============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 10 0.900 25.339 16.569 22.963 -99.200 -91.000 HIS 16 0.900 17.282 29.316 21.473 -99.200 -91.000 TYR 17 0.840 21.695 21.964 19.914 -99.200 -91.000 HIS 24 0.900 15.634 24.628 12.059 -99.200 -91.000 PHE 34 1.000 11.961 14.307 4.490 -99.200 -91.000 PHE 41 1.000 19.177 15.763 21.362 -99.200 -91.000 TYR 63 0.840 16.324 10.017 2.562 -99.200 -91.000 PHE 68 1.000 26.428 17.532 15.000 -99.200 -91.000 TYR 71 0.840 31.770 15.301 6.748 -99.200 -91.000 HIS 74 0.900 30.006 15.291 19.214 -99.200 -91.000 PHE 85 1.000 24.368 2.887 8.481 -99.200 -91.000 PHE 96 1.000 19.722 0.348 14.219 -99.200 -91.000 TYR 111 0.840 26.455 26.714 -3.186 -99.200 -91.000 PHE 112 1.000 18.716 26.489 0.718 -99.200 -91.000 TYR 115 0.840 22.304 33.329 -0.486 -99.200 -91.000 PHE 122 1.000 22.182 40.954 2.919 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dj5B1 MET 1 HA 0.02 -0.07 0.22 -0.75 4.52 3.94 2dj5B1 MET 1 HB2 0.03 -0.05 -0.01 -0.04 2.15 2.08 2dj5B1 MET 1 HB3 0.02 0.01 0.05 -0.04 2.03 2.06 2dj5B1 MET 1 HG2 0.04 0.01 0.02 -0.04 2.63 2.66 2dj5B1 MET 1 HG3 0.06 -0.01 -0.13 -0.04 2.56 2.43 2dj5B1 MET 1 HE3 0.09 -0.00 -0.04 -0.04 2.10 2.11 2dj5B1 ARG 2 H 0.03 0.08 0.16 -0.55 8.46 8.18 2dj5B1 ARG 2 HA 0.04 0.13 0.68 -0.75 4.34 4.43 2dj5B1 ARG 2 HB2 0.03 -0.21 0.34 -0.04 1.90 2.01 2dj5B1 ARG 2 HB3 0.04 0.05 0.07 -0.04 1.80 1.92 2dj5B1 ARG 2 HG2 0.02 -0.01 0.06 -0.04 1.67 1.70 2dj5B1 ARG 2 HG3 0.02 0.09 0.09 -0.04 1.67 1.83 2dj5B1 ARG 2 HD2 0.03 0.02 0.05 -0.04 3.22 3.28 2dj5B1 ARG 2 HD3 0.02 0.01 0.02 -0.04 3.22 3.23 2dj5B1 ARG 3 H 0.08 0.18 0.26 -0.55 8.46 8.43 2dj5B1 ARG 3 HA 0.13 0.24 0.90 -0.75 4.34 4.86 2dj5B1 ARG 3 HB2 0.12 -0.04 0.23 -0.04 1.90 2.18 2dj5B1 ARG 3 HB3 0.39 0.05 0.03 -0.04 1.80 2.24 2dj5B1 ARG 3 HG2 0.18 -0.04 -0.14 -0.04 1.67 1.62 2dj5B1 ARG 3 HG3 0.08 0.24 -0.07 -0.04 1.67 1.89 2dj5B1 ARG 3 HD2 0.26 -0.05 -0.02 -0.04 3.22 3.37 2dj5B1 ARG 3 HD3 0.08 0.01 -0.00 -0.04 3.22 3.26 2dj5B1 GLY 4 H 0.11 0.71 0.41 -0.55 8.43 9.11 2dj5B1 GLY 4 HA2 0.11 0.14 1.02 -0.51 4.01 4.77 2dj5B1 GLY 4 HA3 0.04 0.03 0.39 -0.51 4.01 3.96 2dj5B1 LEU 5 H -0.10 0.54 0.36 -0.55 8.37 8.62 2dj5B1 LEU 5 HA -0.15 0.17 0.77 -0.75 4.35 4.39 2dj5B1 LEU 5 HB2 -1.29 0.05 -0.01 -0.04 1.64 0.35 2dj5B1 LEU 5 HB3 -0.71 0.00 0.05 -0.04 1.64 0.94 2dj5B1 LEU 5 HG -0.29 -0.04 -0.40 -0.04 1.64 0.87 2dj5B1 LEU 5 HD13 -0.26 0.03 -0.07 -0.04 0.93 0.59 2dj5B1 LEU 5 HD23 -0.48 -0.01 -0.11 -0.04 0.89 0.24 2dj5B1 VAL 6 H -0.11 0.82 0.35 -0.55 8.24 8.75 2dj5B1 VAL 6 HA -0.12 0.39 1.12 -0.75 4.13 4.76 2dj5B1 VAL 6 HB -0.10 -0.06 0.05 -0.04 2.12 1.97 2dj5B1 VAL 6 HG13 -0.12 -0.02 -0.38 -0.04 0.97 0.41 2dj5B1 VAL 6 HG23 -0.09 -0.00 -0.29 -0.04 0.95 0.53 2dj5B1 ILE 7 H -0.14 0.65 0.31 -0.55 8.25 8.53 2dj5B1 ILE 7 HA -0.11 0.19 0.85 -0.75 4.18 4.35 2dj5B1 ILE 7 HB -0.14 -0.06 0.23 -0.04 1.89 1.88 2dj5B1 ILE 7 HG12 -0.14 0.01 -0.09 -0.04 1.49 1.23 2dj5B1 ILE 7 HG13 -0.13 0.08 -0.03 -0.04 1.21 1.09 2dj5B1 ILE 7 HG23 -0.14 -0.01 -0.07 -0.04 0.93 0.66 2dj5B1 ILE 7 HD13 -0.08 0.00 -0.13 -0.04 0.88 0.63 2dj5B1 VAL 8 H -0.06 0.84 0.32 -0.55 8.24 8.79 2dj5B1 VAL 8 HA -0.14 0.22 0.88 -0.75 4.13 4.33 2dj5B1 VAL 8 HB 0.08 -0.04 -0.02 -0.04 2.12 2.10 2dj5B1 VAL 8 HG13 0.14 -0.02 -0.23 -0.04 0.97 0.82 2dj5B1 VAL 8 HG23 -0.07 0.03 -0.27 -0.04 0.95 0.60 2dj5B1 GLY 9 H -0.15 0.57 0.33 -0.55 8.43 8.64 2dj5B1 GLY 9 HA2 -0.30 0.18 0.78 -0.51 4.01 4.15 2dj5B1 GLY 9 HA3 0.10 0.03 0.42 -0.51 4.01 4.06 2dj5B1 HIS 10 H 0.14 0.26 0.09 -0.55 8.41 8.36 2dj5B1 HIS 10 HA 0.36 -0.00 -0.02 -0.75 4.63 4.21 2dj5B1 HIS 10 HB2 0.41 0.18 0.47 -0.04 3.26 4.28 2dj5B1 HIS 10 HB3 0.40 -0.04 0.13 -0.04 3.20 3.65 2dj5B1 HIS 10 HD2 -0.17 0.10 -0.03 -0.04 6.97 6.83 2dj5B1 HIS 10 HE1 0.02 0.05 -0.03 -0.04 7.75 7.75 2dj5B1 GLY 11 H -0.66 0.17 0.05 -0.55 8.43 7.45 2dj5B1 GLY 11 HA2 -0.70 0.16 0.60 -0.51 4.01 3.56 2dj5B1 GLY 11 HA3 -1.51 0.03 0.34 -0.51 4.01 2.37 2dj5B1 SER 12 H -1.20 0.01 0.03 -0.55 8.46 6.75 2dj5B1 SER 12 HA -0.15 0.07 0.28 -0.75 4.49 3.93 2dj5B1 SER 12 HB2 -0.21 0.13 -0.31 -0.04 3.95 3.53 2dj5B1 SER 12 HB3 -0.09 -0.17 0.16 -0.04 3.93 3.78 2dj5B1 GLN 13 H -0.08 0.14 0.10 -0.55 8.47 8.08 2dj5B1 GLN 13 HA -0.06 0.09 0.34 -0.75 4.36 3.98 2dj5B1 GLN 13 HB2 -0.03 0.02 0.26 -0.04 2.15 2.36 2dj5B1 GLN 13 HB3 -0.03 0.05 0.11 -0.04 2.02 2.10 2dj5B1 GLN 13 HG2 -0.04 -0.13 0.17 -0.04 2.40 2.36 2dj5B1 GLN 13 HG3 -0.02 0.04 0.09 -0.04 2.39 2.46 2dj5B1 GLN 13 HE21 -0.02 0.06 0.01 -0.04 6.97 6.98 2dj5B1 GLN 13 HE22 -0.04 -0.04 -0.02 -0.04 7.69 7.55 2dj5B1 LEU 14 H -0.05 0.67 0.28 -0.55 8.37 8.72 2dj5B1 LEU 14 HA 0.01 0.15 0.93 -0.75 4.35 4.68 2dj5B1 LEU 14 HB2 -0.01 0.15 0.08 -0.04 1.64 1.83 2dj5B1 LEU 14 HB3 0.08 -0.29 0.02 -0.04 1.64 1.41 2dj5B1 LEU 14 HG -0.08 0.09 -0.16 -0.04 1.64 1.45 2dj5B1 LEU 14 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.89 2dj5B1 LEU 14 HD23 -0.00 0.02 0.05 -0.04 0.89 0.92 2dj5B1 ASN 15 H 0.04 0.23 0.13 -0.55 8.53 8.38 2dj5B1 ASN 15 HA 0.04 0.13 0.47 -0.75 4.76 4.64 2dj5B1 ASN 15 HB2 0.04 -0.02 0.18 -0.04 2.88 3.05 2dj5B1 ASN 15 HB3 0.05 0.05 -0.01 -0.04 2.79 2.85 2dj5B1 ASN 15 HD21 0.01 0.04 0.02 -0.04 7.03 7.06 2dj5B1 ASN 15 HD22 0.02 -0.00 0.06 -0.04 7.74 7.77 2dj5B1 HIS 16 H 0.15 0.10 -0.07 -0.55 8.41 8.05 2dj5B1 HIS 16 HA 0.01 0.12 0.28 -0.75 4.63 4.29 2dj5B1 HIS 16 HB2 0.01 0.04 0.09 -0.04 3.26 3.36 2dj5B1 HIS 16 HB3 0.04 -0.02 0.07 -0.04 3.20 3.25 2dj5B1 HIS 16 HD2 0.03 0.00 -0.10 -0.04 6.97 6.86 2dj5B1 HIS 16 HE1 -0.02 0.06 -0.04 -0.04 7.75 7.71 2dj5B1 TYR 17 H 0.18 0.09 -0.21 -0.55 8.29 7.80 2dj5B1 TYR 17 HA -0.11 0.07 0.33 -0.75 4.56 4.09 2dj5B1 TYR 17 HB2 -0.03 0.02 0.10 -0.04 3.06 3.11 2dj5B1 TYR 17 HB3 -0.04 0.11 0.06 -0.04 2.98 3.07 2dj5B1 TYR 17 HD2 0.01 0.06 -0.10 -0.04 7.15 7.08 2dj5B1 TYR 17 HE2 0.08 0.02 -0.06 -0.04 6.85 6.85 2dj5B1 ARG 18 H 0.12 0.38 -0.16 -0.55 8.46 8.25 2dj5B1 ARG 18 HA 0.13 0.02 0.46 -0.75 4.34 4.19 2dj5B1 ARG 18 HB2 0.11 0.00 0.11 -0.04 1.90 2.09 2dj5B1 ARG 18 HB3 0.05 0.18 0.17 -0.04 1.80 2.16 2dj5B1 ARG 18 HG2 0.04 0.01 -0.21 -0.04 1.67 1.47 2dj5B1 ARG 18 HG3 0.13 -0.04 0.02 -0.04 1.67 1.74 2dj5B1 ARG 18 HD2 0.05 0.00 0.01 -0.04 3.22 3.24 2dj5B1 ARG 18 HD3 0.06 0.01 -0.02 -0.04 3.22 3.23 2dj5B1 GLU 19 H -0.04 0.39 -0.20 -0.55 8.60 8.20 2dj5B1 GLU 19 HA -0.06 -0.01 0.24 -0.75 4.29 3.71 2dj5B1 GLU 19 HB2 -0.09 0.05 0.22 -0.04 2.09 2.23 2dj5B1 GLU 19 HB3 -0.07 -0.03 0.01 -0.04 1.99 1.86 2dj5B1 GLU 19 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.31 2dj5B1 GLU 19 HG3 0.00 0.02 0.05 -0.04 2.34 2.37 2dj5B1 VAL 20 H -0.31 0.52 -0.22 -0.55 8.24 7.68 2dj5B1 VAL 20 HA -0.28 0.04 0.52 -0.75 4.13 3.65 2dj5B1 VAL 20 HB -0.36 0.09 0.15 -0.04 2.12 1.95 2dj5B1 VAL 20 HG13 -0.11 -0.01 -0.12 -0.04 0.97 0.69 2dj5B1 VAL 20 HG23 -0.55 0.04 -0.03 -0.04 0.95 0.37 2dj5B1 MET 21 H -0.27 0.64 0.06 -0.55 8.47 8.36 2dj5B1 MET 21 HA -0.10 -0.03 0.43 -0.75 4.52 4.07 2dj5B1 MET 21 HB2 -0.07 0.13 0.24 -0.04 2.15 2.42 2dj5B1 MET 21 HB3 -0.12 -0.03 0.07 -0.04 2.03 1.90 2dj5B1 MET 21 HG2 -0.41 -0.06 0.06 -0.04 2.63 2.18 2dj5B1 MET 21 HG3 -0.41 0.17 0.02 -0.04 2.56 2.30 2dj5B1 MET 21 HE3 -0.20 0.03 -0.09 -0.04 2.10 1.81 2dj5B1 GLU 22 H -0.09 0.71 -0.16 -0.55 8.60 8.52 2dj5B1 GLU 22 HA -0.05 -0.02 0.36 -0.75 4.29 3.83 2dj5B1 GLU 22 HB2 -0.04 0.11 0.06 -0.04 2.09 2.18 2dj5B1 GLU 22 HB3 -0.06 0.09 0.05 -0.04 1.99 2.02 2dj5B1 GLU 22 HG2 -0.02 -0.01 -0.02 -0.04 2.34 2.25 2dj5B1 GLU 22 HG3 -0.03 -0.02 -0.02 -0.04 2.34 2.22 2dj5B1 LEU 23 H -0.14 0.61 -0.04 -0.55 8.37 8.25 2dj5B1 LEU 23 HA -0.11 -0.02 0.45 -0.75 4.35 3.91 2dj5B1 LEU 23 HB2 -0.18 0.07 0.21 -0.04 1.64 1.70 2dj5B1 LEU 23 HB3 -0.38 0.18 0.24 -0.04 1.64 1.64 2dj5B1 LEU 23 HG -0.36 -0.01 -0.15 -0.04 1.64 1.07 2dj5B1 LEU 23 HD13 -0.11 -0.02 0.05 -0.04 0.93 0.81 2dj5B1 LEU 23 HD23 -0.18 -0.01 0.00 -0.04 0.89 0.66 2dj5B1 HIS 24 H -0.22 0.53 -0.19 -0.55 8.41 7.99 2dj5B1 HIS 24 HA -0.07 0.01 0.44 -0.75 4.63 4.27 2dj5B1 HIS 24 HB2 -0.12 0.14 0.13 -0.04 3.26 3.37 2dj5B1 HIS 24 HB3 -0.09 -0.05 -0.01 -0.04 3.20 3.01 2dj5B1 HIS 24 HD2 -0.16 -0.02 -0.14 -0.04 6.97 6.62 2dj5B1 HIS 24 HE1 -0.07 0.01 -0.05 -0.04 7.75 7.59 2dj5B1 ARG 25 H -0.02 0.54 -0.05 -0.55 8.46 8.38 2dj5B1 ARG 25 HA -0.03 -0.02 0.39 -0.75 4.34 3.93 2dj5B1 ARG 25 HB2 -0.05 0.01 0.04 -0.04 1.90 1.86 2dj5B1 ARG 25 HB3 -0.04 0.10 0.14 -0.04 1.80 1.96 2dj5B1 ARG 25 HG2 -0.03 -0.03 -0.12 -0.04 1.67 1.45 2dj5B1 ARG 25 HG3 -0.06 -0.09 -0.29 -0.04 1.67 1.19 2dj5B1 ARG 25 HD2 -0.03 0.22 0.06 -0.04 3.22 3.42 2dj5B1 ARG 25 HD3 -0.05 -0.17 -0.04 -0.04 3.22 2.92 2dj5B1 LYS 26 H -0.04 0.86 -0.02 -0.55 8.42 8.67 2dj5B1 LYS 26 HA -0.02 -0.02 0.34 -0.75 4.32 3.87 2dj5B1 LYS 26 HB2 -0.04 0.01 0.09 -0.04 1.87 1.89 2dj5B1 LYS 26 HB3 -0.05 0.13 0.21 -0.04 1.79 2.04 2dj5B1 LYS 26 HG2 -0.03 -0.03 -0.01 -0.04 1.46 1.35 2dj5B1 LYS 26 HG3 -0.02 0.00 -0.14 -0.04 1.46 1.26 2dj5B1 LYS 26 HD2 -0.01 -0.03 0.06 -0.04 1.69 1.67 2dj5B1 LYS 26 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.64 2dj5B1 LYS 26 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 2dj5B1 LYS 26 HE3 -0.01 0.00 0.00 -0.04 2.99 2.94 2dj5B1 ARG 27 H -0.03 0.69 -0.08 -0.55 8.46 8.49 2dj5B1 ARG 27 HA -0.01 -0.01 0.34 -0.75 4.34 3.91 2dj5B1 ARG 27 HB2 0.02 0.09 0.18 -0.04 1.90 2.15 2dj5B1 ARG 27 HB3 0.01 -0.05 -0.03 -0.04 1.80 1.69 2dj5B1 ARG 27 HG2 -0.03 -0.05 0.03 -0.04 1.67 1.58 2dj5B1 ARG 27 HG3 -0.06 0.20 0.10 -0.04 1.67 1.87 2dj5B1 ARG 27 HD2 -0.04 -0.04 -0.11 -0.04 3.22 2.99 2dj5B1 ARG 27 HD3 0.00 -0.03 -0.04 -0.04 3.22 3.12 2dj5B1 ILE 28 H 0.02 0.58 -0.18 -0.55 8.25 8.11 2dj5B1 ILE 28 HA 0.05 0.01 0.48 -0.75 4.18 3.96 2dj5B1 ILE 28 HB 0.01 0.09 0.13 -0.04 1.89 2.08 2dj5B1 ILE 28 HG12 0.03 -0.06 -0.03 -0.04 1.49 1.40 2dj5B1 ILE 28 HG13 0.03 0.13 0.06 -0.04 1.21 1.39 2dj5B1 ILE 28 HG23 0.12 -0.03 -0.12 -0.04 0.93 0.87 2dj5B1 ILE 28 HD13 -0.03 -0.03 -0.08 -0.04 0.88 0.69 2dj5B1 GLU 29 H 0.01 0.89 0.04 -0.55 8.60 9.00 2dj5B1 GLU 29 HA 0.04 -0.03 0.45 -0.75 4.29 4.00 2dj5B1 GLU 29 HB2 0.00 0.11 0.12 -0.04 2.09 2.28 2dj5B1 GLU 29 HB3 0.01 0.05 0.14 -0.04 1.99 2.14 2dj5B1 GLU 29 HG2 0.01 -0.01 -0.01 -0.04 2.34 2.28 2dj5B1 GLU 29 HG3 0.02 -0.00 0.08 -0.04 2.34 2.40 2dj5B1 GLU 30 H 0.01 0.74 -0.08 -0.55 8.60 8.72 2dj5B1 GLU 30 HA 0.01 0.01 0.35 -0.75 4.29 3.91 2dj5B1 GLU 30 HB2 0.00 0.10 0.07 -0.04 2.09 2.22 2dj5B1 GLU 30 HB3 0.00 -0.07 0.09 -0.04 1.99 1.97 2dj5B1 GLU 30 HG2 -0.00 -0.07 0.03 -0.04 2.34 2.25 2dj5B1 GLU 30 HG3 -0.00 0.16 0.11 -0.04 2.34 2.57 2dj5B1 SER 31 H 0.03 0.27 -0.61 -0.55 8.46 7.60 2dj5B1 SER 31 HA 0.00 0.03 0.41 -0.75 4.49 4.18 2dj5B1 SER 31 HB2 0.01 -0.08 0.08 -0.04 3.95 3.92 2dj5B1 SER 31 HB3 0.02 0.16 0.17 -0.04 3.93 4.24 2dj5B1 GLY 32 H 0.04 0.42 -0.06 -0.55 8.43 8.28 2dj5B1 GLY 32 HA2 0.03 0.13 0.32 -0.51 4.01 3.98 2dj5B1 GLY 32 HA3 0.01 0.05 0.29 -0.51 4.01 3.84 2dj5B1 ALA 33 H 0.05 0.12 -0.16 -0.55 8.40 7.86 2dj5B1 ALA 33 HA -0.13 0.09 0.41 -0.75 4.34 3.95 2dj5B1 ALA 33 HB3 -0.04 -0.02 0.00 -0.04 1.41 1.31 2dj5B1 PHE 34 H 0.13 0.15 -0.29 -0.55 8.34 7.79 2dj5B1 PHE 34 HA 0.03 0.17 0.81 -0.75 4.62 4.88 2dj5B1 PHE 34 HB2 0.01 -0.06 -0.19 -0.04 3.15 2.87 2dj5B1 PHE 34 HB3 0.03 0.03 -0.10 -0.04 3.06 2.98 2dj5B1 PHE 34 HD2 0.05 -0.02 -0.30 -0.04 7.28 6.96 2dj5B1 PHE 34 HE2 0.04 -0.02 -0.10 -0.04 7.38 7.25 2dj5B1 PHE 34 HZ -0.14 -0.05 -0.08 -0.04 7.32 7.01 2dj5B1 ASP 35 H 0.20 0.57 0.34 -0.55 8.40 8.95 2dj5B1 ASP 35 HA 0.07 0.12 0.61 -0.75 4.63 4.67 2dj5B1 ASP 35 HB2 0.09 0.04 0.09 -0.04 2.71 2.89 2dj5B1 ASP 35 HB3 0.05 -0.02 0.09 -0.04 2.70 2.78 2dj5B1 GLU 36 H 0.14 0.27 0.10 -0.55 8.60 8.56 2dj5B1 GLU 36 HA 0.05 0.13 0.49 -0.75 4.29 4.20 2dj5B1 GLU 36 HB2 0.04 0.08 -0.30 -0.04 2.09 1.86 2dj5B1 GLU 36 HB3 0.02 -0.09 -0.04 -0.04 1.99 1.84 2dj5B1 GLU 36 HG2 0.00 -0.01 -0.11 -0.04 2.34 2.19 2dj5B1 GLU 36 HG3 0.02 0.05 0.11 -0.04 2.34 2.47 2dj5B1 VAL 37 H 0.00 0.23 0.12 -0.55 8.24 8.05 2dj5B1 VAL 37 HA -0.09 0.31 1.14 -0.75 4.13 4.74 2dj5B1 VAL 37 HB -0.03 -0.00 0.08 -0.04 2.12 2.12 2dj5B1 VAL 37 HG13 -0.12 -0.00 -0.09 -0.04 0.97 0.72 2dj5B1 VAL 37 HG23 0.00 0.01 -0.29 -0.04 0.95 0.63 2dj5B1 LYS 38 H -0.09 0.65 0.37 -0.55 8.42 8.80 2dj5B1 LYS 38 HA -0.06 0.14 0.94 -0.75 4.32 4.59 2dj5B1 LYS 38 HB2 -0.07 0.01 0.02 -0.04 1.87 1.80 2dj5B1 LYS 38 HB3 -0.07 0.06 -0.04 -0.04 1.79 1.70 2dj5B1 LYS 38 HG2 -0.03 0.01 -0.01 -0.04 1.46 1.39 2dj5B1 LYS 38 HG3 -0.03 -0.06 -0.32 -0.04 1.46 1.02 2dj5B1 LYS 38 HD2 -0.02 0.03 -0.14 -0.04 1.69 1.52 2dj5B1 LYS 38 HD3 -0.03 -0.11 -0.05 -0.04 1.68 1.45 2dj5B1 LYS 38 HE2 -0.00 0.08 -0.16 -0.04 2.99 2.87 2dj5B1 LYS 38 HE3 -0.01 -0.07 -0.03 -0.04 2.99 2.83 2dj5B1 ILE 39 H -0.09 0.16 0.20 -0.55 8.25 7.97 2dj5B1 ILE 39 HA -0.18 0.21 1.05 -0.75 4.18 4.50 2dj5B1 ILE 39 HB -0.29 0.05 0.15 -0.04 1.89 1.76 2dj5B1 ILE 39 HG12 -0.07 -0.03 0.09 -0.04 1.49 1.45 2dj5B1 ILE 39 HG13 -0.15 0.05 -0.12 -0.04 1.21 0.94 2dj5B1 ILE 39 HG23 -0.11 -0.02 -0.08 -0.04 0.93 0.68 2dj5B1 ILE 39 HD13 0.00 -0.02 -0.04 -0.04 0.88 0.78 2dj5B1 ALA 40 H -0.35 0.53 0.28 -0.55 8.40 8.31 2dj5B1 ALA 40 HA -0.34 0.22 0.51 -0.75 4.34 3.98 2dj5B1 ALA 40 HB3 -0.12 -0.02 -0.22 -0.04 1.41 1.00 2dj5B1 PHE 41 H 0.01 0.46 0.27 -0.55 8.34 8.52 2dj5B1 PHE 41 HA 0.11 0.23 1.05 -0.75 4.62 5.26 2dj5B1 PHE 41 HB2 0.03 0.04 -0.14 -0.04 3.15 3.03 2dj5B1 PHE 41 HB3 0.09 -0.06 -0.02 -0.04 3.06 3.03 2dj5B1 PHE 41 HD2 0.17 0.02 -0.45 -0.04 7.28 6.97 2dj5B1 PHE 41 HE2 0.16 0.01 -0.14 -0.04 7.38 7.37 2dj5B1 PHE 41 HZ 0.08 -0.02 -0.08 -0.04 7.32 7.25 2dj5B1 ALA 42 H 0.31 0.35 0.19 -0.55 8.40 8.71 2dj5B1 ALA 42 HA 0.02 0.21 0.66 -0.75 4.34 4.47 2dj5B1 ALA 42 HB3 0.12 -0.02 0.11 -0.04 1.41 1.57 2dj5B1 ALA 43 H -0.21 0.05 0.14 -0.55 8.40 7.83 2dj5B1 ALA 43 HA -0.25 0.02 0.35 -0.75 4.34 3.71 2dj5B1 ALA 43 HB3 -0.73 -0.03 0.08 -0.04 1.41 0.69 2dj5B1 ARG 44 H -0.44 -0.04 0.16 -0.55 8.46 7.59 2dj5B1 ARG 44 HA -0.10 0.01 0.39 -0.75 4.34 3.88 2dj5B1 ARG 44 HB2 -0.53 -0.02 -0.00 -0.04 1.90 1.30 2dj5B1 ARG 44 HB3 -0.09 0.07 -0.08 -0.04 1.80 1.67 2dj5B1 ARG 44 HG2 0.30 -0.08 0.02 -0.04 1.67 1.87 2dj5B1 ARG 44 HG3 0.11 0.01 0.01 -0.04 1.67 1.75 2dj5B1 ARG 44 HD2 0.06 0.01 -0.00 -0.04 3.22 3.26 2dj5B1 ARG 44 HD3 -0.02 0.06 0.03 -0.04 3.22 3.25 2dj5B1 LYS 45 H -0.05 0.09 0.13 -0.55 8.42 8.04 2dj5B1 LYS 45 HA -0.03 0.27 1.05 -0.75 4.32 4.85 2dj5B1 LYS 45 HB2 -0.02 0.01 0.12 -0.04 1.87 1.94 2dj5B1 LYS 45 HB3 -0.01 -0.04 0.19 -0.04 1.79 1.88 2dj5B1 LYS 45 HG2 -0.00 0.05 0.08 -0.04 1.46 1.55 2dj5B1 LYS 45 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.42 2dj5B1 LYS 45 HD2 0.00 -0.05 -0.22 -0.04 1.69 1.38 2dj5B1 LYS 45 HD3 0.01 0.07 -0.32 -0.04 1.68 1.40 2dj5B1 LYS 45 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.89 2dj5B1 LYS 45 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 2dj5B1 ARG 46 H 0.00 0.52 0.02 -0.55 8.46 8.44 2dj5B1 ARG 46 HA -0.00 0.11 0.50 -0.75 4.34 4.20 2dj5B1 ARG 46 HB2 -0.07 0.03 -0.18 -0.04 1.90 1.64 2dj5B1 ARG 46 HB3 -0.10 0.00 0.00 -0.04 1.80 1.66 2dj5B1 ARG 46 HG2 -0.03 0.12 -0.02 -0.04 1.67 1.70 2dj5B1 ARG 46 HG3 -0.05 -0.11 -0.69 -0.04 1.67 0.77 2dj5B1 ARG 46 HD2 0.07 -0.05 -0.08 -0.04 3.22 3.12 2dj5B1 ARG 46 HD3 0.15 -0.07 -0.12 -0.04 3.22 3.14 2dj5B1 ARG 47 H 0.05 0.20 0.09 -0.55 8.46 8.25 2dj5B1 ARG 47 HA 0.11 0.01 0.78 -0.75 4.34 4.49 2dj5B1 ARG 47 HB2 0.06 0.04 0.04 -0.04 1.90 1.99 2dj5B1 ARG 47 HB3 0.06 0.03 0.05 -0.04 1.80 1.90 2dj5B1 ARG 47 HG2 0.03 -0.12 -0.25 -0.04 1.67 1.30 2dj5B1 ARG 47 HG3 0.03 0.05 -0.06 -0.04 1.67 1.64 2dj5B1 ARG 47 HD2 0.04 0.01 -0.19 -0.04 3.22 3.04 2dj5B1 ARG 47 HD3 0.02 0.03 -0.14 -0.04 3.22 3.09 2dj5B1 PRO 48 HA 0.07 -0.04 0.48 -0.51 4.44 4.43 2dj5B1 PRO 48 HB2 -0.00 0.10 0.07 -0.04 2.28 2.41 2dj5B1 PRO 48 HB3 0.03 0.00 0.10 -0.04 2.02 2.11 2dj5B1 PRO 48 HG2 -0.02 0.32 0.25 -0.04 2.03 2.54 2dj5B1 PRO 48 HG3 0.03 0.01 0.10 -0.04 2.03 2.14 2dj5B1 PRO 48 HD2 0.11 0.02 0.20 -0.04 3.68 3.97 2dj5B1 PRO 48 HD3 0.14 0.13 0.39 -0.04 3.65 4.26 2dj5B1 MET 49 H 0.05 0.06 0.26 -0.55 8.47 8.29 2dj5B1 MET 49 HA 0.05 0.35 0.84 -0.75 4.52 5.01 2dj5B1 MET 49 HB2 0.01 -0.14 0.18 -0.04 2.15 2.17 2dj5B1 MET 49 HB3 -0.01 0.06 0.26 -0.04 2.03 2.29 2dj5B1 MET 49 HG2 0.01 0.00 0.18 -0.04 2.63 2.78 2dj5B1 MET 49 HG3 0.04 0.00 0.26 -0.04 2.56 2.83 2dj5B1 MET 49 HE3 0.01 0.00 0.05 -0.04 2.10 2.11 2dj5B1 PRO 50 HA -0.09 0.08 0.36 -0.51 4.44 4.28 2dj5B1 PRO 50 HB2 -0.18 0.13 -0.13 -0.04 2.28 2.06 2dj5B1 PRO 50 HB3 -0.13 0.01 -0.07 -0.04 2.02 1.79 2dj5B1 PRO 50 HG2 -0.07 0.05 -0.06 -0.04 2.03 1.91 2dj5B1 PRO 50 HG3 -0.05 -0.02 -0.16 -0.04 2.03 1.75 2dj5B1 PRO 50 HD2 -0.07 0.11 0.20 -0.04 3.68 3.89 2dj5B1 PRO 50 HD3 -0.02 0.42 0.33 -0.04 3.65 4.35 2dj5B1 ASP 51 H -0.11 0.18 -0.09 -0.55 8.40 7.83 2dj5B1 ASP 51 HA -0.37 0.13 0.49 -0.75 4.63 4.13 2dj5B1 ASP 51 HB2 0.24 0.02 0.08 -0.04 2.71 3.02 2dj5B1 ASP 51 HB3 -0.12 0.32 0.19 -0.04 2.70 3.05 2dj5B1 GLU 52 H -0.00 0.08 -0.37 -0.55 8.60 7.76 2dj5B1 GLU 52 HA 0.05 0.08 0.33 -0.75 4.29 3.99 2dj5B1 GLU 52 HB2 0.01 0.14 0.11 -0.04 2.09 2.32 2dj5B1 GLU 52 HB3 0.02 0.03 -0.05 -0.04 1.99 1.95 2dj5B1 GLU 52 HG2 0.03 0.04 0.02 -0.04 2.34 2.38 2dj5B1 GLU 52 HG3 0.04 -0.01 -0.02 -0.04 2.34 2.31 2dj5B1 ALA 53 H -0.03 0.27 -0.19 -0.55 8.40 7.90 2dj5B1 ALA 53 HA -0.02 0.03 0.25 -0.75 4.34 3.84 2dj5B1 ALA 53 HB3 -0.07 0.02 -0.07 -0.04 1.41 1.25 2dj5B1 ILE 54 H -0.05 0.46 -0.25 -0.55 8.25 7.85 2dj5B1 ILE 54 HA -0.01 -0.01 0.33 -0.75 4.18 3.73 2dj5B1 ILE 54 HB -0.07 0.09 0.09 -0.04 1.89 1.96 2dj5B1 ILE 54 HG12 -0.07 -0.03 -0.11 -0.04 1.49 1.23 2dj5B1 ILE 54 HG13 -0.11 -0.07 -0.09 -0.04 1.21 0.89 2dj5B1 ILE 54 HG23 0.19 0.01 -0.21 -0.04 0.93 0.87 2dj5B1 ILE 54 HD13 -0.29 -0.01 -0.15 -0.04 0.88 0.38 2dj5B1 ARG 55 H 0.11 0.43 -0.16 -0.55 8.46 8.28 2dj5B1 ARG 55 HA 0.09 0.05 0.35 -0.75 4.34 4.07 2dj5B1 ARG 55 HB2 0.14 0.14 0.14 -0.04 1.90 2.28 2dj5B1 ARG 55 HB3 0.06 0.00 0.07 -0.04 1.80 1.89 2dj5B1 ARG 55 HG2 0.04 -0.01 -0.03 -0.04 1.67 1.62 2dj5B1 ARG 55 HG3 0.05 0.02 0.05 -0.04 1.67 1.75 2dj5B1 ARG 55 HD2 0.05 -0.04 -0.04 -0.04 3.22 3.15 2dj5B1 ARG 55 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.14 2dj5B1 GLU 56 H 0.03 0.40 -0.23 -0.55 8.60 8.25 2dj5B1 GLU 56 HA 0.02 0.02 0.47 -0.75 4.29 4.05 2dj5B1 GLU 56 HB2 0.01 0.09 -0.01 -0.04 2.09 2.13 2dj5B1 GLU 56 HB3 0.01 -0.09 0.10 -0.04 1.99 1.97 2dj5B1 GLU 56 HG2 0.02 -0.06 -0.00 -0.04 2.34 2.25 2dj5B1 GLU 56 HG3 0.02 0.13 0.02 -0.04 2.34 2.48 2dj5B1 MET 57 H 0.02 0.61 -0.39 -0.55 8.47 8.17 2dj5B1 MET 57 HA 0.01 0.03 0.82 -0.75 4.52 4.63 2dj5B1 MET 57 HB2 0.01 0.14 0.10 -0.04 2.15 2.36 2dj5B1 MET 57 HB3 0.01 -0.15 -0.03 -0.04 2.03 1.81 2dj5B1 MET 57 HG2 -0.00 -0.07 -0.13 -0.04 2.63 2.38 2dj5B1 MET 57 HG3 -0.00 0.35 -0.07 -0.04 2.56 2.79 2dj5B1 MET 57 HE3 -0.02 -0.05 -0.08 -0.04 2.10 1.91 2dj5B1 ASN 58 H 0.02 0.10 0.05 -0.55 8.53 8.15 2dj5B1 ASN 58 HA 0.02 0.29 0.74 -0.75 4.76 5.05 2dj5B1 ASN 58 HB2 0.01 -0.03 0.09 -0.04 2.88 2.92 2dj5B1 ASN 58 HB3 0.01 -0.04 0.20 -0.04 2.79 2.92 2dj5B1 ASN 58 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.96 2dj5B1 ASN 58 HD22 0.01 -0.04 0.03 -0.04 7.74 7.70 2dj5B1 CYS 59 H 0.02 0.20 -0.49 -0.55 8.50 7.68 2dj5B1 CYS 59 HA 0.03 0.01 0.45 -0.75 4.58 4.32 2dj5B1 CYS 59 HB2 0.02 0.01 -0.14 -0.04 2.97 2.82 2dj5B1 CYS 59 HB3 0.03 0.27 -0.07 -0.04 2.97 3.16 2dj5B1 ASP 60 H 0.02 0.12 0.31 -0.55 8.40 8.30 2dj5B1 ASP 60 HA 0.01 0.11 0.74 -0.75 4.63 4.73 2dj5B1 ASP 60 HB2 0.02 -0.01 0.23 -0.04 2.71 2.91 2dj5B1 ASP 60 HB3 0.01 0.00 0.08 -0.04 2.70 2.75 2dj5B1 ILE 61 H -0.00 0.41 0.20 -0.55 8.25 8.30 2dj5B1 ILE 61 HA -0.08 0.34 0.90 -0.75 4.18 4.59 2dj5B1 ILE 61 HB -0.06 -0.02 -0.07 -0.04 1.89 1.70 2dj5B1 ILE 61 HG12 -0.73 -0.04 -0.20 -0.04 1.49 0.48 2dj5B1 ILE 61 HG13 -0.21 0.06 -0.11 -0.04 1.21 0.90 2dj5B1 ILE 61 HG23 -0.02 -0.01 -0.08 -0.04 0.93 0.77 2dj5B1 ILE 61 HD13 -0.07 -0.01 -0.11 -0.04 0.88 0.65 2dj5B1 ILE 62 H -0.18 0.44 0.18 -0.55 8.25 8.15 2dj5B1 ILE 62 HA -0.10 0.12 0.76 -0.75 4.18 4.21 2dj5B1 ILE 62 HB -0.07 0.03 0.01 -0.04 1.89 1.81 2dj5B1 ILE 62 HG12 -0.02 -0.08 -0.09 -0.04 1.49 1.27 2dj5B1 ILE 62 HG13 -0.02 0.07 -0.54 -0.04 1.21 0.68 2dj5B1 ILE 62 HG23 -0.07 -0.03 -0.36 -0.04 0.93 0.43 2dj5B1 ILE 62 HD13 -0.00 0.00 -0.12 -0.04 0.88 0.72 2dj5B1 TYR 63 H 0.03 0.49 0.06 -0.55 8.29 8.32 2dj5B1 TYR 63 HA -0.01 0.22 0.87 -0.75 4.56 4.89 2dj5B1 TYR 63 HB2 -0.07 0.02 0.24 -0.04 3.06 3.22 2dj5B1 TYR 63 HB3 -0.01 -0.01 0.01 -0.04 2.98 2.93 2dj5B1 TYR 63 HD2 0.16 0.13 0.01 -0.04 7.15 7.41 2dj5B1 TYR 63 HE2 0.11 0.00 -0.07 -0.04 6.85 6.85 2dj5B1 VAL 64 H -0.00 0.86 0.39 -0.55 8.24 8.94 2dj5B1 VAL 64 HA -0.06 0.17 1.09 -0.75 4.13 4.58 2dj5B1 VAL 64 HB -0.11 -0.02 0.14 -0.04 2.12 2.09 2dj5B1 VAL 64 HG13 -0.09 -0.01 -0.18 -0.04 0.97 0.64 2dj5B1 VAL 64 HG23 -0.17 0.02 -0.19 -0.04 0.95 0.57 2dj5B1 VAL 65 H -0.06 0.90 0.35 -0.55 8.24 8.89 2dj5B1 VAL 65 HA 0.00 0.25 0.85 -0.75 4.13 4.47 2dj5B1 VAL 65 HB -0.08 -0.03 0.08 -0.04 2.12 2.05 2dj5B1 VAL 65 HG13 -0.05 0.00 -0.17 -0.04 0.97 0.72 2dj5B1 VAL 65 HG23 -0.03 0.00 -0.21 -0.04 0.95 0.67 2dj5B1 PRO 66 HA 0.20 0.17 0.74 -0.51 4.44 5.04 2dj5B1 PRO 66 HB2 0.27 -0.14 0.10 -0.04 2.28 2.47 2dj5B1 PRO 66 HB3 0.29 -0.01 -0.00 -0.04 2.02 2.26 2dj5B1 PRO 66 HG2 0.03 0.06 -0.11 -0.04 2.03 1.98 2dj5B1 PRO 66 HG3 0.05 0.08 -0.06 -0.04 2.03 2.06 2dj5B1 PRO 66 HD2 0.02 0.20 -0.18 -0.04 3.68 3.69 2dj5B1 PRO 66 HD3 0.03 0.36 0.10 -0.04 3.65 4.09 2dj5B1 LEU 67 H -0.12 1.10 0.37 -0.55 8.37 9.17 2dj5B1 LEU 67 HA -0.14 0.02 0.45 -0.75 4.35 3.93 2dj5B1 LEU 67 HB2 -0.19 0.05 0.04 -0.04 1.64 1.49 2dj5B1 LEU 67 HB3 -0.32 -0.07 0.25 -0.04 1.64 1.45 2dj5B1 LEU 67 HG -0.22 -0.06 0.01 -0.04 1.64 1.32 2dj5B1 LEU 67 HD13 -0.19 0.01 -0.06 -0.04 0.93 0.64 2dj5B1 LEU 67 HD23 -0.21 0.00 -0.04 -0.04 0.89 0.60 2dj5B1 PHE 68 H 0.03 0.46 0.40 -0.55 8.34 8.67 2dj5B1 PHE 68 HA -0.00 0.13 0.90 -0.75 4.62 4.88 2dj5B1 PHE 68 HB2 -0.06 0.09 -0.08 -0.04 3.15 3.06 2dj5B1 PHE 68 HB3 -0.05 -0.01 0.01 -0.04 3.06 2.97 2dj5B1 PHE 68 HD2 -0.01 -0.06 -0.15 -0.04 7.28 7.02 2dj5B1 PHE 68 HE2 0.02 0.05 -0.15 -0.04 7.38 7.27 2dj5B1 PHE 68 HZ 0.24 -0.01 -0.36 -0.04 7.32 7.15 2dj5B1 ILE 69 H 0.14 0.14 0.19 -0.55 8.25 8.17 2dj5B1 ILE 69 HA 0.01 0.09 0.78 -0.75 4.18 4.30 2dj5B1 ILE 69 HB 0.05 -0.03 0.14 -0.04 1.89 2.00 2dj5B1 ILE 69 HG12 0.03 -0.04 0.01 -0.04 1.49 1.45 2dj5B1 ILE 69 HG13 0.02 0.06 0.01 -0.04 1.21 1.26 2dj5B1 ILE 69 HG23 0.01 0.02 -0.07 -0.04 0.93 0.86 2dj5B1 ILE 69 HD13 0.00 0.03 -0.09 -0.04 0.88 0.78 2dj5B1 SER 70 H 0.07 0.04 0.10 -0.55 8.46 8.13 2dj5B1 SER 70 HA -0.02 0.28 0.91 -0.75 4.49 4.91 2dj5B1 SER 70 HB2 0.03 0.04 -0.03 -0.04 3.95 3.96 2dj5B1 SER 70 HB3 0.02 0.08 -0.08 -0.04 3.93 3.92 2dj5B1 TYR 71 H 0.10 0.22 0.06 -0.55 8.29 8.12 2dj5B1 TYR 71 HA -0.03 0.16 0.66 -0.75 4.56 4.59 2dj5B1 TYR 71 HB2 -0.00 -0.00 0.18 -0.04 3.06 3.19 2dj5B1 TYR 71 HB3 -0.01 0.02 0.19 -0.04 2.98 3.13 2dj5B1 TYR 71 HD2 -0.01 0.02 -0.00 -0.04 7.15 7.11 2dj5B1 TYR 71 HE2 0.01 0.14 0.03 -0.04 6.85 6.99 2dj5B1 GLY 72 H -0.04 0.36 -0.37 -0.55 8.43 7.84 2dj5B1 GLY 72 HA2 0.03 0.21 0.64 -0.51 4.01 4.37 2dj5B1 GLY 72 HA3 -0.02 0.03 0.28 -0.51 4.01 3.78 2dj5B1 LEU 73 H 0.04 0.23 0.14 -0.55 8.37 8.23 2dj5B1 LEU 73 HA 0.02 0.11 0.25 -0.75 4.35 3.98 2dj5B1 LEU 73 HB2 0.09 -0.01 0.07 -0.04 1.64 1.75 2dj5B1 LEU 73 HB3 0.01 0.05 0.07 -0.04 1.64 1.73 2dj5B1 LEU 73 HG 0.04 -0.08 0.17 -0.04 1.64 1.73 2dj5B1 LEU 73 HD13 0.04 0.02 0.04 -0.04 0.93 0.99 2dj5B1 LEU 73 HD23 0.01 0.03 0.03 -0.04 0.89 0.92 2dj5B1 HIS 74 H 0.21 0.10 -0.27 -0.55 8.41 7.91 2dj5B1 HIS 74 HA -0.10 -0.02 0.49 -0.75 4.63 4.24 2dj5B1 HIS 74 HB2 -0.45 -0.00 0.03 -0.04 3.26 2.80 2dj5B1 HIS 74 HB3 -0.47 0.07 -0.04 -0.04 3.20 2.71 2dj5B1 HIS 74 HD2 0.22 0.02 -0.04 -0.04 6.97 7.14 2dj5B1 HIS 74 HE1 0.04 0.06 0.00 -0.04 7.75 7.81 2dj5B1 VAL 75 H -0.12 0.57 -0.18 -0.55 8.24 7.96 2dj5B1 VAL 75 HA -0.10 0.11 0.51 -0.75 4.13 3.90 2dj5B1 VAL 75 HB -0.03 0.00 0.12 -0.04 2.12 2.17 2dj5B1 VAL 75 HG13 0.01 0.04 -0.08 -0.04 0.97 0.89 2dj5B1 VAL 75 HG23 -0.50 -0.02 -0.02 -0.04 0.95 0.37 2dj5B1 THR 76 H 0.03 0.21 -0.11 -0.55 8.28 7.87 2dj5B1 THR 76 HA 0.06 0.44 0.62 -0.75 4.39 4.75 2dj5B1 THR 76 HB 0.00 -0.08 0.05 -0.04 4.32 4.25 2dj5B1 THR 76 HG23 0.06 0.03 -0.24 -0.04 1.22 1.03 2dj5B1 GLU 77 H -0.01 0.29 -0.38 -0.55 8.60 7.96 2dj5B1 GLU 77 HA -0.00 0.21 0.88 -0.75 4.29 4.63 2dj5B1 GLU 77 HB2 -0.00 -0.15 -0.00 -0.04 2.09 1.90 2dj5B1 GLU 77 HB3 -0.03 -0.20 0.18 -0.04 1.99 1.91 2dj5B1 GLU 77 HG2 -0.02 0.00 -0.06 -0.04 2.34 2.23 2dj5B1 GLU 77 HG3 -0.01 0.07 0.01 -0.04 2.34 2.38 2dj5B1 ASP 78 H -0.07 0.20 0.09 -0.55 8.40 8.07 2dj5B1 ASP 78 HA -0.06 0.04 0.36 -0.75 4.63 4.22 2dj5B1 ASP 78 HB2 -0.16 0.05 0.29 -0.04 2.71 2.85 2dj5B1 ASP 78 HB3 -0.14 0.06 0.14 -0.04 2.70 2.71 2dj5B1 LEU 79 H -0.05 0.41 -0.08 -0.55 8.37 8.10 2dj5B1 LEU 79 HA -0.06 -0.05 0.15 -0.75 4.35 3.64 2dj5B1 LEU 79 HB2 -0.02 -0.11 0.10 -0.04 1.64 1.57 2dj5B1 LEU 79 HB3 -0.03 0.17 0.16 -0.04 1.64 1.90 2dj5B1 LEU 79 HG -0.10 0.03 -0.33 -0.04 1.64 1.20 2dj5B1 LEU 79 HD13 -0.05 -0.04 -0.12 -0.04 0.93 0.69 2dj5B1 LEU 79 HD23 -0.02 0.01 -0.10 -0.04 0.89 0.74 2dj5B1 PRO 80 HA 0.01 -0.01 0.31 -0.51 4.44 4.23 2dj5B1 PRO 80 HB2 0.10 0.32 -0.35 -0.04 2.28 2.31 2dj5B1 PRO 80 HB3 0.11 0.04 -0.10 -0.04 2.02 2.03 2dj5B1 PRO 80 HG2 0.03 0.07 -0.25 -0.04 2.03 1.83 2dj5B1 PRO 80 HG3 0.04 0.12 -0.12 -0.04 2.03 2.03 2dj5B1 PRO 80 HD2 -0.01 -0.22 -0.60 -0.04 3.68 2.81 2dj5B1 PRO 80 HD3 0.00 0.27 -0.00 -0.04 3.65 3.87 2dj5B1 ASP 81 H 0.00 0.51 -0.40 -0.55 8.40 7.97 2dj5B1 ASP 81 HA 0.04 0.02 0.48 -0.75 4.63 4.42 2dj5B1 ASP 81 HB2 -0.02 0.18 0.20 -0.04 2.71 3.03 2dj5B1 ASP 81 HB3 0.00 -0.09 -0.01 -0.04 2.70 2.57 2dj5B1 LEU 82 H -0.03 0.70 0.06 -0.55 8.37 8.56 2dj5B1 LEU 82 HA -0.01 -0.01 0.30 -0.75 4.35 3.87 2dj5B1 LEU 82 HB2 -0.07 0.15 0.13 -0.04 1.64 1.81 2dj5B1 LEU 82 HB3 -0.08 -0.16 0.18 -0.04 1.64 1.54 2dj5B1 LEU 82 HG -0.03 -0.06 0.07 -0.04 1.64 1.58 2dj5B1 LEU 82 HD13 -0.04 0.08 0.03 -0.04 0.93 0.96 2dj5B1 LEU 82 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.73 2dj5B1 LEU 83 H 0.00 0.20 -0.87 -0.55 8.37 7.16 2dj5B1 LEU 83 HA -0.19 0.07 0.59 -0.75 4.35 4.06 2dj5B1 LEU 83 HB2 -0.23 0.04 -0.15 -0.04 1.64 1.26 2dj5B1 LEU 83 HB3 -0.38 -0.04 0.03 -0.04 1.64 1.21 2dj5B1 LEU 83 HG -0.30 -0.03 -0.62 -0.04 1.64 0.65 2dj5B1 LEU 83 HD13 -0.47 -0.01 -0.22 -0.04 0.93 0.18 2dj5B1 LEU 83 HD23 -0.74 -0.01 -0.17 -0.04 0.89 -0.07 2dj5B1 GLY 84 H 0.11 0.44 0.14 -0.55 8.43 8.58 2dj5B1 GLY 84 HA2 0.11 -0.01 0.39 -0.51 4.01 3.99 2dj5B1 GLY 84 HA3 0.18 -0.03 0.45 -0.51 4.01 4.10 2dj5B1 PHE 85 H 0.27 0.85 0.11 -0.55 8.34 9.02 2dj5B1 PHE 85 HA 0.02 0.14 0.77 -0.75 4.62 4.79 2dj5B1 PHE 85 HB2 -0.01 -0.06 0.01 -0.04 3.15 3.05 2dj5B1 PHE 85 HB3 0.00 0.11 -0.10 -0.04 3.06 3.03 2dj5B1 PHE 85 HD2 0.02 0.09 -0.41 -0.04 7.28 6.94 2dj5B1 PHE 85 HE2 0.06 0.01 -0.33 -0.04 7.38 7.08 2dj5B1 PHE 85 HZ 0.03 -0.06 -0.36 -0.04 7.32 6.88 2dj5B1 PRO 86 HA 0.02 -0.05 0.34 -0.51 4.44 4.24 2dj5B1 PRO 86 HB2 0.01 0.17 -0.06 -0.04 2.28 2.37 2dj5B1 PRO 86 HB3 -0.01 -0.04 0.10 -0.04 2.02 2.02 2dj5B1 PRO 86 HG2 0.04 0.05 0.02 -0.04 2.03 2.10 2dj5B1 PRO 86 HG3 -0.05 0.01 0.06 -0.04 2.03 2.01 2dj5B1 PRO 86 HD2 -0.19 0.05 0.15 -0.04 3.68 3.65 2dj5B1 PRO 86 HD3 -0.17 0.13 0.15 -0.04 3.65 3.72 2dj5B1 ARG 87 H 0.02 -0.02 0.16 -0.55 8.46 8.06 2dj5B1 ARG 87 HA 0.03 0.22 0.70 -0.75 4.34 4.54 2dj5B1 ARG 87 HB2 0.00 -0.11 0.12 -0.04 1.90 1.87 2dj5B1 ARG 87 HB3 0.00 0.06 0.22 -0.04 1.80 2.04 2dj5B1 ARG 87 HG2 0.02 0.10 0.12 -0.04 1.67 1.86 2dj5B1 ARG 87 HG3 0.02 -0.02 0.05 -0.04 1.67 1.68 2dj5B1 ARG 87 HD2 0.00 -0.03 0.03 -0.04 3.22 3.18 2dj5B1 ARG 87 HD3 0.00 -0.04 0.05 -0.04 3.22 3.19 2dj5B1 GLY 88 H 0.01 0.39 0.34 -0.55 8.43 8.62 2dj5B1 GLY 88 HA2 -0.05 -0.11 0.29 -0.51 4.01 3.63 2dj5B1 GLY 88 HA3 -0.04 0.18 0.74 -0.51 4.01 4.38 2dj5B1 ARG 89 H -0.18 0.05 0.15 -0.55 8.46 7.93 2dj5B1 ARG 89 HA -0.71 0.06 0.61 -0.75 4.34 3.55 2dj5B1 ARG 89 HB2 -0.31 0.03 -0.00 -0.04 1.90 1.58 2dj5B1 ARG 89 HB3 -1.00 -0.06 0.12 -0.04 1.80 0.83 2dj5B1 ARG 89 HG2 -0.25 -0.05 0.11 -0.04 1.67 1.43 2dj5B1 ARG 89 HG3 -0.26 0.01 0.05 -0.04 1.67 1.43 2dj5B1 ARG 89 HD2 -1.21 -0.02 0.06 -0.04 3.22 2.01 2dj5B1 ARG 89 HD3 -0.40 -0.00 -0.03 -0.04 3.22 2.75 2dj5B1 GLY 90 H -0.00 0.01 0.09 -0.55 8.43 7.98 2dj5B1 GLY 90 HA2 0.09 -0.11 0.30 -0.51 4.01 3.78 2dj5B1 GLY 90 HA3 0.01 0.19 0.35 -0.51 4.01 4.04 2dj5B1 ILE 91 H 0.08 -0.00 0.12 -0.55 8.25 7.89 2dj5B1 ILE 91 HA 0.10 0.29 0.53 -0.75 4.18 4.34 2dj5B1 ILE 91 HB 0.07 -0.04 0.07 -0.04 1.89 1.95 2dj5B1 ILE 91 HG12 0.09 -0.06 0.05 -0.04 1.49 1.52 2dj5B1 ILE 91 HG13 0.07 -0.04 0.09 -0.04 1.21 1.29 2dj5B1 ILE 91 HG23 0.10 0.01 -0.17 -0.04 0.93 0.83 2dj5B1 ILE 91 HD13 0.07 0.00 0.01 -0.04 0.88 0.92 2dj5B1 LYS 92 H 0.12 0.67 0.29 -0.55 8.42 8.95 2dj5B1 LYS 92 HA 0.11 0.11 0.79 -0.75 4.32 4.57 2dj5B1 LYS 92 HB2 0.27 -0.10 0.10 -0.04 1.87 2.11 2dj5B1 LYS 92 HB3 0.24 -0.02 0.00 -0.04 1.79 1.98 2dj5B1 LYS 92 HG2 0.09 0.02 -0.30 -0.04 1.46 1.23 2dj5B1 LYS 92 HG3 0.11 0.20 -0.47 -0.04 1.46 1.26 2dj5B1 LYS 92 HD2 0.18 -0.14 -0.11 -0.04 1.69 1.58 2dj5B1 LYS 92 HD3 0.10 0.07 -0.20 -0.04 1.68 1.61 2dj5B1 LYS 92 HE2 0.06 -0.06 -0.35 -0.04 2.99 2.60 2dj5B1 LYS 92 HE3 0.07 0.07 -0.43 -0.04 2.99 2.66 2dj5B1 GLU 93 H 0.10 0.23 0.14 -0.55 8.60 8.51 2dj5B1 GLU 93 HA 0.32 0.18 0.88 -0.75 4.29 4.91 2dj5B1 GLU 93 HB2 0.10 0.17 0.22 -0.04 2.09 2.53 2dj5B1 GLU 93 HB3 0.11 -0.08 0.03 -0.04 1.99 2.01 2dj5B1 GLU 93 HG2 0.06 -0.05 0.07 -0.04 2.34 2.38 2dj5B1 GLU 93 HG3 0.05 0.03 -0.07 -0.04 2.34 2.31 2dj5B1 GLY 94 H 0.35 0.53 0.22 -0.55 8.43 8.98 2dj5B1 GLY 94 HA2 -0.06 0.08 0.55 -0.51 4.01 4.07 2dj5B1 GLY 94 HA3 -0.36 0.03 0.40 -0.51 4.01 3.57 2dj5B1 GLU 95 H -0.06 0.24 0.21 -0.55 8.60 8.45 2dj5B1 GLU 95 HA 0.19 0.25 1.05 -0.75 4.29 5.01 2dj5B1 GLU 95 HB2 0.02 -0.05 0.04 -0.04 2.09 2.06 2dj5B1 GLU 95 HB3 0.06 -0.07 -0.10 -0.04 1.99 1.83 2dj5B1 GLU 95 HG2 0.06 0.11 -0.13 -0.04 2.34 2.34 2dj5B1 GLU 95 HG3 0.03 -0.06 -0.30 -0.04 2.34 1.97 2dj5B1 PHE 96 H 0.25 0.70 0.20 -0.55 8.34 8.93 2dj5B1 PHE 96 HA 0.11 0.16 0.88 -0.75 4.62 5.02 2dj5B1 PHE 96 HB2 0.16 0.04 -0.09 -0.04 3.15 3.22 2dj5B1 PHE 96 HB3 0.05 0.01 0.06 -0.04 3.06 3.14 2dj5B1 PHE 96 HD2 0.06 0.13 -0.02 -0.04 7.28 7.41 2dj5B1 PHE 96 HE2 0.02 0.03 -0.01 -0.04 7.38 7.37 2dj5B1 PHE 96 HZ 0.01 -0.07 0.01 -0.04 7.32 7.23 2dj5B1 GLU 97 H -0.27 0.18 0.08 -0.55 8.60 8.04 2dj5B1 GLU 97 HA -0.21 0.00 0.33 -0.75 4.29 3.66 2dj5B1 GLU 97 HB2 -0.57 0.07 -0.24 -0.04 2.09 1.31 2dj5B1 GLU 97 HB3 -0.22 0.05 0.17 -0.04 1.99 1.95 2dj5B1 GLU 97 HG2 -0.29 -0.00 0.05 -0.04 2.34 2.05 2dj5B1 GLU 97 HG3 -0.73 -0.03 0.04 -0.04 2.34 1.59 2dj5B1 GLY 98 H -0.04 0.01 -0.21 -0.55 8.43 7.64 2dj5B1 GLY 98 HA2 -0.00 -0.05 0.20 -0.51 4.01 3.65 2dj5B1 GLY 98 HA3 -0.02 0.03 0.29 -0.51 4.01 3.80 2dj5B1 LYS 99 H 0.05 0.47 -0.35 -0.55 8.42 8.04 2dj5B1 LYS 99 HA 0.03 0.17 0.72 -0.75 4.32 4.49 2dj5B1 LYS 99 HB2 0.09 -0.03 0.01 -0.04 1.87 1.90 2dj5B1 LYS 99 HB3 0.04 0.10 0.02 -0.04 1.79 1.91 2dj5B1 LYS 99 HG2 0.02 0.02 0.07 -0.04 1.46 1.54 2dj5B1 LYS 99 HG3 0.03 0.03 -0.11 -0.04 1.46 1.38 2dj5B1 LYS 99 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.63 2dj5B1 LYS 99 HD3 0.03 -0.04 0.03 -0.04 1.68 1.66 2dj5B1 LYS 99 HE2 0.08 -0.12 -0.09 -0.04 2.99 2.83 2dj5B1 LYS 99 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 2dj5B1 LYS 100 H 0.02 0.35 0.19 -0.55 8.42 8.43 2dj5B1 LYS 100 HA 0.07 0.14 0.95 -0.75 4.32 4.72 2dj5B1 LYS 100 HB2 0.02 -0.05 0.10 -0.04 1.87 1.90 2dj5B1 LYS 100 HB3 -0.01 0.05 0.18 -0.04 1.79 1.97 2dj5B1 LYS 100 HG2 -0.02 -0.11 -0.16 -0.04 1.46 1.12 2dj5B1 LYS 100 HG3 0.04 0.26 0.11 -0.04 1.46 1.83 2dj5B1 LYS 100 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 2dj5B1 LYS 100 HD3 0.01 -0.05 -0.05 -0.04 1.68 1.56 2dj5B1 LYS 100 HE2 0.04 -0.00 -0.06 -0.04 2.99 2.92 2dj5B1 LYS 100 HE3 0.03 0.03 -0.07 -0.04 2.99 2.95 2dj5B1 VAL 101 H 0.15 0.64 0.37 -0.55 8.24 8.84 2dj5B1 VAL 101 HA -0.06 0.16 0.92 -0.75 4.13 4.39 2dj5B1 VAL 101 HB 0.21 -0.05 -0.10 -0.04 2.12 2.14 2dj5B1 VAL 101 HG13 -0.32 -0.01 -0.25 -0.04 0.97 0.34 2dj5B1 VAL 101 HG23 0.01 0.01 -0.24 -0.04 0.95 0.69 2dj5B1 VAL 102 H -0.12 0.83 0.34 -0.55 8.24 8.74 2dj5B1 VAL 102 HA 0.11 0.19 0.89 -0.75 4.13 4.57 2dj5B1 VAL 102 HB 0.05 -0.06 0.10 -0.04 2.12 2.17 2dj5B1 VAL 102 HG13 0.17 -0.02 -0.28 -0.04 0.97 0.81 2dj5B1 VAL 102 HG23 0.03 -0.01 -0.11 -0.04 0.95 0.81 2dj5B1 ILE 103 H 0.08 0.86 0.32 -0.55 8.25 8.96 2dj5B1 ILE 103 HA -0.04 0.06 1.02 -0.75 4.18 4.47 2dj5B1 ILE 103 HB 0.06 -0.01 0.22 -0.04 1.89 2.12 2dj5B1 ILE 103 HG12 -0.35 -0.07 -0.12 -0.04 1.49 0.91 2dj5B1 ILE 103 HG13 -0.40 0.03 -0.04 -0.04 1.21 0.75 2dj5B1 ILE 103 HG23 -0.01 0.04 -0.05 -0.04 0.93 0.86 2dj5B1 ILE 103 HD13 -0.27 0.01 -0.14 -0.04 0.88 0.43 2dj5B1 CYS 104 H 0.05 0.62 0.30 -0.55 8.50 8.92 2dj5B1 CYS 104 HA 0.09 -0.00 0.55 -0.75 4.58 4.46 2dj5B1 CYS 104 HB2 0.04 0.08 0.07 -0.04 2.97 3.11 2dj5B1 CYS 104 HB3 0.05 -0.10 0.13 -0.04 2.97 3.00 2dj5B1 GLU 105 H 0.05 0.03 0.11 -0.55 8.60 8.25 2dj5B1 GLU 105 HA 0.08 0.14 0.50 -0.75 4.29 4.26 2dj5B1 GLU 105 HB2 0.03 -0.02 0.06 -0.04 2.09 2.12 2dj5B1 GLU 105 HB3 0.02 0.04 0.08 -0.04 1.99 2.09 2dj5B1 GLU 105 HG2 0.21 -0.01 -0.10 -0.04 2.34 2.40 2dj5B1 GLU 105 HG3 0.10 -0.02 0.02 -0.04 2.34 2.39 2dj5B1 PRO 106 HA -0.01 0.31 0.71 -0.51 4.44 4.94 2dj5B1 PRO 106 HB2 -0.10 0.03 -0.20 -0.04 2.28 1.97 2dj5B1 PRO 106 HB3 -0.05 0.00 0.04 -0.04 2.02 1.96 2dj5B1 PRO 106 HG2 -0.60 -0.04 -0.09 -0.04 2.03 1.26 2dj5B1 PRO 106 HG3 -0.81 -0.01 -0.16 -0.04 2.03 1.00 2dj5B1 PRO 106 HD2 -0.54 0.01 0.20 -0.04 3.68 3.30 2dj5B1 PRO 106 HD3 -0.32 0.22 0.13 -0.04 3.65 3.64 2dj5B1 ILE 107 H -0.02 0.22 0.32 -0.55 8.25 8.22 2dj5B1 ILE 107 HA -0.02 0.09 0.24 -0.75 4.18 3.73 2dj5B1 ILE 107 HB -0.02 -0.06 0.06 -0.04 1.89 1.83 2dj5B1 ILE 107 HG12 -0.05 -0.08 0.09 -0.04 1.49 1.41 2dj5B1 ILE 107 HG13 -0.02 0.07 -0.17 -0.04 1.21 1.05 2dj5B1 ILE 107 HG23 -0.05 0.04 -0.01 -0.04 0.93 0.86 2dj5B1 ILE 107 HD13 -0.07 -0.01 -0.11 -0.04 0.88 0.64 2dj5B1 GLY 108 H -0.04 0.32 -0.19 -0.55 8.43 7.98 2dj5B1 GLY 108 HA2 -0.01 -0.07 0.31 -0.51 4.01 3.73 2dj5B1 GLY 108 HA3 -0.02 0.39 0.49 -0.51 4.01 4.35 2dj5B1 GLU 109 H -0.05 0.17 -0.10 -0.55 8.60 8.07 2dj5B1 GLU 109 HA -0.03 0.11 0.55 -0.75 4.29 4.16 2dj5B1 GLU 109 HB2 -0.04 0.03 0.05 -0.04 2.09 2.08 2dj5B1 GLU 109 HB3 -0.07 -0.02 0.15 -0.04 1.99 2.01 2dj5B1 GLU 109 HG2 -0.00 0.01 0.02 -0.04 2.34 2.33 2dj5B1 GLU 109 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.31 2dj5B1 ASP 110 H -0.02 0.58 -0.21 -0.55 8.40 8.20 2dj5B1 ASP 110 HA -0.16 0.05 0.31 -0.75 4.63 4.07 2dj5B1 ASP 110 HB2 0.01 0.23 0.17 -0.04 2.71 3.07 2dj5B1 ASP 110 HB3 0.08 -0.18 0.11 -0.04 2.70 2.67 2dj5B1 TYR 111 H -0.28 0.19 0.22 -0.55 8.29 7.87 2dj5B1 TYR 111 HA 0.03 0.10 0.49 -0.75 4.56 4.43 2dj5B1 TYR 111 HB2 -0.20 -0.01 0.10 -0.04 3.06 2.91 2dj5B1 TYR 111 HB3 0.03 0.02 0.03 -0.04 2.98 3.02 2dj5B1 TYR 111 HD2 -0.05 -0.01 0.07 -0.04 7.15 7.12 2dj5B1 TYR 111 HE2 -0.02 0.01 0.03 -0.04 6.85 6.84 2dj5B1 PHE 112 H 0.06 0.09 -0.24 -0.55 8.34 7.70 2dj5B1 PHE 112 HA 0.17 0.08 0.38 -0.75 4.62 4.50 2dj5B1 PHE 112 HB2 0.04 -0.02 0.03 -0.04 3.15 3.16 2dj5B1 PHE 112 HB3 0.04 0.06 -0.07 -0.04 3.06 3.06 2dj5B1 PHE 112 HD2 0.02 -0.00 -0.00 -0.04 7.28 7.25 2dj5B1 PHE 112 HE2 -0.02 0.03 -0.02 -0.04 7.38 7.32 2dj5B1 PHE 112 HZ -0.01 0.04 -0.02 -0.04 7.32 7.28 2dj5B1 VAL 113 H 0.16 0.24 -0.28 -0.55 8.24 7.81 2dj5B1 VAL 113 HA 0.09 0.02 0.39 -0.75 4.13 3.87 2dj5B1 VAL 113 HB 0.05 0.27 0.09 -0.04 2.12 2.48 2dj5B1 VAL 113 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 2dj5B1 VAL 113 HG23 0.04 -0.04 -0.09 -0.04 0.95 0.81 2dj5B1 THR 114 H 0.11 0.37 -0.13 -0.55 8.28 8.08 2dj5B1 THR 114 HA 0.00 0.01 0.44 -0.75 4.39 4.09 2dj5B1 THR 114 HB 0.07 0.17 0.18 -0.04 4.32 4.70 2dj5B1 THR 114 HG23 -0.08 -0.02 -0.00 -0.04 1.22 1.07 2dj5B1 TYR 115 H 0.28 0.53 -0.18 -0.55 8.29 8.37 2dj5B1 TYR 115 HA 0.05 -0.04 0.41 -0.75 4.56 4.23 2dj5B1 TYR 115 HB2 0.18 0.07 0.13 -0.04 3.06 3.40 2dj5B1 TYR 115 HB3 0.14 -0.01 0.00 -0.04 2.98 3.08 2dj5B1 TYR 115 HD2 0.09 0.06 -0.00 -0.04 7.15 7.25 2dj5B1 TYR 115 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.81 2dj5B1 ALA 116 H 0.15 0.36 -0.43 -0.55 8.40 7.93 2dj5B1 ALA 116 HA 0.09 0.04 0.48 -0.75 4.34 4.20 2dj5B1 ALA 116 HB3 0.06 0.02 0.08 -0.04 1.41 1.53 2dj5B1 ILE 117 H 0.02 0.53 -0.05 -0.55 8.25 8.20 2dj5B1 ILE 117 HA -0.03 0.03 0.52 -0.75 4.18 3.94 2dj5B1 ILE 117 HB -0.06 0.27 0.29 -0.04 1.89 2.36 2dj5B1 ILE 117 HG12 -0.02 -0.06 0.05 -0.04 1.49 1.42 2dj5B1 ILE 117 HG13 0.00 0.13 0.11 -0.04 1.21 1.41 2dj5B1 ILE 117 HG23 -0.07 -0.02 -0.06 -0.04 0.93 0.73 2dj5B1 ILE 117 HD13 -0.01 -0.03 0.01 -0.04 0.88 0.81 2dj5B1 LEU 118 H -0.13 0.48 0.06 -0.55 8.37 8.23 2dj5B1 LEU 118 HA -0.41 -0.00 0.35 -0.75 4.35 3.53 2dj5B1 LEU 118 HB2 -0.12 0.08 0.13 -0.04 1.64 1.69 2dj5B1 LEU 118 HB3 -0.46 -0.04 0.02 -0.04 1.64 1.13 2dj5B1 LEU 118 HG -0.25 0.10 0.08 -0.04 1.64 1.52 2dj5B1 LEU 118 HD13 -0.49 -0.01 -0.03 -0.04 0.93 0.35 2dj5B1 LEU 118 HD23 -0.22 -0.01 0.03 -0.04 0.89 0.64 2dj5B1 ASN 119 H 0.01 0.59 -0.39 -0.55 8.53 8.19 2dj5B1 ASN 119 HA 0.09 -0.11 0.46 -0.75 4.76 4.45 2dj5B1 ASN 119 HB2 0.16 0.10 0.14 -0.04 2.88 3.24 2dj5B1 ASN 119 HB3 0.08 0.10 0.06 -0.04 2.79 2.99 2dj5B1 ASN 119 HD21 0.07 0.30 -0.01 -0.04 7.03 7.35 2dj5B1 ASN 119 HD22 0.06 0.02 -0.05 -0.04 7.74 7.73 2dj5B1 SER 120 H -0.04 0.53 -0.28 -0.55 8.46 8.13 2dj5B1 SER 120 HA 0.00 0.02 0.60 -0.75 4.49 4.36 2dj5B1 SER 120 HB2 -0.01 0.00 0.17 -0.04 3.95 4.07 2dj5B1 SER 120 HB3 -0.05 0.08 0.15 -0.04 3.93 4.07 2dj5B1 VAL 121 H -0.17 0.30 -0.17 -0.55 8.24 7.66 2dj5B1 VAL 121 HA -0.03 0.11 0.77 -0.75 4.13 4.22 2dj5B1 VAL 121 HB -0.43 0.06 0.20 -0.04 2.12 1.90 2dj5B1 VAL 121 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.84 2dj5B1 VAL 121 HG23 -0.12 -0.01 0.00 -0.04 0.95 0.78 2dj5B1 PHE 122 H -0.23 0.63 0.22 -0.55 8.34 8.41 2dj5B1 PHE 122 HA 0.02 0.03 0.24 -0.75 4.62 4.15 2dj5B1 PHE 122 HB2 0.05 -0.05 0.05 -0.04 3.15 3.15 2dj5B1 PHE 122 HB3 0.03 -0.05 0.01 -0.04 3.06 3.01 2dj5B1 PHE 122 HD2 0.05 0.00 -0.08 -0.04 7.28 7.21 2dj5B1 PHE 122 HE2 0.02 -0.02 -0.02 -0.04 7.38 7.32 2dj5B1 PHE 122 HZ 0.00 -0.02 0.00 -0.04 7.32 7.26 2dj5B1 ARG 123 H 0.12 0.50 -0.19 -0.55 8.46 8.33 2dj5B1 ARG 123 HA 0.07 0.17 0.30 -0.75 4.34 4.12 2dj5B1 ARG 123 HB2 0.06 0.05 -0.16 -0.04 1.90 1.81 2dj5B1 ARG 123 HB3 0.05 -0.11 0.11 -0.04 1.80 1.80 2dj5B1 ARG 123 HG2 0.04 0.06 -0.02 -0.04 1.67 1.70 2dj5B1 ARG 123 HG3 0.05 0.20 -0.45 -0.04 1.67 1.43 2dj5B1 ARG 123 HD2 0.02 0.01 0.03 -0.04 3.22 3.23 2dj5B1 ARG 123 HD3 0.03 -0.04 -0.03 -0.04 3.22 3.14 2dj5B1 ILE 124 H 0.15 -0.02 -0.25 -0.55 8.25 7.58 2dj5B1 ILE 124 HA 0.05 0.03 0.44 -0.75 4.18 3.96 2dj5B1 ILE 124 HB 0.09 -0.02 0.04 -0.04 1.89 1.97 2dj5B1 ILE 124 HG12 0.14 -0.04 -0.04 -0.04 1.49 1.51 2dj5B1 ILE 124 HG13 0.05 -0.02 -0.01 -0.04 1.21 1.19 2dj5B1 ILE 124 HG23 0.03 -0.00 -0.10 -0.04 0.93 0.82 2dj5B1 ILE 124 HD13 0.01 0.03 -0.03 -0.04 0.88 0.85 2dj5B1 GLY 125 H 0.03 0.09 0.10 -0.55 8.43 8.09 2dj5B1 GLY 125 HA2 0.02 0.01 0.19 -0.51 4.01 3.72 2dj5B1 GLY 125 HA3 0.02 0.06 0.21 -0.51 4.01 3.78