============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 15 0.840 5.675 10.857 20.442 -99.200 -91.000 PHE 29 1.000 5.955 23.744 13.966 -99.200 -91.000 HIS 32 0.900 5.756 24.625 22.935 -99.200 -91.000 HIS 35 0.900 6.202 10.990 30.895 -99.200 -91.000 HIS 46 0.900 7.470 8.481 26.936 -99.200 -91.000 TYR 72 0.840 18.697 6.391 26.543 -99.200 -91.000 HIS 83 0.900 18.221 16.123 20.987 -99.200 -91.000 PHE 97 1.000 11.556 22.144 13.165 -99.200 -91.000 TYR 108 0.840 11.493 16.441 6.635 -99.200 -91.000 TYR 110 0.840 5.588 13.656 15.546 -99.200 -91.000 PHE 111 1.000 13.075 8.942 15.782 -99.200 -91.000 PHE 114 1.000 13.721 5.415 28.351 -99.200 -91.000 HIS 117 0.900 9.920 4.467 25.684 -99.200 -91.000 TRP 118 1.040 13.023 1.930 17.499 -99.200 -91.000 TRP6 118 1.020 12.233 0.964 15.475 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dz0A1 ALA 1 HA 0.01 -0.08 0.23 -0.75 4.34 3.76 1dz0A1 ALA 1 HB3 -0.01 -0.03 0.02 -0.04 1.41 1.35 1dz0A1 GLN 2 H 0.00 0.04 0.12 -0.55 8.47 8.09 1dz0A1 GLN 2 HA -0.01 -0.01 0.35 -0.75 4.36 3.94 1dz0A1 GLN 2 HB2 -0.03 -0.01 -0.14 -0.04 2.15 1.93 1dz0A1 GLN 2 HB3 -0.05 0.22 0.07 -0.04 2.02 2.21 1dz0A1 GLN 2 HG2 -0.03 0.02 0.13 -0.04 2.40 2.48 1dz0A1 GLN 2 HG3 -0.03 0.02 0.04 -0.04 2.39 2.39 1dz0A1 GLN 2 HE21 -0.04 0.01 -0.03 -0.04 6.97 6.87 1dz0A1 GLN 2 HE22 -0.03 0.00 -0.01 -0.04 7.69 7.61 1dz0A1 CYS 3 H -0.08 0.10 0.14 -0.55 8.50 8.11 1dz0A1 CYS 3 HA 0.11 0.16 0.88 -0.75 4.58 4.97 1dz0A1 CYS 3 HB2 -0.09 -0.04 0.23 -0.04 2.97 3.03 1dz0A1 CYS 3 HB3 0.02 0.15 0.39 -0.04 2.97 3.48 1dz0A1 GLU 4 H -0.19 0.68 -0.17 -0.55 8.60 8.38 1dz0A1 GLU 4 HA -1.20 0.14 0.82 -0.75 4.29 3.30 1dz0A1 GLU 4 HB2 -0.22 0.02 0.08 -0.04 2.09 1.94 1dz0A1 GLU 4 HB3 -0.32 -0.08 -0.09 -0.04 1.99 1.45 1dz0A1 GLU 4 HG2 -0.10 0.16 0.01 -0.04 2.34 2.37 1dz0A1 GLU 4 HG3 -0.01 0.04 -0.18 -0.04 2.34 2.14 1dz0A1 ALA 5 H -0.31 0.51 0.41 -0.55 8.40 8.46 1dz0A1 ALA 5 HA 0.01 0.23 0.77 -0.75 4.34 4.60 1dz0A1 ALA 5 HB3 0.11 0.00 -0.02 -0.04 1.41 1.46 1dz0A1 THR 6 H 0.02 0.26 0.19 -0.55 8.28 8.20 1dz0A1 THR 6 HA 0.06 0.26 1.04 -0.75 4.39 5.00 1dz0A1 THR 6 HB 0.01 -0.01 0.08 -0.04 4.32 4.36 1dz0A1 THR 6 HG23 0.01 -0.01 -0.21 -0.04 1.22 0.98 1dz0A1 VAL 7 H -0.01 0.80 0.36 -0.55 8.24 8.84 1dz0A1 VAL 7 HA -0.03 0.12 0.93 -0.75 4.13 4.40 1dz0A1 VAL 7 HB -0.17 -0.01 0.05 -0.04 2.12 1.95 1dz0A1 VAL 7 HG13 -0.26 -0.00 -0.06 -0.04 0.97 0.61 1dz0A1 VAL 7 HG23 -0.30 0.01 -0.24 -0.04 0.95 0.38 1dz0A1 GLU 8 H 0.04 0.11 0.19 -0.55 8.60 8.39 1dz0A1 GLU 8 HA 0.05 0.25 1.09 -0.75 4.29 4.93 1dz0A1 GLU 8 HB2 0.04 -0.05 0.13 -0.04 2.09 2.16 1dz0A1 GLU 8 HB3 0.04 0.03 0.01 -0.04 1.99 2.03 1dz0A1 GLU 8 HG2 0.03 0.04 -0.04 -0.04 2.34 2.33 1dz0A1 GLU 8 HG3 0.03 -0.05 -0.20 -0.04 2.34 2.08 1dz0A1 SER 9 H 0.04 0.80 0.48 -0.55 8.46 9.22 1dz0A1 SER 9 HA -0.06 0.37 1.00 -0.75 4.49 5.04 1dz0A1 SER 9 HB2 -0.70 0.04 0.02 -0.04 3.95 3.28 1dz0A1 SER 9 HB3 0.03 -0.00 -0.07 -0.04 3.93 3.85 1dz0A1 ASN 10 H -0.19 0.31 0.24 -0.55 8.53 8.35 1dz0A1 ASN 10 HA -0.00 0.10 0.97 -0.75 4.76 5.07 1dz0A1 ASN 10 HB2 0.02 -0.08 0.13 -0.04 2.88 2.91 1dz0A1 ASN 10 HB3 0.00 0.10 -0.18 -0.04 2.79 2.67 1dz0A1 ASN 10 HD21 -0.02 0.09 -0.10 -0.04 7.03 6.96 1dz0A1 ASN 10 HD22 -0.00 0.05 -0.09 -0.04 7.74 7.66 1dz0A1 ASP 11 H 0.06 0.18 0.15 -0.55 8.40 8.24 1dz0A1 ASP 11 HA 0.10 0.22 0.68 -0.75 4.63 4.87 1dz0A1 ASP 11 HB2 0.04 0.05 0.10 -0.04 2.71 2.87 1dz0A1 ASP 11 HB3 0.04 0.11 0.18 -0.04 2.70 2.98 1dz0A1 ALA 12 H -0.02 -0.02 -0.44 -0.55 8.40 7.38 1dz0A1 ALA 12 HA -0.03 0.26 0.81 -0.75 4.34 4.62 1dz0A1 ALA 12 HB3 -0.03 0.01 0.01 -0.04 1.41 1.36 1dz0A1 MET 13 H -0.06 0.16 -0.25 -0.55 8.47 7.77 1dz0A1 MET 13 HA -0.22 0.05 0.25 -0.75 4.52 3.84 1dz0A1 MET 13 HB2 -0.17 -0.00 -0.48 -0.04 2.15 1.46 1dz0A1 MET 13 HB3 -0.21 0.04 0.24 -0.04 2.03 2.07 1dz0A1 MET 13 HG2 -0.57 -0.02 0.01 -0.04 2.63 2.01 1dz0A1 MET 13 HG3 -0.55 0.01 -0.05 -0.04 2.56 1.93 1dz0A1 MET 13 HE3 -0.12 0.00 -0.07 -0.04 2.10 1.87 1dz0A1 GLN 14 H -0.22 -0.02 0.02 -0.55 8.47 7.71 1dz0A1 GLN 14 HA -0.21 0.27 0.83 -0.75 4.36 4.50 1dz0A1 GLN 14 HB2 -0.04 0.16 0.04 -0.04 2.15 2.27 1dz0A1 GLN 14 HB3 -0.09 0.19 -0.19 -0.04 2.02 1.89 1dz0A1 GLN 14 HG2 -0.08 -0.25 -0.32 -0.04 2.40 1.71 1dz0A1 GLN 14 HG3 -0.04 -0.04 -0.19 -0.04 2.39 2.08 1dz0A1 GLN 14 HE21 -0.02 -0.03 -0.04 -0.04 6.97 6.84 1dz0A1 GLN 14 HE22 -0.02 0.10 -0.04 -0.04 7.69 7.68 1dz0A1 TYR 15 H -0.01 0.25 0.21 -0.55 8.29 8.18 1dz0A1 TYR 15 HA -0.04 0.19 0.79 -0.75 4.56 4.75 1dz0A1 TYR 15 HB2 0.06 0.08 0.09 -0.04 3.06 3.24 1dz0A1 TYR 15 HB3 0.12 -0.03 0.07 -0.04 2.98 3.10 1dz0A1 TYR 15 HD2 0.03 0.06 -0.18 -0.04 7.15 7.02 1dz0A1 TYR 15 HE2 0.10 0.04 -0.30 -0.04 6.85 6.65 1dz0A1 ASN 16 H 0.13 0.28 0.29 -0.55 8.53 8.68 1dz0A1 ASN 16 HA 0.06 0.17 0.72 -0.75 4.76 4.96 1dz0A1 ASN 16 HB2 0.04 0.01 0.14 -0.04 2.88 3.03 1dz0A1 ASN 16 HB3 0.05 0.02 0.08 -0.04 2.79 2.90 1dz0A1 ASN 16 HD21 0.03 0.05 -0.02 -0.04 7.03 7.05 1dz0A1 ASN 16 HD22 0.03 0.02 0.01 -0.04 7.74 7.75 1dz0A1 VAL 17 H 0.13 0.07 -0.02 -0.55 8.24 7.87 1dz0A1 VAL 17 HA 0.08 0.18 0.94 -0.75 4.13 4.58 1dz0A1 VAL 17 HB 0.06 -0.04 0.04 -0.04 2.12 2.13 1dz0A1 VAL 17 HG13 0.08 -0.02 0.01 -0.04 0.97 1.00 1dz0A1 VAL 17 HG23 0.03 0.02 0.01 -0.04 0.95 0.97 1dz0A1 LYS 18 H 0.10 0.14 0.16 -0.55 8.42 8.26 1dz0A1 LYS 18 HA 0.12 0.27 1.03 -0.75 4.32 4.98 1dz0A1 LYS 18 HB2 0.06 -0.02 0.11 -0.04 1.87 1.98 1dz0A1 LYS 18 HB3 0.04 -0.01 0.14 -0.04 1.79 1.92 1dz0A1 LYS 18 HG2 0.04 0.00 0.05 -0.04 1.46 1.50 1dz0A1 LYS 18 HG3 0.07 0.14 0.07 -0.04 1.46 1.70 1dz0A1 LYS 18 HD2 0.06 0.09 -0.12 -0.04 1.69 1.68 1dz0A1 LYS 18 HD3 0.10 -0.19 -0.66 -0.04 1.68 0.89 1dz0A1 LYS 18 HE2 0.04 -0.03 0.01 -0.04 2.99 2.96 1dz0A1 LYS 18 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 1dz0A1 GLU 19 H 0.13 0.13 0.11 -0.55 8.60 8.43 1dz0A1 GLU 19 HA 0.15 0.30 0.95 -0.75 4.29 4.95 1dz0A1 ILE 20 H 0.20 0.79 0.34 -0.55 8.25 9.03 1dz0A1 ILE 20 HA 0.07 0.15 0.85 -0.75 4.18 4.50 1dz0A1 ILE 20 HB 0.08 -0.03 0.03 -0.04 1.89 1.93 1dz0A1 ILE 20 HG12 -0.02 0.07 -0.14 -0.04 1.49 1.36 1dz0A1 ILE 20 HG13 0.03 -0.05 -0.47 -0.04 1.21 0.68 1dz0A1 ILE 20 HG23 0.04 -0.00 -0.27 -0.04 0.93 0.65 1dz0A1 ILE 20 HD13 -0.48 -0.01 -0.22 -0.04 0.88 0.13 1dz0A1 VAL 21 H 0.04 0.23 0.08 -0.55 8.24 8.04 1dz0A1 VAL 21 HA -0.02 0.24 1.01 -0.75 4.13 4.61 1dz0A1 VAL 21 HB 0.02 -0.02 0.10 -0.04 2.12 2.18 1dz0A1 VAL 21 HG13 0.00 -0.03 -0.18 -0.04 0.97 0.72 1dz0A1 VAL 21 HG23 0.03 -0.01 -0.18 -0.04 0.95 0.75 1dz0A1 VAL 22 H -0.13 0.75 0.29 -0.55 8.24 8.60 1dz0A1 VAL 22 HA -0.35 0.11 0.72 -0.75 4.13 3.85 1dz0A1 VAL 22 HB -0.21 -0.06 -0.01 -0.04 2.12 1.79 1dz0A1 VAL 22 HG13 -0.34 0.03 -0.23 -0.04 0.97 0.39 1dz0A1 VAL 22 HG23 -0.77 0.01 -0.22 -0.04 0.95 -0.08 1dz0A1 ASP 23 H 0.02 0.19 0.15 -0.55 8.40 8.21 1dz0A1 ASP 23 HA -0.00 0.16 0.40 -0.75 4.63 4.43 1dz0A1 ASP 23 HB2 0.04 0.15 0.14 -0.04 2.71 3.01 1dz0A1 ASP 23 HB3 0.04 -0.04 0.10 -0.04 2.70 2.76 1dz0A1 LYS 24 H -0.00 0.13 0.05 -0.55 8.42 8.05 1dz0A1 LYS 24 HA -0.01 0.15 0.32 -0.75 4.32 4.02 1dz0A1 LYS 24 HB2 0.00 -0.03 0.04 -0.04 1.87 1.84 1dz0A1 LYS 24 HB3 0.00 0.06 0.04 -0.04 1.79 1.85 1dz0A1 LYS 24 HG2 0.00 0.05 -0.03 -0.04 1.46 1.44 1dz0A1 LYS 24 HG3 -0.00 -0.07 -0.07 -0.04 1.46 1.28 1dz0A1 LYS 24 HD2 0.00 0.01 0.01 -0.04 1.69 1.68 1dz0A1 LYS 24 HD3 0.00 0.04 -0.01 -0.04 1.68 1.68 1dz0A1 LYS 24 HE2 0.01 -0.11 -0.05 -0.04 2.99 2.80 1dz0A1 LYS 24 HE3 0.01 0.06 0.02 -0.04 2.99 3.04 1dz0A1 SER 25 H 0.01 -0.04 -0.53 -0.55 8.46 7.35 1dz0A1 SER 25 HA 0.00 0.16 0.53 -0.75 4.49 4.42 1dz0A1 SER 25 HB2 0.00 0.02 0.08 -0.04 3.95 4.01 1dz0A1 SER 25 HB3 0.01 -0.04 0.02 -0.04 3.93 3.88 1dz0A1 CYS 26 H 0.01 0.46 -0.30 -0.55 8.50 8.12 1dz0A1 CYS 26 HA 0.00 0.01 0.58 -0.75 4.58 4.42 1dz0A1 CYS 26 HB2 0.03 0.08 0.02 -0.04 2.97 3.05 1dz0A1 CYS 26 HB3 0.05 0.23 0.06 -0.04 2.97 3.27 1dz0A1 LYS 27 H -0.02 0.07 0.26 -0.55 8.42 8.19 1dz0A1 LYS 27 HA -0.02 0.18 0.81 -0.75 4.32 4.54 1dz0A1 LYS 27 HB2 -0.01 -0.04 0.11 -0.04 1.87 1.89 1dz0A1 LYS 27 HB3 -0.01 0.07 0.06 -0.04 1.79 1.87 1dz0A1 LYS 27 HG2 -0.02 -0.02 0.20 -0.04 1.46 1.58 1dz0A1 LYS 27 HG3 -0.03 -0.00 0.00 -0.04 1.46 1.39 1dz0A1 LYS 27 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.63 1dz0A1 LYS 27 HD3 -0.01 0.03 0.03 -0.04 1.68 1.69 1dz0A1 LYS 27 HE2 -0.01 0.03 0.05 -0.04 2.99 3.01 1dz0A1 LYS 27 HE3 -0.02 -0.02 0.03 -0.04 2.99 2.94 1dz0A1 GLN 28 H -0.04 0.09 0.22 -0.55 8.47 8.20 1dz0A1 GLN 28 HA -0.12 0.22 0.93 -0.75 4.36 4.64 1dz0A1 GLN 28 HB2 -0.06 -0.08 -0.05 -0.04 2.15 1.92 1dz0A1 GLN 28 HB3 -0.09 0.02 -0.04 -0.04 2.02 1.86 1dz0A1 GLN 28 HG2 -0.07 -0.02 -0.08 -0.04 2.40 2.19 1dz0A1 GLN 28 HG3 -0.11 0.10 -0.03 -0.04 2.39 2.31 1dz0A1 GLN 28 HE21 -0.01 -0.01 -0.08 -0.04 6.97 6.83 1dz0A1 GLN 28 HE22 -0.03 0.02 -0.20 -0.04 7.69 7.44 1dz0A1 PHE 29 H -0.38 0.53 0.33 -0.55 8.34 8.27 1dz0A1 PHE 29 HA -0.27 0.35 0.91 -0.75 4.62 4.86 1dz0A1 PHE 29 HB2 -0.46 -0.02 -0.29 -0.04 3.15 2.33 1dz0A1 PHE 29 HB3 -1.30 -0.06 -0.11 -0.04 3.06 1.55 1dz0A1 PHE 29 HD2 -0.12 -0.04 -0.20 -0.04 7.28 6.88 1dz0A1 PHE 29 HE2 -0.05 -0.01 -0.17 -0.04 7.38 7.11 1dz0A1 PHE 29 HZ -0.04 0.04 -0.30 -0.04 7.32 6.98 1dz0A1 THR 30 H -1.00 0.61 0.41 -0.55 8.28 7.75 1dz0A1 THR 30 HA -0.28 0.30 1.28 -0.75 4.39 4.95 1dz0A1 THR 30 HB -0.43 0.00 0.11 -0.04 4.32 3.96 1dz0A1 THR 30 HG23 -0.54 -0.01 -0.26 -0.04 1.22 0.37 1dz0A1 MET 31 H -0.17 0.76 0.37 -0.55 8.47 8.88 1dz0A1 MET 31 HA -0.20 0.19 0.97 -0.75 4.52 4.73 1dz0A1 MET 31 HB2 -0.01 -0.04 0.06 -0.04 2.15 2.12 1dz0A1 MET 31 HB3 -0.08 0.01 -0.09 -0.04 2.03 1.83 1dz0A1 MET 31 HG2 0.24 0.04 -0.22 -0.04 2.63 2.64 1dz0A1 MET 31 HG3 0.34 -0.01 -0.29 -0.04 2.56 2.57 1dz0A1 MET 31 HE3 -0.21 0.00 -0.22 -0.04 2.10 1.64 1dz0A1 HIS 32 H -0.10 0.69 0.37 -0.55 8.41 8.83 1dz0A1 HIS 32 HA -0.04 0.20 1.13 -0.75 4.63 5.17 1dz0A1 HIS 32 HB2 -0.05 -0.05 0.21 -0.04 3.26 3.32 1dz0A1 HIS 32 HB3 -0.03 0.02 -0.02 -0.04 3.20 3.12 1dz0A1 HIS 32 HD2 -0.11 0.07 -0.21 -0.04 6.97 6.68 1dz0A1 HIS 32 HE1 -0.08 -0.02 -0.12 -0.04 7.75 7.49 1dz0A1 LEU 33 H 0.07 0.82 0.38 -0.55 8.37 9.09 1dz0A1 LEU 33 HA 0.03 0.28 1.02 -0.75 4.35 4.92 1dz0A1 LEU 33 HB2 0.03 -0.04 -0.15 -0.04 1.64 1.44 1dz0A1 LEU 33 HB3 0.07 -0.03 0.06 -0.04 1.64 1.70 1dz0A1 LEU 33 HG 0.12 0.00 -0.42 -0.04 1.64 1.31 1dz0A1 LEU 33 HD13 0.09 0.04 -0.17 -0.04 0.93 0.85 1dz0A1 LEU 33 HD23 0.16 -0.02 -0.39 -0.04 0.89 0.60 1dz0A1 LYS 34 H 0.06 0.58 0.38 -0.55 8.42 8.90 1dz0A1 LYS 34 HA 0.08 0.24 1.08 -0.75 4.32 4.97 1dz0A1 LYS 34 HB2 0.05 -0.10 0.12 -0.04 1.87 1.91 1dz0A1 LYS 34 HB3 0.06 0.07 -0.05 -0.04 1.79 1.82 1dz0A1 LYS 34 HG2 0.03 0.05 -0.13 -0.04 1.46 1.37 1dz0A1 LYS 34 HG3 0.03 -0.03 -0.26 -0.04 1.46 1.16 1dz0A1 LYS 34 HD2 -0.01 -0.01 -0.11 -0.04 1.69 1.52 1dz0A1 LYS 34 HD3 0.02 -0.04 -0.09 -0.04 1.68 1.53 1dz0A1 LYS 34 HE2 0.02 0.07 -0.09 -0.04 2.99 2.94 1dz0A1 LYS 34 HE3 -0.01 -0.00 -0.09 -0.04 2.99 2.85 1dz0A1 HIS 35 H 0.18 0.71 0.20 -0.55 8.41 8.96 1dz0A1 HIS 35 HA 0.12 0.15 0.88 -0.75 4.63 5.03 1dz0A1 HIS 35 HB2 0.11 -0.01 -0.15 -0.04 3.26 3.17 1dz0A1 HIS 35 HB3 0.06 0.09 0.08 -0.04 3.20 3.38 1dz0A1 HIS 35 HD2 -0.02 0.21 -0.15 -0.04 6.97 6.97 1dz0A1 HIS 35 HE1 0.03 -0.23 -0.21 -0.04 7.75 7.30 1dz0A1 VAL 36 H 0.13 0.59 0.23 -0.55 8.24 8.64 1dz0A1 VAL 36 HA 0.11 0.19 0.84 -0.75 4.13 4.51 1dz0A1 VAL 36 HB 0.06 0.00 0.14 -0.04 2.12 2.28 1dz0A1 VAL 36 HG13 0.05 0.01 -0.07 -0.04 0.97 0.91 1dz0A1 VAL 36 HG23 0.05 0.03 -0.12 -0.04 0.95 0.87 1dz0A1 GLY 37 H 0.51 0.08 -0.15 -0.55 8.43 8.32 1dz0A1 GLY 37 HA2 0.10 0.16 0.64 -0.51 4.01 4.41 1dz0A1 GLY 37 HA3 0.23 -0.11 0.35 -0.51 4.01 3.97 1dz0A1 LYS 38 H 0.05 0.05 0.16 -0.55 8.42 8.13 1dz0A1 LYS 38 HA -0.04 0.25 0.84 -0.75 4.32 4.62 1dz0A1 LYS 38 HB2 -0.01 0.03 0.12 -0.04 1.87 1.98 1dz0A1 LYS 38 HB3 0.01 0.07 -0.11 -0.04 1.79 1.72 1dz0A1 LYS 38 HG2 0.02 -0.09 0.01 -0.04 1.46 1.35 1dz0A1 LYS 38 HG3 0.00 0.01 -0.09 -0.04 1.46 1.35 1dz0A1 LYS 38 HD2 0.02 0.01 -0.02 -0.04 1.69 1.65 1dz0A1 LYS 38 HD3 0.01 0.00 -0.01 -0.04 1.68 1.65 1dz0A1 LYS 38 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1dz0A1 LYS 38 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 1dz0A1 MET 39 H 0.01 -0.02 0.06 -0.55 8.47 7.97 1dz0A1 MET 39 HA -0.03 0.18 0.79 -0.75 4.52 4.71 1dz0A1 MET 39 HB2 0.03 -0.02 0.11 -0.04 2.15 2.23 1dz0A1 MET 39 HB3 -0.02 0.06 0.02 -0.04 2.03 2.04 1dz0A1 MET 39 HG2 0.00 0.04 0.03 -0.04 2.63 2.66 1dz0A1 MET 39 HG3 0.02 -0.07 0.01 -0.04 2.56 2.47 1dz0A1 MET 39 HE3 0.02 0.00 0.07 -0.04 2.10 2.14 1dz0A1 ALA 40 H -0.03 0.16 0.17 -0.55 8.40 8.14 1dz0A1 ALA 40 HA -0.07 0.14 0.54 -0.75 4.34 4.20 1dz0A1 ALA 40 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 1dz0A1 LYS 41 H -0.04 0.21 0.12 -0.55 8.42 8.17 1dz0A1 LYS 41 HA -0.10 0.14 0.07 -0.75 4.32 3.67 1dz0A1 LYS 41 HB2 0.05 0.07 -0.22 -0.04 1.87 1.73 1dz0A1 LYS 41 HB3 -0.00 -0.03 -0.11 -0.04 1.79 1.61 1dz0A1 LYS 41 HG2 0.04 -0.05 -0.02 -0.04 1.46 1.39 1dz0A1 LYS 41 HG3 0.11 0.04 -0.35 -0.04 1.46 1.21 1dz0A1 LYS 41 HD2 0.09 0.00 -0.11 -0.04 1.69 1.63 1dz0A1 LYS 41 HD3 0.09 0.08 -0.21 -0.04 1.68 1.60 1dz0A1 LYS 41 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.93 1dz0A1 LYS 41 HE3 0.04 0.09 -0.01 -0.04 2.99 3.07 1dz0A1 VAL 42 H 0.05 0.03 -0.36 -0.55 8.24 7.41 1dz0A1 VAL 42 HA 0.25 0.14 0.42 -0.75 4.13 4.18 1dz0A1 VAL 42 HB 0.10 0.06 0.07 -0.04 2.12 2.31 1dz0A1 VAL 42 HG13 0.07 -0.01 -0.02 -0.04 0.97 0.98 1dz0A1 VAL 42 HG23 0.05 -0.01 -0.14 -0.04 0.95 0.81 1dz0A1 ALA 43 H 0.03 0.25 -0.31 -0.55 8.40 7.82 1dz0A1 ALA 43 HA 0.15 0.25 0.95 -0.75 4.34 4.94 1dz0A1 ALA 43 HB3 0.03 -0.02 0.03 -0.04 1.41 1.41 1dz0A1 MET 44 H -0.13 0.42 -0.01 -0.55 8.47 8.20 1dz0A1 MET 44 HA -0.23 0.25 0.71 -0.75 4.52 4.49 1dz0A1 MET 44 HB2 -0.03 0.02 -0.24 -0.04 2.15 1.85 1dz0A1 MET 44 HB3 -0.04 -0.11 -0.06 -0.04 2.03 1.77 1dz0A1 MET 44 HG2 0.05 -0.18 0.06 -0.04 2.63 2.52 1dz0A1 MET 44 HG3 -0.17 0.03 0.06 -0.04 2.56 2.44 1dz0A1 MET 44 HE3 -0.00 0.05 -0.01 -0.04 2.10 2.10 1dz0A1 GLY 45 H -1.14 0.23 -0.11 -0.55 8.43 6.87 1dz0A1 GLY 45 HA2 -0.21 0.16 0.40 -0.51 4.01 3.85 1dz0A1 GLY 45 HA3 -0.37 0.04 0.29 -0.51 4.01 3.47 1dz0A1 HIS 46 H 0.09 0.47 0.32 -0.55 8.41 8.75 1dz0A1 HIS 46 HA 0.09 0.14 0.85 -0.75 4.63 4.95 1dz0A1 HIS 46 HB2 0.03 -0.04 -0.03 -0.04 3.26 3.19 1dz0A1 HIS 46 HB3 0.09 0.04 -0.01 -0.04 3.20 3.28 1dz0A1 HIS 46 HD2 -1.03 -0.12 -0.20 -0.04 6.97 5.57 1dz0A1 HIS 46 HE1 -0.32 -0.06 -0.06 -0.04 7.75 7.27 1dz0A1 ASN 47 H 0.28 0.16 0.12 -0.55 8.53 8.54 1dz0A1 ASN 47 HA 0.19 0.25 0.45 -0.75 4.76 4.89 1dz0A1 ASN 47 HB2 0.18 0.07 -0.18 -0.04 2.88 2.90 1dz0A1 ASN 47 HB3 0.20 -0.00 -0.36 -0.04 2.79 2.59 1dz0A1 ASN 47 HD21 0.12 -0.04 -0.16 -0.04 7.03 6.90 1dz0A1 ASN 47 HD22 0.15 0.28 -0.15 -0.04 7.74 7.97 1dz0A1 LEU 48 H 0.12 0.26 0.04 -0.55 8.37 8.25 1dz0A1 LEU 48 HA 0.13 0.18 0.62 -0.75 4.35 4.53 1dz0A1 LEU 48 HB2 0.05 -0.00 -0.33 -0.04 1.64 1.32 1dz0A1 LEU 48 HB3 0.01 -0.05 -0.03 -0.04 1.64 1.53 1dz0A1 LEU 48 HG -0.11 0.03 -0.13 -0.04 1.64 1.39 1dz0A1 LEU 48 HD13 -0.22 -0.00 -0.24 -0.04 0.93 0.43 1dz0A1 LEU 48 HD23 -0.09 0.01 -0.30 -0.04 0.89 0.47 1dz0A1 VAL 49 H -0.19 0.52 0.28 -0.55 8.24 8.30 1dz0A1 VAL 49 HA -0.05 0.22 0.92 -0.75 4.13 4.48 1dz0A1 VAL 49 HB -1.11 0.01 0.05 -0.04 2.12 1.02 1dz0A1 VAL 49 HG13 -0.12 0.00 -0.12 -0.04 0.97 0.69 1dz0A1 VAL 49 HG23 -0.09 -0.00 -0.14 -0.04 0.95 0.67 1dz0A1 LEU 50 H -0.06 0.64 0.31 -0.55 8.37 8.71 1dz0A1 LEU 50 HA 0.05 0.36 1.15 -0.75 4.35 5.16 1dz0A1 LEU 50 HB2 -0.09 -0.03 -0.13 -0.04 1.64 1.34 1dz0A1 LEU 50 HB3 -0.19 -0.08 0.12 -0.04 1.64 1.45 1dz0A1 LEU 50 HG -0.13 0.01 -0.29 -0.04 1.64 1.19 1dz0A1 LEU 50 HD13 0.06 0.05 -0.22 -0.04 0.93 0.78 1dz0A1 LEU 50 HD23 -0.71 -0.01 -0.21 -0.04 0.89 -0.09 1dz0A1 THR 51 H 0.21 0.67 0.34 -0.55 8.28 8.95 1dz0A1 THR 51 HA 0.11 0.16 0.86 -0.75 4.39 4.77 1dz0A1 THR 51 HB 0.11 -0.03 0.18 -0.04 4.32 4.54 1dz0A1 THR 51 HG23 0.19 -0.01 -0.30 -0.04 1.22 1.06 1dz0A1 LYS 52 H 0.08 0.19 0.23 -0.55 8.42 8.36 1dz0A1 LYS 52 HA -0.17 0.21 0.71 -0.75 4.32 4.32 1dz0A1 LYS 52 HB2 -0.04 -0.13 0.13 -0.04 1.87 1.79 1dz0A1 LYS 52 HB3 -0.14 -0.03 0.18 -0.04 1.79 1.75 1dz0A1 LYS 52 HG2 -0.19 0.06 0.10 -0.04 1.46 1.39 1dz0A1 LYS 52 HG3 0.04 0.05 0.13 -0.04 1.46 1.63 1dz0A1 LYS 52 HD2 -0.03 -0.04 0.06 -0.04 1.69 1.64 1dz0A1 LYS 52 HD3 -0.07 -0.02 0.06 -0.04 1.68 1.61 1dz0A1 LYS 52 HE2 -0.01 0.01 0.03 -0.04 2.99 2.98 1dz0A1 LYS 52 HE3 0.04 0.06 0.04 -0.04 2.99 3.09 1dz0A1 ASP 53 H -0.14 0.64 0.30 -0.55 8.40 8.66 1dz0A1 ASP 53 HA -0.02 0.07 0.27 -0.75 4.63 4.20 1dz0A1 ASP 53 HB2 -0.06 0.05 -0.09 -0.04 2.71 2.57 1dz0A1 ASP 53 HB3 -0.07 -0.02 0.07 -0.04 2.70 2.65 1dz0A1 ALA 54 H -0.08 0.10 -0.17 -0.55 8.40 7.70 1dz0A1 ALA 54 HA -0.07 0.10 0.36 -0.75 4.34 3.97 1dz0A1 ALA 54 HB3 -0.06 0.01 0.05 -0.04 1.41 1.38 1dz0A1 ASP 55 H -0.05 0.32 -0.36 -0.55 8.40 7.76 1dz0A1 ASP 55 HA -0.08 0.14 0.73 -0.75 4.63 4.66 1dz0A1 ASP 55 HB2 0.01 0.08 0.12 -0.04 2.71 2.88 1dz0A1 ASP 55 HB3 -0.01 -0.05 0.12 -0.04 2.70 2.72 1dz0A1 LYS 56 H -0.15 0.45 -0.33 -0.55 8.42 7.83 1dz0A1 LYS 56 HA -0.53 0.04 0.19 -0.75 4.32 3.26 1dz0A1 LYS 56 HB2 -0.26 0.11 0.10 -0.04 1.87 1.79 1dz0A1 LYS 56 HB3 -0.34 -0.06 0.12 -0.04 1.79 1.47 1dz0A1 LYS 56 HG2 -0.77 -0.05 -0.28 -0.04 1.46 0.32 1dz0A1 LYS 56 HG3 -1.33 -0.01 -0.11 -0.04 1.46 -0.03 1dz0A1 LYS 56 HD2 -0.05 0.08 -0.08 -0.04 1.69 1.59 1dz0A1 LYS 56 HD3 -0.11 0.00 -0.03 -0.04 1.68 1.50 1dz0A1 LYS 56 HE2 -0.16 -0.07 -0.03 -0.04 2.99 2.68 1dz0A1 LYS 56 HE3 0.26 0.01 -0.11 -0.04 2.99 3.11 1dz0A1 GLN 57 H -0.45 0.21 -0.05 -0.55 8.47 7.64 1dz0A1 GLN 57 HA -1.09 0.06 0.36 -0.75 4.36 2.93 1dz0A1 GLN 57 HB2 -0.69 0.05 0.07 -0.04 2.15 1.53 1dz0A1 GLN 57 HB3 -0.36 0.02 0.02 -0.04 2.02 1.66 1dz0A1 GLN 57 HG2 -0.35 -0.00 -0.18 -0.04 2.40 1.82 1dz0A1 GLN 57 HG3 -0.94 -0.02 0.02 -0.04 2.39 1.41 1dz0A1 GLN 57 HE21 0.07 0.02 -0.03 -0.04 6.97 7.00 1dz0A1 GLN 57 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.58 1dz0A1 ALA 58 H -0.24 0.17 -0.25 -0.55 8.40 7.53 1dz0A1 ALA 58 HA -0.14 0.05 0.46 -0.75 4.34 3.96 1dz0A1 ALA 58 HB3 -0.09 0.04 0.07 -0.04 1.41 1.38 1dz0A1 VAL 59 H -0.13 0.66 -0.11 -0.55 8.24 8.11 1dz0A1 VAL 59 HA -0.01 -0.02 0.40 -0.75 4.13 3.75 1dz0A1 VAL 59 HB 0.14 0.16 0.01 -0.04 2.12 2.39 1dz0A1 VAL 59 HG13 0.15 -0.01 -0.19 -0.04 0.97 0.88 1dz0A1 VAL 59 HG23 0.04 0.01 -0.08 -0.04 0.95 0.88 1dz0A1 ALA 60 H -0.24 0.58 -0.07 -0.55 8.40 8.12 1dz0A1 ALA 60 HA 0.13 0.09 0.44 -0.75 4.34 4.24 1dz0A1 ALA 60 HB3 -0.37 0.00 0.03 -0.04 1.41 1.03 1dz0A1 THR 61 H -0.22 0.59 -0.20 -0.55 8.28 7.90 1dz0A1 THR 61 HA -0.04 0.00 0.44 -0.75 4.39 4.04 1dz0A1 THR 61 HB -0.11 0.11 0.21 -0.04 4.32 4.48 1dz0A1 THR 61 HG23 -0.03 -0.02 -0.11 -0.04 1.22 1.02 1dz0A1 ASP 62 H -0.04 0.51 -0.08 -0.55 8.40 8.24 1dz0A1 ASP 62 HA -0.00 0.05 0.48 -0.75 4.63 4.40 1dz0A1 ASP 62 HB2 -0.01 0.06 0.10 -0.04 2.71 2.82 1dz0A1 ASP 62 HB3 -0.01 -0.05 -0.01 -0.04 2.70 2.59 1dz0A1 GLY 63 H 0.02 0.49 -0.29 -0.55 8.43 8.10 1dz0A1 GLY 63 HA2 0.04 -0.21 0.10 -0.51 4.01 3.43 1dz0A1 GLY 63 HA3 0.08 0.34 0.25 -0.51 4.01 4.17 1dz0A1 MET 64 H 0.06 0.49 -0.21 -0.55 8.47 8.26 1dz0A1 MET 64 HA 0.17 0.02 0.41 -0.75 4.52 4.37 1dz0A1 MET 64 HB2 0.01 0.04 0.15 -0.04 2.15 2.31 1dz0A1 MET 64 HB3 0.03 0.16 0.14 -0.04 2.03 2.31 1dz0A1 MET 64 HG2 0.03 0.00 -0.13 -0.04 2.63 2.49 1dz0A1 MET 64 HG3 -0.09 -0.05 0.11 -0.04 2.56 2.49 1dz0A1 MET 64 HE3 0.05 0.02 0.03 -0.04 2.10 2.15 1dz0A1 GLY 65 H 0.05 0.29 -0.46 -0.55 8.43 7.76 1dz0A1 GLY 65 HA2 0.04 0.02 0.37 -0.51 4.01 3.93 1dz0A1 GLY 65 HA3 0.02 0.01 0.27 -0.51 4.01 3.80 1dz0A1 ALA 66 H 0.05 0.47 -0.56 -0.55 8.40 7.81 1dz0A1 ALA 66 HA -0.03 0.05 0.56 -0.75 4.34 4.17 1dz0A1 ALA 66 HB3 -0.04 -0.01 -0.17 -0.04 1.41 1.15 1dz0A1 GLY 67 H -0.14 0.32 -0.16 -0.55 8.43 7.90 1dz0A1 GLY 67 HA2 -0.32 0.09 0.32 -0.51 4.01 3.59 1dz0A1 GLY 67 HA3 -0.22 0.14 0.63 -0.51 4.01 4.05 1dz0A1 LEU 68 H -0.41 0.20 0.15 -0.55 8.37 7.76 1dz0A1 LEU 68 HA -0.68 0.10 0.37 -0.75 4.35 3.38 1dz0A1 LEU 68 HB2 -0.10 0.03 0.16 -0.04 1.64 1.69 1dz0A1 LEU 68 HB3 -0.07 0.02 0.02 -0.04 1.64 1.57 1dz0A1 LEU 68 HG 0.28 0.07 -0.02 -0.04 1.64 1.93 1dz0A1 LEU 68 HD13 0.09 -0.01 -0.08 -0.04 0.93 0.89 1dz0A1 LEU 68 HD23 0.14 -0.00 -0.06 -0.04 0.89 0.92 1dz0A1 ALA 69 H -0.15 0.12 -0.06 -0.55 8.40 7.76 1dz0A1 ALA 69 HA -0.04 0.08 0.40 -0.75 4.34 4.03 1dz0A1 ALA 69 HB3 -0.05 0.03 0.06 -0.04 1.41 1.41 1dz0A1 GLN 70 H -0.17 0.17 -0.72 -0.55 8.47 7.20 1dz0A1 GLN 70 HA -0.03 0.16 0.74 -0.75 4.36 4.48 1dz0A1 GLN 70 HB2 -0.12 0.12 -0.23 -0.04 2.15 1.88 1dz0A1 GLN 70 HB3 -0.06 0.10 0.11 -0.04 2.02 2.14 1dz0A1 GLN 70 HG2 -0.05 -0.05 -0.09 -0.04 2.40 2.17 1dz0A1 GLN 70 HG3 -0.04 -0.01 0.06 -0.04 2.39 2.36 1dz0A1 GLN 70 HE21 -0.00 -0.02 -0.00 -0.04 6.97 6.90 1dz0A1 GLN 70 HE22 -0.02 -0.03 -0.09 -0.04 7.69 7.50 1dz0A1 ASP 71 H -0.08 0.54 -0.40 -0.55 8.40 7.91 1dz0A1 ASP 71 HA 0.07 -0.00 0.30 -0.75 4.63 4.24 1dz0A1 ASP 71 HB2 0.10 0.23 -0.10 -0.04 2.71 2.90 1dz0A1 ASP 71 HB3 0.15 -0.03 0.17 -0.04 2.70 2.95 1dz0A1 TYR 72 H -0.28 0.42 -0.38 -0.55 8.29 7.49 1dz0A1 TYR 72 HA -0.03 0.12 0.13 -0.75 4.56 4.02 1dz0A1 TYR 72 HB2 0.04 -0.05 -0.49 -0.04 3.06 2.53 1dz0A1 TYR 72 HB3 -0.00 0.13 -0.14 -0.04 2.98 2.93 1dz0A1 TYR 72 HD2 -0.01 0.08 -0.11 -0.04 7.15 7.07 1dz0A1 TYR 72 HE2 -0.17 0.08 0.02 -0.04 6.85 6.74 1dz0A1 VAL 73 H -0.05 0.48 -0.41 -0.55 8.24 7.71 1dz0A1 VAL 73 HA -0.05 0.07 0.73 -0.75 4.13 4.12 1dz0A1 VAL 73 HB -0.43 0.07 -0.04 -0.04 2.12 1.68 1dz0A1 VAL 73 HG13 -0.27 0.01 -0.15 -0.04 0.97 0.53 1dz0A1 VAL 73 HG23 -0.41 0.04 -0.20 -0.04 0.95 0.34 1dz0A1 LYS 74 H -0.02 0.10 -0.06 -0.55 8.42 7.88 1dz0A1 LYS 74 HA -0.02 0.04 0.41 -0.75 4.32 3.99 1dz0A1 LYS 74 HB2 -0.00 0.04 -0.12 -0.04 1.87 1.74 1dz0A1 LYS 74 HB3 -0.01 -0.10 0.00 -0.04 1.79 1.65 1dz0A1 LYS 74 HG2 -0.00 0.09 -0.20 -0.04 1.46 1.31 1dz0A1 LYS 74 HG3 -0.01 0.01 -0.01 -0.04 1.46 1.41 1dz0A1 LYS 74 HD2 -0.00 0.03 -0.04 -0.04 1.69 1.63 1dz0A1 LYS 74 HD3 -0.00 -0.04 -0.06 -0.04 1.68 1.53 1dz0A1 LYS 74 HE2 -0.00 0.05 -0.06 -0.04 2.99 2.94 1dz0A1 LYS 74 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1dz0A1 ALA 75 H -0.01 0.10 0.18 -0.55 8.40 8.13 1dz0A1 ALA 75 HA 0.02 0.04 0.44 -0.75 4.34 4.09 1dz0A1 ALA 75 HB3 0.01 0.01 0.11 -0.04 1.41 1.49 1dz0A1 GLY 76 H 0.04 0.13 0.16 -0.55 8.43 8.21 1dz0A1 GLY 76 HA2 0.03 0.04 0.27 -0.51 4.01 3.84 1dz0A1 GLY 76 HA3 0.02 0.03 0.32 -0.51 4.01 3.87 1dz0A1 ASP 77 H 0.02 0.27 -0.13 -0.55 8.40 8.01 1dz0A1 ASP 77 HA 0.01 0.05 0.48 -0.75 4.63 4.41 1dz0A1 ASP 77 HB2 -0.00 0.25 0.04 -0.04 2.71 2.95 1dz0A1 ASP 77 HB3 0.01 -0.03 0.11 -0.04 2.70 2.75 1dz0A1 THR 78 H 0.01 0.18 0.19 -0.55 8.28 8.12 1dz0A1 THR 78 HA 0.02 0.18 0.44 -0.75 4.39 4.27 1dz0A1 THR 78 HB 0.02 0.01 0.09 -0.04 4.32 4.39 1dz0A1 THR 78 HG23 0.01 0.04 0.05 -0.04 1.22 1.28 1dz0A1 ARG 79 H 0.02 0.00 -0.35 -0.55 8.46 7.58 1dz0A1 ARG 79 HA 0.03 0.17 0.73 -0.75 4.34 4.51 1dz0A1 ARG 79 HB2 0.02 0.01 -0.05 -0.04 1.90 1.84 1dz0A1 ARG 79 HB3 0.02 -0.06 0.10 -0.04 1.80 1.83 1dz0A1 ARG 79 HG2 0.00 0.03 -0.03 -0.04 1.67 1.64 1dz0A1 ARG 79 HG3 0.01 -0.06 -0.07 -0.04 1.67 1.51 1dz0A1 ARG 79 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.13 1dz0A1 ARG 79 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.16 1dz0A1 VAL 80 H 0.04 0.33 -0.34 -0.55 8.24 7.72 1dz0A1 VAL 80 HA 0.05 0.16 0.89 -0.75 4.13 4.48 1dz0A1 VAL 80 HB 0.05 0.00 -0.06 -0.04 2.12 2.08 1dz0A1 VAL 80 HG13 0.03 -0.04 -0.12 -0.04 0.97 0.80 1dz0A1 VAL 80 HG23 0.08 0.10 -0.01 -0.04 0.95 1.08 1dz0A1 ILE 81 H -0.01 0.64 0.35 -0.55 8.25 8.68 1dz0A1 ILE 81 HA -0.03 0.08 0.51 -0.75 4.18 3.99 1dz0A1 ILE 81 HB -0.22 0.00 0.03 -0.04 1.89 1.66 1dz0A1 ILE 81 HG12 -0.01 0.04 -0.05 -0.04 1.49 1.43 1dz0A1 ILE 81 HG13 0.02 0.02 0.01 -0.04 1.21 1.22 1dz0A1 ILE 81 HG23 -0.31 -0.02 -0.13 -0.04 0.93 0.42 1dz0A1 ILE 81 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.70 1dz0A1 ALA 82 H -0.06 0.28 0.15 -0.55 8.40 8.22 1dz0A1 ALA 82 HA -0.01 0.16 0.55 -0.75 4.34 4.29 1dz0A1 ALA 82 HB3 -0.07 0.01 -0.22 -0.04 1.41 1.09 1dz0A1 HIS 83 H -0.13 0.33 0.17 -0.55 8.41 8.24 1dz0A1 HIS 83 HA -0.03 0.22 0.58 -0.75 4.63 4.64 1dz0A1 HIS 83 HB2 -0.02 0.07 0.26 -0.04 3.26 3.53 1dz0A1 HIS 83 HB3 -0.03 -0.07 -0.16 -0.04 3.20 2.90 1dz0A1 HIS 83 HD2 0.01 -0.04 -0.14 -0.04 6.97 6.75 1dz0A1 HIS 83 HE1 0.03 -0.03 -0.16 -0.04 7.75 7.54 1dz0A1 THR 84 H 0.12 0.39 0.27 -0.55 8.28 8.52 1dz0A1 THR 84 HA -0.03 0.16 0.75 -0.75 4.39 4.51 1dz0A1 THR 84 HB 0.06 -0.07 0.09 -0.04 4.32 4.35 1dz0A1 THR 84 HG23 0.02 0.01 -0.19 -0.04 1.22 1.02 1dz0A1 LYS 85 H 0.07 0.05 0.12 -0.55 8.42 8.10 1dz0A1 LYS 85 HA 0.17 0.18 0.62 -0.75 4.32 4.53 1dz0A1 LYS 85 HB2 0.08 0.02 0.12 -0.04 1.87 2.05 1dz0A1 LYS 85 HB3 0.06 0.00 0.08 -0.04 1.79 1.89 1dz0A1 LYS 85 HG2 0.08 -0.10 -0.16 -0.04 1.46 1.24 1dz0A1 LYS 85 HG3 0.07 0.14 -0.18 -0.04 1.46 1.44 1dz0A1 LYS 85 HD2 0.03 -0.04 0.07 -0.04 1.69 1.71 1dz0A1 LYS 85 HD3 0.04 0.02 0.02 -0.04 1.68 1.72 1dz0A1 LYS 85 HE2 0.03 0.01 0.02 -0.04 2.99 3.01 1dz0A1 LYS 85 HE3 0.04 0.02 0.03 -0.04 2.99 3.04 1dz0A1 VAL 86 H 0.14 0.11 0.11 -0.55 8.24 8.05 1dz0A1 VAL 86 HA 0.19 0.25 0.55 -0.75 4.13 4.36 1dz0A1 VAL 86 HB 0.19 -0.02 0.09 -0.04 2.12 2.34 1dz0A1 VAL 86 HG13 0.27 -0.02 -0.23 -0.04 0.97 0.95 1dz0A1 VAL 86 HG23 0.34 0.00 -0.24 -0.04 0.95 1.01 1dz0A1 ILE 87 H 0.16 0.69 0.32 -0.55 8.25 8.87 1dz0A1 ILE 87 HA 0.07 0.15 0.91 -0.75 4.18 4.56 1dz0A1 ILE 87 HB 0.10 0.03 -0.06 -0.04 1.89 1.92 1dz0A1 ILE 87 HG12 0.18 0.20 0.01 -0.04 1.49 1.84 1dz0A1 ILE 87 HG13 0.27 -0.06 -0.16 -0.04 1.21 1.22 1dz0A1 ILE 87 HG23 0.08 0.01 -0.30 -0.04 0.93 0.68 1dz0A1 ILE 87 HD13 0.15 -0.02 -0.33 -0.04 0.88 0.64 1dz0A1 GLY 88 H -0.01 0.14 0.11 -0.55 8.43 8.13 1dz0A1 GLY 88 HA2 -0.18 0.20 0.68 -0.51 4.01 4.20 1dz0A1 GLY 88 HA3 -0.13 -0.12 0.33 -0.51 4.01 3.58 1dz0A1 GLY 89 H -0.46 0.56 0.08 -0.55 8.43 8.06 1dz0A1 GLY 89 HA2 -0.57 -0.01 0.26 -0.51 4.01 3.18 1dz0A1 GLY 89 HA3 -0.30 -0.00 0.05 -0.51 4.01 3.25 1dz0A1 GLY 90 H -0.01 0.44 0.24 -0.55 8.43 8.55 1dz0A1 GLY 90 HA2 0.01 0.01 0.39 -0.51 4.01 3.91 1dz0A1 GLY 90 HA3 -0.02 0.03 0.51 -0.51 4.01 4.02 1dz0A1 GLU 91 H 0.00 0.24 -0.17 -0.55 8.60 8.13 1dz0A1 GLU 91 HA 0.02 0.20 0.91 -0.75 4.29 4.67 1dz0A1 GLU 91 HB2 0.03 0.06 0.02 -0.04 2.09 2.16 1dz0A1 GLU 91 HB3 0.03 -0.05 0.17 -0.04 1.99 2.10 1dz0A1 GLU 91 HG2 0.00 0.04 -0.08 -0.04 2.34 2.26 1dz0A1 GLU 91 HG3 -0.02 0.14 -0.31 -0.04 2.34 2.11 1dz0A1 SER 92 H 0.04 0.30 0.27 -0.55 8.46 8.53 1dz0A1 SER 92 HA 0.08 0.12 0.70 -0.75 4.49 4.64 1dz0A1 SER 92 HB2 0.05 0.13 0.18 -0.04 3.95 4.27 1dz0A1 SER 92 HB3 0.05 0.03 -0.15 -0.04 3.93 3.81 1dz0A1 ASP 93 H 0.07 0.65 0.42 -0.55 8.40 8.99 1dz0A1 ASP 93 HA 0.04 0.11 0.69 -0.75 4.63 4.71 1dz0A1 ASP 93 HB2 0.06 0.07 -0.24 -0.04 2.71 2.56 1dz0A1 ASP 93 HB3 0.06 -0.03 -0.00 -0.04 2.70 2.69 1dz0A1 SER 94 H 0.02 0.25 0.27 -0.55 8.46 8.46 1dz0A1 SER 94 HA -0.02 0.34 1.13 -0.75 4.49 5.19 1dz0A1 SER 94 HB2 0.03 -0.03 0.03 -0.04 3.95 3.94 1dz0A1 SER 94 HB3 -0.07 0.02 -0.02 -0.04 3.93 3.82 1dz0A1 VAL 95 H -0.11 0.60 0.32 -0.55 8.24 8.51 1dz0A1 VAL 95 HA -0.04 0.14 0.74 -0.75 4.13 4.22 1dz0A1 VAL 95 HB -0.04 0.03 -0.26 -0.04 2.12 1.81 1dz0A1 VAL 95 HG13 0.04 -0.02 -0.20 -0.04 0.97 0.76 1dz0A1 VAL 95 HG23 -0.03 0.00 0.05 -0.04 0.95 0.92 1dz0A1 THR 96 H -0.02 0.23 0.18 -0.55 8.28 8.13 1dz0A1 THR 96 HA -0.10 0.34 1.15 -0.75 4.39 5.02 1dz0A1 THR 96 HB -0.04 -0.01 0.11 -0.04 4.32 4.33 1dz0A1 THR 96 HG23 -0.11 0.00 -0.14 -0.04 1.22 0.93 1dz0A1 PHE 97 H -0.32 0.65 0.33 -0.55 8.34 8.45 1dz0A1 PHE 97 HA -0.01 0.20 0.86 -0.75 4.62 4.91 1dz0A1 PHE 97 HB2 -0.01 0.05 0.04 -0.04 3.15 3.19 1dz0A1 PHE 97 HB3 -0.01 0.02 -0.21 -0.04 3.06 2.82 1dz0A1 PHE 97 HD2 -0.01 0.10 -0.40 -0.04 7.28 6.93 1dz0A1 PHE 97 HE2 0.00 -0.01 -0.30 -0.04 7.38 7.03 1dz0A1 PHE 97 HZ -0.21 -0.02 -0.26 -0.04 7.32 6.79 1dz0A1 ASP 98 H 0.18 0.21 0.16 -0.55 8.40 8.40 1dz0A1 ASP 98 HA -0.01 0.16 0.73 -0.75 4.63 4.76 1dz0A1 ASP 98 HB2 0.07 0.05 0.20 -0.04 2.71 2.99 1dz0A1 ASP 98 HB3 0.07 -0.11 0.04 -0.04 2.70 2.65 1dz0A1 VAL 99 H -0.04 0.66 0.22 -0.55 8.24 8.53 1dz0A1 VAL 99 HA 0.09 0.04 0.18 -0.75 4.13 3.69 1dz0A1 VAL 99 HB -0.02 0.12 -0.07 -0.04 2.12 2.10 1dz0A1 VAL 99 HG13 -0.03 0.01 -0.13 -0.04 0.97 0.78 1dz0A1 VAL 99 HG23 -0.12 -0.02 -0.49 -0.04 0.95 0.28 1dz0A1 SER 100 H 0.03 0.08 -0.23 -0.55 8.46 7.79 1dz0A1 SER 100 HA 0.02 0.14 0.39 -0.75 4.49 4.29 1dz0A1 SER 100 HB2 0.02 0.02 0.08 -0.04 3.95 4.04 1dz0A1 SER 100 HB3 0.02 0.00 0.10 -0.04 3.93 4.01 1dz0A1 LYS 101 H 0.07 0.36 -0.55 -0.55 8.42 7.75 1dz0A1 LYS 101 HA 0.04 0.05 0.35 -0.75 4.32 4.01 1dz0A1 LYS 101 HB2 0.09 0.19 0.03 -0.04 1.87 2.14 1dz0A1 LYS 101 HB3 0.01 -0.04 0.10 -0.04 1.79 1.81 1dz0A1 LYS 101 HG2 0.04 -0.01 -0.01 -0.04 1.46 1.44 1dz0A1 LYS 101 HG3 0.07 -0.09 0.04 -0.04 1.46 1.44 1dz0A1 LYS 101 HD2 0.05 -0.04 0.06 -0.04 1.69 1.72 1dz0A1 LYS 101 HD3 0.06 0.01 0.08 -0.04 1.68 1.79 1dz0A1 LYS 101 HE2 0.01 -0.04 0.04 -0.04 2.99 2.96 1dz0A1 LYS 101 HE3 0.03 -0.03 0.03 -0.04 2.99 2.98 1dz0A1 ILE 102 H 0.01 0.51 -0.64 -0.55 8.25 7.58 1dz0A1 ILE 102 HA -0.24 0.06 0.72 -0.75 4.18 3.96 1dz0A1 ILE 102 HB -0.04 0.22 0.02 -0.04 1.89 2.05 1dz0A1 ILE 102 HG12 0.01 -0.01 -0.35 -0.04 1.49 1.11 1dz0A1 ILE 102 HG13 -0.02 -0.06 -0.22 -0.04 1.21 0.86 1dz0A1 ILE 102 HG23 -0.26 -0.03 -0.21 -0.04 0.93 0.39 1dz0A1 ILE 102 HD13 -0.91 0.04 -0.21 -0.04 0.88 -0.24 1dz0A1 ALA 103 H 0.31 0.15 0.11 -0.55 8.40 8.42 1dz0A1 ALA 103 HA 0.07 0.21 0.94 -0.75 4.34 4.80 1dz0A1 ALA 103 HB3 0.11 0.02 0.02 -0.04 1.41 1.51 1dz0A1 ALA 104 H 0.05 0.16 0.15 -0.55 8.40 8.22 1dz0A1 ALA 104 HA 0.06 0.07 0.56 -0.75 4.34 4.28 1dz0A1 ALA 104 HB3 0.03 0.02 0.11 -0.04 1.41 1.52 1dz0A1 GLY 105 H 0.05 0.21 0.23 -0.55 8.43 8.37 1dz0A1 GLY 105 HA2 0.02 0.01 0.40 -0.51 4.01 3.93 1dz0A1 GLY 105 HA3 0.02 0.09 0.48 -0.51 4.01 4.09 1dz0A1 GLU 106 H 0.07 0.24 -0.83 -0.55 8.60 7.54 1dz0A1 GLU 106 HA -0.08 0.04 0.57 -0.75 4.29 4.06 1dz0A1 GLU 106 HB2 0.11 0.17 0.02 -0.04 2.09 2.35 1dz0A1 GLU 106 HB3 -0.41 -0.03 -0.06 -0.04 1.99 1.45 1dz0A1 GLU 106 HG2 -0.05 0.02 0.00 -0.04 2.34 2.27 1dz0A1 GLU 106 HG3 -0.00 0.00 0.01 -0.04 2.34 2.31 1dz0A1 ASN 107 H -0.25 0.10 0.23 -0.55 8.53 8.07 1dz0A1 ASN 107 HA -0.04 0.26 1.06 -0.75 4.76 5.29 1dz0A1 ASN 107 HB2 -0.11 -0.07 0.21 -0.04 2.88 2.88 1dz0A1 ASN 107 HB3 -0.07 -0.01 0.03 -0.04 2.79 2.70 1dz0A1 ASN 107 HD21 0.01 -0.00 -0.01 -0.04 7.03 6.98 1dz0A1 ASN 107 HD22 0.01 0.03 0.09 -0.04 7.74 7.84 1dz0A1 TYR 108 H 0.14 0.48 0.35 -0.55 8.29 8.71 1dz0A1 TYR 108 HA 0.02 0.03 1.13 -0.75 4.56 4.99 1dz0A1 TYR 108 HB2 0.02 0.13 0.08 -0.04 3.06 3.26 1dz0A1 TYR 108 HB3 0.01 0.06 -0.01 -0.04 2.98 3.01 1dz0A1 TYR 108 HD2 -0.01 0.10 -0.20 -0.04 7.15 7.00 1dz0A1 TYR 108 HE2 -0.01 0.14 -0.02 -0.04 6.85 6.92 1dz0A1 ALA 109 H 0.18 0.62 0.25 -0.55 8.40 8.90 1dz0A1 ALA 109 HA 0.07 0.37 1.16 -0.75 4.34 5.18 1dz0A1 ALA 109 HB3 0.11 -0.01 0.01 -0.04 1.41 1.48 1dz0A1 TYR 110 H -0.12 0.55 0.28 -0.55 8.29 8.45 1dz0A1 TYR 110 HA 0.02 0.46 1.00 -0.75 4.56 5.29 1dz0A1 TYR 110 HB2 -0.06 -0.03 -0.04 -0.04 3.06 2.90 1dz0A1 TYR 110 HB3 -0.00 -0.04 -0.09 -0.04 2.98 2.80 1dz0A1 TYR 110 HD2 -0.14 -0.00 -0.35 -0.04 7.15 6.61 1dz0A1 TYR 110 HE2 -0.20 0.09 -0.33 -0.04 6.85 6.37 1dz0A1 PHE 111 H -0.27 0.50 0.34 -0.55 8.34 8.36 1dz0A1 PHE 111 HA 0.43 0.22 0.65 -0.75 4.62 5.16 1dz0A1 PHE 111 HB2 0.24 0.09 0.14 -0.04 3.15 3.58 1dz0A1 PHE 111 HB3 0.17 0.02 -0.01 -0.04 3.06 3.20 1dz0A1 PHE 111 HD2 0.14 0.02 -0.54 -0.04 7.28 6.87 1dz0A1 PHE 111 HE2 0.03 -0.02 -0.22 -0.04 7.38 7.13 1dz0A1 PHE 111 HZ -0.00 -0.03 -0.20 -0.04 7.32 7.04 1dz0A1 CYS 112 H 0.37 0.47 0.17 -0.55 8.50 8.96 1dz0A1 CYS 112 HA 0.22 0.08 0.58 -0.75 4.58 4.71 1dz0A1 CYS 112 HB2 0.14 0.09 0.05 -0.04 2.97 3.21 1dz0A1 CYS 112 HB3 0.21 0.05 0.07 -0.04 2.97 3.26 1dz0A1 SER 113 H 0.18 0.16 -0.02 -0.55 8.46 8.23 1dz0A1 SER 113 HA 0.35 0.12 0.75 -0.75 4.49 4.95 1dz0A1 SER 113 HB2 0.18 0.07 0.16 -0.04 3.95 4.31 1dz0A1 SER 113 HB3 0.25 -0.08 -0.06 -0.04 3.93 4.00 1dz0A1 PHE 114 H 0.24 -0.04 -0.33 -0.55 8.34 7.66 1dz0A1 PHE 114 HA -0.57 0.09 0.36 -0.75 4.62 3.74 1dz0A1 PHE 114 HB2 -0.10 -0.09 -0.16 -0.04 3.15 2.75 1dz0A1 PHE 114 HB3 -0.53 -0.01 -0.03 -0.04 3.06 2.44 1dz0A1 PHE 114 HD2 -0.57 -0.03 -0.23 -0.04 7.28 6.42 1dz0A1 PHE 114 HE2 -0.02 0.07 -0.07 -0.04 7.38 7.32 1dz0A1 PHE 114 HZ -0.02 0.09 -0.34 -0.04 7.32 7.01 1dz0A1 PRO 115 HA -0.15 -0.05 0.40 -0.51 4.44 4.13 1dz0A1 PRO 115 HB2 -0.29 0.04 0.04 -0.04 2.28 2.03 1dz0A1 PRO 115 HB3 -0.29 0.03 0.12 -0.04 2.02 1.84 1dz0A1 PRO 115 HG2 -1.43 0.04 0.05 -0.04 2.03 0.65 1dz0A1 PRO 115 HG3 -0.83 0.04 0.09 -0.04 2.03 1.28 1dz0A1 PRO 115 HD2 -2.46 0.02 0.19 -0.04 3.68 1.38 1dz0A1 PRO 115 HD3 -1.60 0.20 0.19 -0.04 3.65 2.40 1dz0A1 GLY 116 H 0.11 0.11 0.10 -0.55 8.43 8.21 1dz0A1 GLY 116 HA2 -0.01 -0.03 0.35 -0.51 4.01 3.81 1dz0A1 GLY 116 HA3 0.06 0.14 0.40 -0.51 4.01 4.09 1dz0A1 HIS 117 H 0.24 0.68 -0.42 -0.55 8.41 8.37 1dz0A1 HIS 117 HA -0.02 0.10 0.41 -0.75 4.63 4.37 1dz0A1 HIS 117 HB2 0.21 0.11 -0.02 -0.04 3.26 3.52 1dz0A1 HIS 117 HB3 0.08 -0.11 0.02 -0.04 3.20 3.15 1dz0A1 HIS 117 HD2 0.13 -0.02 -0.19 -0.04 6.97 6.84 1dz0A1 HIS 117 HE1 -0.50 -0.03 -0.20 -0.04 7.75 6.98 1dz0A1 TRP 118 H 0.38 0.11 -0.13 -0.55 7.97 7.77 1dz0A1 TRP 118 HA 0.16 0.12 0.41 -0.75 4.62 4.55 1dz0A1 TRP 118 HB2 -0.05 -0.03 -0.04 -0.04 3.23 3.08 1dz0A1 TRP 118 HB3 0.15 0.11 0.06 -0.04 3.23 3.50 1dz0A1 TRP 118 HD1 0.02 -0.01 -0.08 -0.04 7.22 7.12 1dz0A1 TRP 118 HE1 -0.02 0.00 -0.05 -0.04 10.20 10.09 1dz0A1 TRP 118 HE3 -0.10 0.03 -0.38 -0.04 7.59 7.10 1dz0A1 TRP 118 HZ2 -0.03 0.01 -0.04 -0.04 7.44 7.34 1dz0A1 TRP 118 HZ3 -0.07 0.02 -0.09 -0.04 7.13 6.94 1dz0A1 TRP 118 HH2 -0.05 0.01 -0.04 -0.04 7.19 7.07 1dz0A1 ALA 119 H -0.96 0.18 -0.34 -0.55 8.40 6.73 1dz0A1 ALA 119 HA -0.70 0.05 0.39 -0.75 4.34 3.33 1dz0A1 ALA 119 HB3 -0.90 0.01 0.05 -0.04 1.41 0.53 1dz0A1 MET 120 H -0.17 0.33 -0.30 -0.55 8.47 7.79 1dz0A1 MET 120 HA -0.12 0.18 1.03 -0.75 4.52 4.86 1dz0A1 MET 120 HB2 -0.17 0.01 0.11 -0.04 2.15 2.06 1dz0A1 MET 120 HB3 -0.14 0.14 0.14 -0.04 2.03 2.12 1dz0A1 MET 120 HG2 -0.12 0.00 0.05 -0.04 2.63 2.52 1dz0A1 MET 120 HG3 -0.17 -0.08 -0.21 -0.04 2.56 2.06 1dz0A1 MET 120 HE3 -0.09 0.04 0.07 -0.04 2.10 2.07 1dz0A1 MET 121 H -0.05 0.40 0.13 -0.55 8.47 8.40 1dz0A1 MET 121 HA -0.23 0.15 1.03 -0.75 4.52 4.71 1dz0A1 MET 121 HB2 -0.14 -0.05 0.15 -0.04 2.15 2.07 1dz0A1 MET 121 HB3 -0.99 -0.08 -0.03 -0.04 2.03 0.90 1dz0A1 MET 121 HG2 -0.44 0.03 -0.52 -0.04 2.63 1.66 1dz0A1 MET 121 HG3 -0.26 0.09 -0.17 -0.04 2.56 2.19 1dz0A1 MET 121 HE3 -0.99 -0.02 -0.19 -0.04 2.10 0.86 1dz0A1 LYS 122 H 0.07 0.36 0.17 -0.55 8.42 8.46 1dz0A1 LYS 122 HA 0.29 0.23 0.92 -0.75 4.32 5.00 1dz0A1 LYS 122 HB2 0.18 0.11 -0.30 -0.04 1.87 1.81 1dz0A1 LYS 122 HB3 0.07 -0.03 -0.09 -0.04 1.79 1.69 1dz0A1 LYS 122 HG2 0.10 0.13 0.24 -0.04 1.46 1.89 1dz0A1 LYS 122 HG3 0.23 -0.08 -0.01 -0.04 1.46 1.56 1dz0A1 LYS 122 HD2 0.04 -0.10 -0.03 -0.04 1.69 1.56 1dz0A1 LYS 122 HD3 0.07 -0.01 -0.07 -0.04 1.68 1.63 1dz0A1 LYS 122 HE2 0.01 -0.00 -0.20 -0.04 2.99 2.75 1dz0A1 LYS 122 HE3 -0.05 0.11 -0.18 -0.04 2.99 2.82 1dz0A1 GLY 123 H -0.41 0.57 0.44 -0.55 8.43 8.48 1dz0A1 GLY 123 HA2 -0.20 0.19 0.86 -0.51 4.01 4.35 1dz0A1 GLY 123 HA3 -0.90 -0.01 0.27 -0.51 4.01 2.87 1dz0A1 THR 124 H -0.08 0.62 0.40 -0.55 8.28 8.68 1dz0A1 THR 124 HA 0.00 0.31 1.19 -0.75 4.39 5.15 1dz0A1 THR 124 HB 0.04 -0.04 0.21 -0.04 4.32 4.48 1dz0A1 THR 124 HG23 0.06 0.00 -0.04 -0.04 1.22 1.19 1dz0A1 LEU 125 H 0.18 0.62 0.28 -0.55 8.37 8.90 1dz0A1 LEU 125 HA 0.15 0.35 0.98 -0.75 4.35 5.07 1dz0A1 LEU 125 HB2 0.29 -0.03 -0.19 -0.04 1.64 1.66 1dz0A1 LEU 125 HB3 0.17 -0.05 -0.10 -0.04 1.64 1.62 1dz0A1 LEU 125 HG -0.05 0.07 -0.10 -0.04 1.64 1.52 1dz0A1 LEU 125 HD13 -0.00 -0.01 -0.23 -0.04 0.93 0.64 1dz0A1 LEU 125 HD23 -0.12 -0.01 -0.39 -0.04 0.89 0.33 1dz0A1 LYS 126 H 0.03 0.52 0.32 -0.55 8.42 8.72 1dz0A1 LYS 126 HA 0.14 0.10 0.52 -0.75 4.32 4.33 1dz0A1 LYS 126 HB2 0.09 0.05 0.17 -0.04 1.87 2.13 1dz0A1 LYS 126 HB3 0.10 0.06 -0.14 -0.04 1.79 1.77 1dz0A1 LYS 126 HG2 0.04 -0.05 -0.06 -0.04 1.46 1.35 1dz0A1 LYS 126 HG3 0.04 0.05 -0.20 -0.04 1.46 1.30 1dz0A1 LYS 126 HD2 0.04 -0.01 -0.09 -0.04 1.69 1.58 1dz0A1 LYS 126 HD3 0.05 0.02 -0.15 -0.04 1.68 1.56 1dz0A1 LYS 126 HE2 0.04 -0.03 -0.16 -0.04 2.99 2.80 1dz0A1 LYS 126 HE3 0.05 -0.01 -0.12 -0.04 2.99 2.86 1dz0A1 LEU 127 H 0.06 0.20 0.13 -0.55 8.37 8.21 1dz0A1 LEU 127 HA -0.05 0.22 0.70 -0.75 4.35 4.46 1dz0A1 LEU 127 HB2 -0.00 0.02 -0.10 -0.04 1.64 1.51 1dz0A1 LEU 127 HB3 0.03 -0.11 0.02 -0.04 1.64 1.53 1dz0A1 LEU 127 HG -0.01 -0.03 -0.13 -0.04 1.64 1.43 1dz0A1 LEU 127 HD13 -0.04 0.04 -0.18 -0.04 0.93 0.71 1dz0A1 LEU 127 HD23 0.01 -0.00 -0.12 -0.04 0.89 0.74 1dz0A1 GLY 128 H -0.02 0.66 0.16 -0.55 8.43 8.69 1dz0A1 GLY 128 HA2 0.01 0.00 0.42 -0.51 4.01 3.93 1dz0A1 GLY 128 HA3 0.01 0.07 0.29 -0.51 4.01 3.87 1dz0A1 SER 129 H 0.01 0.29 0.05 -0.55 8.46 8.26 1dz0A1 SER 129 HA 0.01 0.24 0.50 -0.75 4.49 4.49 1dz0A1 SER 129 HB2 0.00 0.05 0.04 -0.04 3.95 4.00 1dz0A1 SER 129 HB3 0.01 0.09 0.09 -0.04 3.93 4.07