0.07 0.11 -0.04 1.90 1.83 1ul4A15 ARG 100 HB3 -0.08 0.10 -0.07 -0.04 1.80 1.70 1ul4A15 ARG 100 HG2 -0.39 -0.16 -0.13 -0.04 1.67 0.95 1ul4A15 ARG 100 HG3 -0.25 0.08 -0.13 -0.04 1.67 1.33 1ul4A15 ARG 100 HD2 -0.06 0.28 0.02 -0.04 3.22 3.41 1ul4A15 ARG 100 HD3 0.02 -0.09 -0.02 -0.04 3.22 3.09 1ul4A15 PHE 101 H 0.08 0.15 0.10 -0.55 8.34 8.12 1ul4A15 PHE 101 HA -0.12 0.09 0.61 -0.75 4.62 4.44 1ul4A15 PHE 101 HB2 0.00 0.01 0.03 -0.04 3.15 3.15 1ul4A15 PHE 101 HB3 0.03 -0.02 -0.20 -0.04 3.06 2.83 1ul4A15 PHE 101 HD2 0.13 -0.00 -0.38 -0.04 7.28 6.99 1ul4A15 PHE 101 HE2 0.15 0.05 -0.18 -0.04 7.38 7.36 1ul4A15 PHE 101 HZ 0.07 -0.01 -0.17 -0.04 7.32 7.17 1ul4A15 HIS 102 H 0.28 0.57 0.19 -0.55 8.41 8.90 1ul4A15 HIS 102 HA -0.03 0.11 0.86 -0.75 4.63 4.81 1ul4A15 HIS 102 HB2 0.07 0.08 0.09 -0.04 3.26 3.47 1ul4A15 HIS 102 HB3 -0.67 0.01 0.01 -0.04 3.20 2.50 1ul4A15 HIS 102 HD2 -0.07 0.07 0.18 -0.04 6.97 7.10 1ul4A15 HIS 102 HE1 -0.07 -0.06 -0.09 -0.04 7.75 7.49 1ul4A15 ASP 103 H 0.03 0.15 0.12 -0.55 8.40 8.14 1ul4A15 ASP 103 HA 0.11 0.13 0.44 -0.75 4.63 4.56 1ul4A15 ASP 103 HB2 -0.00 0.07 0.12 -0.04 2.71 2.86 1ul4A15 ASP 103 HB3 -0.03 -0.07 -0.03 -0.04 2.70 2.53 1ul4A15 LEU 104 H 0.12 0.30 0.33 -0.55 8.37 8.57 1ul4A15 LEU 104 HA 0.38 0.13 0.55 -0.75 4.35 4.65 1ul4A15 LEU 104 HB2 0.11 -0.01 0.26 -0.04 1.64 1.96 1ul4A15 LEU 104 HB3 0.12 0.03 0.02 -0.04 1.64 1.78 1ul4A15 LEU 104 HG 0.17 0.09 -0.03 -0.04 1.64 1.82 1ul4A15 LEU 104 HD13 0.09 -0.02 0.02 -0.04 0.93 0.99 1ul4A15 LEU 104 HD23 0.14 0.01 0.02 -0.04 0.89 1.02 1ul4A15 GLN 105 H 0.05 0.03 -0.11 -0.55 8.47 7.89 1ul4A15 GLN 105 HA 0.05 0.25 0.60 -0.75 4.36 4.51 1ul4A15 GLN 105 HB2 0.01 -0.07 0.08 -0.04 2.15 2.12 1ul4A15 GLN 105 HB3 -0.00 0.05 0.14 -0.04 2.02 2.17 1ul4A15 GLN 105 HG2 0.04 0.07 -0.02 -0.04 2.40 2.45 1ul4A15 GLN 105 HG3 0.03 -0.04 0.01 -0.04 2.39 2.34 1ul4A15 GLN 105 HE21 0.00 -0.03 0.02 -0.04 6.97 6.92 1ul4A15 GLN 105 HE22 0.00 0.01 0.02 -0.04 7.69 7.68 1ul4A15 GLU 106 H -0.12 0.20 -0.83 -0.55 8.60 7.31 1ul4A15 GLU 106 HA -0.19 0.17 0.69 -0.75 4.29 4.20 1ul4A15 GLU 106 HB2 -0.58 0.29 -0.01 -0.04 2.09 1.75 1ul4A15 GLU 106 HB3 -0.66 -0.04 -0.06 -0.04 1.99 1.18 1ul4A15 GLU 106 HG2 -0.16 -0.01 -0.13 -0.04 2.34 2.01 1ul4A15 GLU 106 HG3 -0.19 -0.22 0.06 -0.04 2.34 1.95 1ul4A15 PHE 107 H -0.17 0.16 -0.11 -0.55 8.34 7.67 1ul4A15 PHE 107 HA -0.02 0.05 0.55 -0.75 4.62 4.44 1ul4A15 PHE 107 HB2 0.02 0.15 -0.07 -0.04 3.15 3.20 1ul4A15 PHE 107 HB3 0.01 -0.21 0.09 -0.04 3.06 2.91 1ul4A15 PHE 107 HD2 0.03 -0.04 0.07 -0.04 7.28 7.30 1ul4A15 PHE 107 HE2 0.11 -0.05 -0.06 -0.04 7.38 7.34 1ul4A15 PHE 107 HZ 0.13 0.14 0.05 -0.04 7.32 7.60 1ul4A15 ASP 108 H 0.14 0.04 0.11 -0.55 8.40 8.14 1ul4A15 ASP 108 HA 0.04 0.19 0.41 -0.75 4.63 4.53 1ul4A15 ASP 108 HB2 0.04 0.01 0.11 -0.04 2.71 2.83 1ul4A15 ASP 108 HB3 0.05 -0.10 0.03 -0.04 2.70 2.64 1ul4A15 GLU 109 H 0.11 -0.17 -0.26 -0.55 8.60 7.74 1ul4A15 GLU 109 HA 0.06 0.20 0.37 -0.75 4.29 4.17 1ul4A15 GLU 109 HB2 0.03 -0.07 -0.35 -0.04 2.09 1.65 1ul4A15 GLU 109 HB3 0.02 -0.02 0.03 -0.04 1.99 1.97 1ul4A15 GLU 109 HG2 0.03 -0.02 0.08 -0.04 2.34 2.38 1ul4A15 GLU 109 HG3 0.03 0.30 0.23 -0.04 2.34 2.87 1ul4A15 ALA 110 H 0.01 0.14 0.04 -0.55 8.40 8.05 1ul4A15 ALA 110 HA -0.07 0.30 0.83 -0.75 4.34 4.64 1ul4A15 ALA 110 HB3 -0.02 0.02 0.05 -0.04 1.41 1.41 1ul4A15 LYS 111 H 0.01 -0.07 -0.11 -0.55 8.42 7.69 1ul4A15 LYS 111 HA -0.01 0.10 0.48 -0.75 4.32 4.13 1ul4A15 LYS 111 HB2 0.18 -0.09 0.16 -0.04 1.87 2.08 1ul4A15 LYS 111 HB3 0.10 0.03 -0.00 -0.04 1.79 1.88 1ul4A15 LYS 111 HG2 0.04 -0.02 0.02 -0.04 1.46 1.46 1ul4A15 LYS 111 HG3 0.08 -0.12 0.05 -0.04 1.46 1.43 1ul4A15 LYS 111 HD2 0.05 0.09 -0.10 -0.04 1.69 1.70 1ul4A15 LYS 111 HD3 0.03 0.03 -0.00 -0.04 1.68 1.70 1ul4A15 LYS 111 HE2 0.02 0.06 -0.02 -0.04 2.99 3.00 1ul4A15 LYS 111 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1ul4A15 ARG 112 H -0.04 0.22 0.24 -0.55 8.46 8.32 1ul4A15 ARG 112 HA -0.16 0.22 0.75 -0.75 4.34 4.39 1ul4A15 ARG 112 HB2 -0.06 0.05 0.18 -0.04 1.90 2.03 1ul4A15 ARG 112 HB3 -0.03 -0.00 0.22 -0.04 1.80 1.94 1ul4A15 ARG 112 HG2 -0.10 0.01 0.01 -0.04 1.67 1.55 1ul4A15 ARG 112 HG3 -0.04 0.00 0.08 -0.04 1.67 1.67 1ul4A15 ARG 112 HD2 -0.03 -0.09 0.22 -0.04 3.22 3.28 1ul4A15 ARG 112 HD3 -0.08 0.06 0.09 -0.04 3.22 3.26 1ul4A15 SER 113 H 0.02 0.01 -0.49 -0.55 8.46 7.45 1ul4A15 SER 113 HA 0.02 0.01 0.49 -0.75 4.49 4.26 1ul4A15 SER 113 HB2 0.02 0.02 0.03 -0.04 3.95 3.97 1ul4A15 SER 113 HB3 0.01 -0.02 0.20 -0.04 3.93 4.08 1ul4A15 CYS 114 H 0.18 0.15 -0.02 -0.55 8.50 8.27 1ul4A15 CYS 114 HA 0.22 0.11 0.32 -0.75 4.58 4.48 1ul4A15 CYS 114 HB2 0.13 -0.04 -0.34 -0.04 2.97 2.67 1ul4A15 CYS 114 HB3 0.06 -0.06 0.15 -0.04 2.97 3.08 1ul4A15 ARG 115 H 0.02 0.19 0.15 -0.55 8.46 8.27 1ul4A15 ARG 115 HA 0.03 0.11 0.80 -0.75 4.34 4.52 1ul4A15 ARG 115 HB2 0.01 0.07 0.21 -0.04 1.90 2.15 1ul4A15 ARG 115 HB3 0.04 -0.03 -0.08 -0.04 1.80 1.69 1ul4A15 ARG 115 HG2 -0.01 -0.07 0.01 -0.04 1.67 1.56 1ul4A15 ARG 115 HG3 -0.02 0.09 -0.06 -0.04 1.67 1.64 1ul4A15 ARG 115 HD2 0.01 -0.01 0.03 -0.04 3.22 3.20 1ul4A15 ARG 115 HD3 0.00 -0.04 0.01 -0.04 3.22 3.15 1ul4A15 ARG 116 H 0.02 0.04 0.10 -0.55 8.46 8.06 1ul4A15 ARG 116 HA -0.00 0.25 0.72 -0.75 4.34 4.55 1ul4A15 ARG 116 HB2 -0.00 -0.08 0.09 -0.04 1.90 1.86 1ul4A15 ARG 116 HB3 0.01 0.04 0.01 -0.04 1.80 1.82 1ul4A15 ARG 116 HG2 -0.01 0.03 0.07 -0.04 1.67 1.72 1ul4A15 ARG 116 HG3 -0.00 0.01 -0.00 -0.04 1.67 1.63 1ul4A15 ARG 116 HD2 0.01 0.01 -0.27 -0.04 3.22 2.93 1ul4A15 ARG 116 HD3 0.00 0.03 0.01 -0.04 3.22 3.22 1ul4A15 ARG 117 H 0.02 -0.11 0.01 -0.55 8.46 7.83 1ul4A15 ARG 117 HA 0.02 0.27 0.76 -0.75 4.34 4.63 1ul4A15 ARG 117 HB2 0.02 -0.06 -0.00 -0.04 1.90 1.81 1ul4A15 ARG 117 HB3 0.02 0.05 -0.11 -0.04 1.80 1.72 1ul4A15 ARG 117 HG2 0.02 0.03 -0.04 -0.04 1.67 1.64 1ul4A15 ARG 117 HG3 0.02 0.01 -0.04 -0.04 1.67 1.61 1ul4A15 ARG 117 HD2 0.02 -0.01 -0.10 -0.04 3.22 3.09 1ul4A15 ARG 117 HD3 0.02 0.04 -0.04 -0.04 3.22 3.20 1ul4A15 LEU 118 H 0.02 -0.13 -0.07 -0.55 8.37 7.64 1ul4A15 LEU 118 HA 0.01 0.14 0.37 -0.75 4.35 4.12 1ul4A15 LEU 118 HB2 0.02 0.06 0.06 -0.04 1.64 1.74 1ul4A15 LEU 118 HB3 0.02 -0.03 0.04 -0.04 1.64 1.62 1ul4A15 LEU 118 HG 0.00 0.03 0.00 -0.04 1.64 1.63 1ul4A15 LEU 118 HD13 0.01 0.01 -0.00 -0.04 0.93 0.91 1ul4A15 LEU 118 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 1ul4A15 ALA 119 H 0.01 -0.07 -0.29 -0.55 8.40 7.51 1ul4A15 ALA 119 HA 0.00 0.02 0.42 -0.75 4.34 4.03 1ul4A15 ALA 119 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 1ul4A15 GLY 120 H 0.00 0.33 0.32 -0.55 8.43 8.53 1ul4A15 GLY 120 HA2 0.03 -0.06 0.28 -0.51 4.01 3.75 1ul4A15 GLY 120 HA3 0.03 0.16 0.68 -0.51 4.01 4.38 1ul4A15 HIS 121 H 0.11 -0.04 0.15 -0.55 8.41 8.10 1ul4A15 HIS 121 HA 0.00 0.28 0.95 -0.75 4.63 5.10 1ul4A15 HIS 121 HB2 0.00 -0.03 -0.02 -0.04 3.26 3.18 1ul4A15 HIS 121 HB3 0.00 -0.07 -0.02 -0.04 3.20 3.06 1ul4A15 HIS 121 HD2 0.00 -0.03 -0.03 -0.04 6.97 6.87 1ul4A15 HIS 121 HE1 0.00 0.00 0.01 -0.04 7.75 7.72 1ul4A15 ASN 122 H 0.08 -0.10 0.11 -0.55 8.53 8.07 1ul4A15 ASN 122 HA 0.02 -0.05 0.37 -0.75 4.76 4.34 1ul4A15 ASN 122 HB2 0.06 0.10 -0.51 -0.04 2.88 2.49 1ul4A15 ASN 122 HB3 0.03 0.01 0.16 -0.04 2.79 2.95 1ul4A15 ASN 122 HD21 0.03 0.06 -0.08 -0.04 7.03 7.00 1ul4A15 ASN 122 HD22 0.02 -0.00 -0.03 -0.04 7.74 7.68 1ul4A15 GLU 123 H -0.03 0.13 0.04 -0.55 8.60 8.18 1ul4A15 GLU 123 HA -0.08 0.24 0.83 -0.75 4.29 4.52 1ul4A15 GLU 123 HB2 -0.13 -0.05 0.04 -0.04 2.09 1.90 1ul4A15 GLU 123 HB3 -0.11 -0.08 -0.02 -0.04 1.99 1.75 1ul4A15 GLU 123 HG2 -0.39 0.26 -0.37 -0.04 2.34 1.79 1ul4A15 GLU 123 HG3 -0.45 -0.03 -0.12 -0.04 2.34 1.69 1ul4A15 ARG 124 H -0.03 0.29 -0.09 -0.55 8.46 8.08 1ul4A15 ARG 124 HA -0.02 0.15 0.93 -0.75 4.34 4.65 1ul4A15 ARG 124 HB2 -0.01 0.07 0.17 -0.04 1.90 2.09 1ul4A15 ARG 124 HB3 -0.01 0.01 0.09 -0.04 1.80 1.85 1ul4A15 ARG 124 HG2 -0.01 0.02 -0.06 -0.04 1.67 1.58 1ul4A15 ARG 124 HG3 -0.01 -0.14 -0.46 -0.04 1.67 1.02 1ul4A15 ARG 124 HD2 -0.00 -0.00 -0.10 -0.04 3.22 3.08 1ul4A15 ARG 124 HD3 -0.00 0.05 -0.06 -0.04 3.22 3.16 1ul4A15 ARG 125 H -0.03 0.15 -0.13 -0.55 8.46 7.90 1ul4A15 ARG 125 HA -0.02 -0.12 0.39 -0.75 4.34 3.83 1ul4A15 ARG 125 HB2 -0.01 0.09 -0.37 -0.04 1.90 1.57 1ul4A15 ARG 125 HB3 -0.01 0.21 0.08 -0.04 1.80 2.04 1ul4A15 ARG 125 HG2 -0.01 0.01 -0.07 -0.04 1.67 1.56 1ul4A15 ARG 125 HG3 -0.01 -0.06 0.02 -0.04 1.67 1.57 1ul4A15 ARG 125 HD2 -0.01 -0.01 0.04 -0.04 3.22 3.19 1ul4A15 ARG 125 HD3 -0.01 -0.05 -0.10 -0.04 3.22 3.01 1ul4A15 ARG 126 H -0.03 -0.01 0.09 -0.55 8.46 7.97 1ul4A15 ARG 126 HA -0.02 0.26 0.63 -0.75 4.34 4.45 1ul4A15 ARG 126 HB2 -0.04 -0.03 0.03 -0.04 1.90 1.82 1ul4A15 ARG 126 HB3 -0.02 -0.07 0.09 -0.04 1.80 1.75 1ul4A15 ARG 126 HG2 -0.01 0.06 0.03 -0.04 1.67 1.71 1ul4A15 ARG 126 HG3 -0.02 -0.00 -0.02 -0.04 1.67 1.59 1ul4A15 ARG 126 HD2 -0.01 -0.02 -0.08 -0.04 3.22 3.08 1ul4A15 ARG 126 HD3 -0.01 -0.03 -0.37 -0.04 3.22 2.77 1ul4A15 LYS 127 H -0.01 -0.06 0.09 -0.55 8.42 7.88 1ul4A15 LYS 127 HA -0.01 0.11 0.43 -0.75 4.32 4.10 1ul4A15 LYS 127 HB2 -0.01 -0.10 0.14 -0.04 1.87 1.87 1ul4A15 LYS 127 HB3 -0.01 0.04 -0.06 -0.04 1.79 1.73 1ul4A15 LYS 127 HG2 -0.01 0.00 0.02 -0.04 1.46 1.44 1ul4A15 LYS 127 HG3 -0.00 0.05 0.05 -0.04 1.46 1.52 1ul4A15 LYS 127 HD2 -0.01 0.05 -0.01 -0.04 1.69 1.68 1ul4A15 LYS 127 HD3 -0.01 -0.12 0.02 -0.04 1.68 1.52 1ul4A15 LYS 127 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 1ul4A15 LYS 127 HE3 -0.01 0.03 0.01 -0.04 2.99 2.98 1ul4A15 SER 128 H -0.01 -0.10 -0.24 -0.55 8.46 7.56 1ul4A15 SER 128 HA -0.00 0.20 0.77 -0.75 4.49 4.70 1ul4A15 SER 128 HB2 -0.00 0.04 -0.03 -0.04 3.95 3.91 1ul4A15 SER 128 HB3 -0.01 -0.02 -0.04 -0.04 3.93 3.82 1ul4A15 SER 129 H -0.00 0.19 0.00 -0.55 8.46 8.10 1ul4A15 SER 129 HA -0.00 0.08 0.59 -0.75 4.49 4.40 1ul4A15 SER 129 HB2 -0.00 -0.03 0.02 -0.04 3.95 3.90 1ul4A15 SER 129 HB3 -0.00 -0.05 0.05 -0.04 3.93 3.88 1ul4A15 GLY 130 H -0.00 0.10 0.00 -0.55 8.43 7.99 1ul4A15 GLY 130 HA2 -0.00 -0.03 0.38 -0.51 4.01 3.85 1ul4A15 GLY 130 HA3 -0.00 0.22 0.67 -0.51 4.01 4.39 1ul4A15 GLU 131 H -0.00 0.14 0.05 -0.55 8.60 8.24 1ul4A15 GLU 131 HA -0.00 0.17 0.40 -0.75 4.29 4.10 1ul4A15 GLU 131 HB2 -0.00 -0.01 0.04 -0.04 2.09 2.08 1ul4A15 GLU 131 HB3 -0.00 0.02 0.09 -0.04 1.99 2.06 1ul4A15 GLU 131 HG2 -0.00 0.00 0.02 -0.04 2.34 2.33 1ul4A15 GLU 131 HG3 -0.00 0.02 0.04 -0.04 2.34 2.36