============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TRP 4 1.040 -1.409 0.515 -5.998 -99.200 -91.000 TRP6 4 1.020 -2.984 0.170 -4.277 -99.200 -91.000 TYR 5 0.840 5.813 5.428 -2.863 -99.200 -91.000 HIS 8 0.900 9.439 -5.664 4.335 -99.200 -91.000 PHE 28 1.000 -0.079 14.263 12.795 -99.200 -91.000 PHE 35 1.000 -4.458 9.767 -4.208 -99.200 -91.000 PHE 61 1.000 2.409 -10.327 -1.782 -99.200 -91.000 TYR 64 0.840 6.314 -7.341 1.989 -99.200 -91.000 PHE 66 1.000 0.803 -5.343 -1.302 -99.200 -91.000 TRP 81 1.040 9.169 7.410 3.952 -99.200 -91.000 TRP6 81 1.020 8.036 5.387 3.515 -99.200 -91.000 PHE 93 1.000 15.318 1.053 5.607 -99.200 -91.000 HIS 110 0.900 -0.359 -10.936 -11.641 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nz8A1 SER 2 HA -0.01 -0.04 0.22 -0.75 4.49 3.91 1nz8A1 SER 2 HB2 -0.03 -0.02 0.06 -0.04 3.95 3.92 1nz8A1 SER 2 HB3 -0.03 -0.02 -0.01 -0.04 3.93 3.82 1nz8A1 ILE 3 H -0.04 0.14 0.07 -0.55 8.25 7.87 1nz8A1 ILE 3 HA 0.06 0.04 0.60 -0.75 4.18 4.12 1nz8A1 ILE 3 HB 0.15 0.25 0.17 -0.04 1.89 2.43 1nz8A1 ILE 3 HG12 -0.14 -0.05 -0.28 -0.04 1.49 0.98 1nz8A1 ILE 3 HG13 -0.08 0.03 -0.04 -0.04 1.21 1.08 1nz8A1 ILE 3 HG23 -0.07 -0.01 0.02 -0.04 0.93 0.83 1nz8A1 ILE 3 HD13 -0.10 -0.01 -0.03 -0.04 0.88 0.70 1nz8A1 GLU 4 H 0.03 0.62 0.31 -0.55 8.60 9.01 1nz8A1 GLU 4 HA 0.01 0.13 0.62 -0.75 4.29 4.30 1nz8A1 GLU 4 HB2 0.00 0.07 -0.30 -0.04 2.09 1.82 1nz8A1 GLU 4 HB3 -0.15 -0.11 -0.12 -0.04 1.99 1.57 1nz8A1 GLU 4 HG2 -0.26 -0.05 -0.05 -0.04 2.34 1.94 1nz8A1 GLU 4 HG3 -0.04 -0.11 0.14 -0.04 2.34 2.29 1nz8A1 TRP 5 H 0.17 0.22 0.09 -0.55 7.97 7.91 1nz8A1 TRP 5 HA 0.09 0.21 0.64 -0.75 4.62 4.80 1nz8A1 TRP 5 HB2 -0.10 -0.00 0.14 -0.04 3.23 3.23 1nz8A1 TRP 5 HB3 -0.04 -0.01 -0.08 -0.04 3.23 3.07 1nz8A1 TRP 5 HD1 -0.04 0.03 -0.09 -0.04 7.22 7.08 1nz8A1 TRP 5 HE1 -0.00 0.06 -0.10 -0.04 10.20 10.11 1nz8A1 TRP 5 HE3 0.15 -0.05 -0.54 -0.04 7.59 7.11 1nz8A1 TRP 5 HZ2 0.04 0.06 -0.06 -0.04 7.44 7.44 1nz8A1 TRP 5 HZ3 0.14 -0.06 -0.23 -0.04 7.13 6.95 1nz8A1 TRP 5 HH2 0.08 0.01 -0.06 -0.04 7.19 7.18 1nz8A1 TYR 6 H 0.30 0.64 0.36 -0.55 8.29 9.04 1nz8A1 TYR 6 HA 0.11 0.00 0.59 -0.75 4.56 4.51 1nz8A1 TYR 6 HB2 0.07 0.05 0.24 -0.04 3.06 3.37 1nz8A1 TYR 6 HB3 0.09 0.02 -0.02 -0.04 2.98 3.03 1nz8A1 TYR 6 HD2 -0.13 0.05 -0.03 -0.04 7.15 6.99 1nz8A1 TYR 6 HE2 -0.17 -0.01 -0.05 -0.04 6.85 6.57 1nz8A1 ALA 7 H 0.22 0.27 0.06 -0.55 8.40 8.40 1nz8A1 ALA 7 HA 0.39 0.46 1.05 -0.75 4.34 5.49 1nz8A1 ALA 7 HB3 0.41 -0.00 0.01 -0.04 1.41 1.79 1nz8A1 VAL 8 H 0.28 0.40 0.30 -0.55 8.24 8.67 1nz8A1 VAL 8 HA 0.39 0.14 0.96 -0.75 4.13 4.86 1nz8A1 VAL 8 HB 0.18 0.05 0.01 -0.04 2.12 2.32 1nz8A1 VAL 8 HG13 0.20 0.04 0.16 -0.04 0.97 1.33 1nz8A1 VAL 8 HG23 0.54 0.01 -0.23 -0.04 0.95 1.22 1nz8A1 HIS 9 H 0.31 0.10 0.20 -0.55 8.41 8.47 1nz8A1 HIS 9 HA -0.24 0.46 0.86 -0.75 4.63 4.95 1nz8A1 HIS 9 HB2 -0.02 -0.08 -0.04 -0.04 3.26 3.09 1nz8A1 HIS 9 HB3 -0.13 0.05 0.03 -0.04 3.20 3.11 1nz8A1 HIS 9 HD2 0.07 -0.08 -0.11 -0.04 6.97 6.80 1nz8A1 HIS 9 HE1 0.02 0.00 -0.04 -0.04 7.75 7.70 1nz8A1 THR 10 H -0.08 0.40 0.30 -0.55 8.28 8.35 1nz8A1 THR 10 HA 0.00 0.07 0.57 -0.75 4.39 4.28 1nz8A1 THR 10 HB -0.01 -0.10 0.09 -0.04 4.32 4.26 1nz8A1 THR 10 HG23 -0.00 0.07 -0.29 -0.04 1.22 0.95 1nz8A1 LEU 11 H -0.01 0.19 0.02 -0.55 8.37 8.02 1nz8A1 LEU 11 HA -0.01 0.17 0.65 -0.75 4.35 4.41 1nz8A1 LEU 11 HB2 -0.01 0.08 0.02 -0.04 1.64 1.68 1nz8A1 LEU 11 HB3 -0.01 -0.12 -0.06 -0.04 1.64 1.41 1nz8A1 LEU 11 HG -0.01 0.06 -0.02 -0.04 1.64 1.63 1nz8A1 LEU 11 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.87 1nz8A1 LEU 11 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 1nz8A1 VAL 12 H -0.01 0.23 0.18 -0.55 8.24 8.09 1nz8A1 VAL 12 HA -0.01 -0.03 0.52 -0.75 4.13 3.86 1nz8A1 VAL 12 HB -0.00 0.04 0.17 -0.04 2.12 2.29 1nz8A1 VAL 12 HG13 0.00 0.00 -0.02 -0.04 0.97 0.92 1nz8A1 VAL 12 HG23 0.00 0.03 0.05 -0.04 0.95 1.00 1nz8A1 GLY 13 H -0.00 0.13 0.24 -0.55 8.43 8.25 1nz8A1 GLY 13 HA2 0.00 0.04 0.42 -0.51 4.01 3.96 1nz8A1 GLY 13 HA3 -0.00 0.27 0.72 -0.51 4.01 4.49 1nz8A1 GLN 14 H -0.00 0.29 -0.71 -0.55 8.47 7.50 1nz8A1 GLN 14 HA -0.00 0.18 0.68 -0.75 4.36 4.46 1nz8A1 GLN 14 HB2 -0.00 0.07 -0.07 -0.04 2.15 2.10 1nz8A1 GLN 14 HB3 -0.01 0.02 -0.06 -0.04 2.02 1.94 1nz8A1 GLN 14 HG2 -0.01 0.11 -0.05 -0.04 2.40 2.41 1nz8A1 GLN 14 HG3 -0.00 -0.15 0.07 -0.04 2.39 2.27 1nz8A1 GLN 14 HE21 -0.00 -0.09 -0.02 -0.04 6.97 6.82 1nz8A1 GLN 14 HE22 -0.00 0.04 -0.02 -0.04 7.69 7.66 1nz8A1 GLU 15 H -0.01 0.18 -0.02 -0.55 8.60 8.21 1nz8A1 GLU 15 HA -0.01 0.13 0.36 -0.75 4.29 4.02 1nz8A1 GLU 15 HB2 -0.01 0.07 0.07 -0.04 2.09 2.17 1nz8A1 GLU 15 HB3 -0.01 -0.08 0.07 -0.04 1.99 1.93 1nz8A1 GLU 15 HG2 -0.01 0.00 -0.07 -0.04 2.34 2.22 1nz8A1 GLU 15 HG3 -0.02 0.08 -0.13 -0.04 2.34 2.23 1nz8A1 GLU 16 H -0.00 0.12 -0.30 -0.55 8.60 7.87 1nz8A1 GLU 16 HA 0.01 0.10 0.36 -0.75 4.29 4.00 1nz8A1 GLU 16 HB2 0.00 -0.02 0.06 -0.04 2.09 2.09 1nz8A1 GLU 16 HB3 0.00 0.07 -0.08 -0.04 1.99 1.94 1nz8A1 GLU 16 HG2 0.01 0.02 0.04 -0.04 2.34 2.37 1nz8A1 GLU 16 HG3 0.01 -0.00 0.02 -0.04 2.34 2.33 1nz8A1 LYS 17 H 0.00 0.16 -0.52 -0.55 8.42 7.51 1nz8A1 LYS 17 HA 0.00 0.10 0.64 -0.75 4.32 4.32 1nz8A1 LYS 17 HB2 0.00 -0.00 0.12 -0.04 1.87 1.95 1nz8A1 LYS 17 HB3 -0.00 0.06 -0.01 -0.04 1.79 1.79 1nz8A1 LYS 17 HG2 0.00 0.02 0.01 -0.04 1.46 1.45 1nz8A1 LYS 17 HG3 0.00 -0.05 0.09 -0.04 1.46 1.47 1nz8A1 LYS 17 HD2 0.00 0.01 0.00 -0.04 1.69 1.66 1nz8A1 LYS 17 HD3 0.00 -0.03 -0.06 -0.04 1.68 1.55 1nz8A1 LYS 17 HE2 0.00 0.00 0.00 -0.04 2.99 2.96 1nz8A1 LYS 17 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 1nz8A1 ALA 18 H -0.00 0.58 0.01 -0.55 8.40 8.44 1nz8A1 ALA 18 HA -0.00 -0.01 0.39 -0.75 4.34 3.97 1nz8A1 ALA 18 HB3 -0.01 0.03 0.10 -0.04 1.41 1.50 1nz8A1 LYS 19 H 0.01 0.40 -0.37 -0.55 8.42 7.91 1nz8A1 LYS 19 HA 0.02 0.04 0.36 -0.75 4.32 3.99 1nz8A1 LYS 19 HB2 0.01 0.11 0.08 -0.04 1.87 2.04 1nz8A1 LYS 19 HB3 0.02 0.04 0.01 -0.04 1.79 1.82 1nz8A1 LYS 19 HG2 0.03 -0.07 0.02 -0.04 1.46 1.41 1nz8A1 LYS 19 HG3 0.03 0.03 -0.03 -0.04 1.46 1.45 1nz8A1 LYS 19 HD2 0.04 0.05 -0.03 -0.04 1.69 1.71 1nz8A1 LYS 19 HD3 0.02 0.02 -0.04 -0.04 1.68 1.65 1nz8A1 LYS 19 HE2 0.02 -0.01 -0.15 -0.04 2.99 2.80 1nz8A1 LYS 19 HE3 0.03 -0.06 -0.07 -0.04 2.99 2.85 1nz8A1 ALA 20 H 0.01 0.27 -0.23 -0.55 8.40 7.90 1nz8A1 ALA 20 HA 0.01 0.06 0.42 -0.75 4.34 4.08 1nz8A1 ALA 20 HB3 0.01 0.04 0.10 -0.04 1.41 1.51 1nz8A1 ASN 21 H 0.01 0.48 -0.05 -0.55 8.53 8.43 1nz8A1 ASN 21 HA 0.01 0.04 0.39 -0.75 4.76 4.44 1nz8A1 ASN 21 HB2 0.00 0.05 0.10 -0.04 2.88 3.00 1nz8A1 ASN 21 HB3 0.01 -0.02 0.03 -0.04 2.79 2.76 1nz8A1 ASN 21 HD21 0.00 0.43 0.13 -0.04 7.03 7.56 1nz8A1 ASN 21 HD22 0.00 -0.04 0.01 -0.04 7.74 7.67 1nz8A1 LEU 22 H 0.01 0.46 -0.48 -0.55 8.37 7.81 1nz8A1 LEU 22 HA 0.01 0.05 0.58 -0.75 4.35 4.24 1nz8A1 LEU 22 HB2 -0.00 0.01 0.06 -0.04 1.64 1.67 1nz8A1 LEU 22 HB3 0.01 0.05 0.20 -0.04 1.64 1.86 1nz8A1 LEU 22 HG 0.01 -0.09 -0.29 -0.04 1.64 1.22 1nz8A1 LEU 22 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.78 1nz8A1 LEU 22 HD23 0.02 -0.00 -0.09 -0.04 0.89 0.78 1nz8A1 GLU 23 H 0.02 0.85 0.15 -0.55 8.60 9.07 1nz8A1 GLU 23 HA 0.02 -0.04 0.32 -0.75 4.29 3.83 1nz8A1 GLU 23 HB2 0.02 0.03 0.14 -0.04 2.09 2.24 1nz8A1 GLU 23 HB3 0.02 0.05 0.13 -0.04 1.99 2.14 1nz8A1 GLU 23 HG2 0.02 -0.06 -0.08 -0.04 2.34 2.18 1nz8A1 GLU 23 HG3 0.02 -0.01 -0.00 -0.04 2.34 2.31 1nz8A1 LYS 24 H 0.02 0.48 -0.55 -0.55 8.42 7.82 1nz8A1 LYS 24 HA 0.01 0.03 0.43 -0.75 4.32 4.04 1nz8A1 LYS 24 HB2 0.01 0.24 0.11 -0.04 1.87 2.18 1nz8A1 LYS 24 HB3 0.01 0.06 0.03 -0.04 1.79 1.85 1nz8A1 LYS 24 HG2 -0.01 -0.04 -0.06 -0.04 1.46 1.31 1nz8A1 LYS 24 HG3 -0.00 -0.03 0.03 -0.04 1.46 1.42 1nz8A1 LYS 24 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.60 1nz8A1 LYS 24 HD3 0.00 0.04 -0.04 -0.04 1.68 1.64 1nz8A1 LYS 24 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.89 1nz8A1 LYS 24 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1nz8A1 ARG 25 H 0.05 0.42 -0.13 -0.55 8.46 8.24 1nz8A1 ARG 25 HA 0.13 0.01 0.46 -0.75 4.34 4.19 1nz8A1 ARG 25 HB2 0.08 0.21 0.28 -0.04 1.90 2.43 1nz8A1 ARG 25 HB3 0.16 -0.07 -0.03 -0.04 1.80 1.82 1nz8A1 ARG 25 HG2 0.34 -0.03 0.03 -0.04 1.67 1.97 1nz8A1 ARG 25 HG3 0.17 -0.05 0.07 -0.04 1.67 1.82 1nz8A1 ARG 25 HD2 0.05 0.09 0.12 -0.04 3.22 3.44 1nz8A1 ARG 25 HD3 0.08 -0.02 0.03 -0.04 3.22 3.28 1nz8A1 ILE 26 H 0.06 0.66 -0.21 -0.55 8.25 8.20 1nz8A1 ILE 26 HA 0.06 -0.01 0.35 -0.75 4.18 3.82 1nz8A1 ILE 26 HB 0.02 0.19 -0.00 -0.04 1.89 2.05 1nz8A1 ILE 26 HG12 0.02 0.29 -0.13 -0.04 1.49 1.63 1nz8A1 ILE 26 HG13 0.01 -0.02 -0.14 -0.04 1.21 1.02 1nz8A1 ILE 26 HG23 -0.02 -0.05 -0.13 -0.04 0.93 0.69 1nz8A1 ILE 26 HD13 -0.01 -0.03 -0.07 -0.04 0.88 0.73 1nz8A1 LYS 27 H 0.04 0.39 -0.47 -0.55 8.42 7.82 1nz8A1 LYS 27 HA 0.02 -0.02 0.74 -0.75 4.32 4.31 1nz8A1 LYS 27 HB2 0.01 0.05 0.07 -0.04 1.87 1.97 1nz8A1 LYS 27 HB3 0.01 0.10 0.10 -0.04 1.79 1.96 1nz8A1 LYS 27 HG2 0.00 -0.02 0.06 -0.04 1.46 1.47 1nz8A1 LYS 27 HG3 0.01 -0.03 0.04 -0.04 1.46 1.43 1nz8A1 LYS 27 HD2 -0.00 0.03 -0.06 -0.04 1.69 1.62 1nz8A1 LYS 27 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 1nz8A1 LYS 27 HE2 0.01 0.05 -0.03 -0.04 2.99 2.98 1nz8A1 LYS 27 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 1nz8A1 ALA 28 H 0.02 0.54 0.04 -0.55 8.40 8.46 1nz8A1 ALA 28 HA -0.07 0.05 0.47 -0.75 4.34 4.03 1nz8A1 ALA 28 HB3 -0.15 0.04 0.08 -0.04 1.41 1.34 1nz8A1 PHE 29 H 0.15 0.56 -0.05 -0.55 8.34 8.45 1nz8A1 PHE 29 HA -0.01 0.10 0.54 -0.75 4.62 4.49 1nz8A1 PHE 29 HB2 -0.02 0.09 0.04 -0.04 3.15 3.22 1nz8A1 PHE 29 HB3 -0.02 -0.05 -0.08 -0.04 3.06 2.87 1nz8A1 PHE 29 HD2 -0.02 0.10 0.04 -0.04 7.28 7.36 1nz8A1 PHE 29 HE2 -0.02 -0.01 -0.01 -0.04 7.38 7.30 1nz8A1 PHE 29 HZ -0.02 0.00 -0.03 -0.04 7.32 7.24 1nz8A1 GLY 30 H 0.10 0.07 -0.48 -0.55 8.43 7.58 1nz8A1 GLY 30 HA2 0.03 0.03 0.31 -0.51 4.01 3.88 1nz8A1 GLY 30 HA3 0.04 0.19 0.77 -0.51 4.01 4.51 1nz8A1 LEU 31 H 0.03 0.80 0.31 -0.55 8.37 8.96 1nz8A1 LEU 31 HA -0.02 0.17 0.93 -0.75 4.35 4.68 1nz8A1 LEU 31 HB2 -0.02 0.06 0.15 -0.04 1.64 1.79 1nz8A1 LEU 31 HB3 -0.05 -0.14 0.19 -0.04 1.64 1.60 1nz8A1 LEU 31 HG 0.06 -0.03 -0.47 -0.04 1.64 1.16 1nz8A1 LEU 31 HD13 -0.01 0.01 -0.08 -0.04 0.93 0.81 1nz8A1 LEU 31 HD23 -0.03 -0.01 -0.17 -0.04 0.89 0.64 1nz8A1 GLN 32 H -0.01 0.18 -0.01 -0.55 8.47 8.08 1nz8A1 GLN 32 HA -0.07 0.17 0.49 -0.75 4.36 4.20 1nz8A1 GLN 32 HB2 -0.00 -0.03 0.12 -0.04 2.15 2.20 1nz8A1 GLN 32 HB3 -0.00 0.03 -0.03 -0.04 2.02 1.98 1nz8A1 GLN 32 HG2 0.00 0.08 0.10 -0.04 2.40 2.54 1nz8A1 GLN 32 HG3 -0.01 -0.01 0.03 -0.04 2.39 2.36 1nz8A1 GLN 32 HE21 0.01 -0.04 0.01 -0.04 6.97 6.91 1nz8A1 GLN 32 HE22 0.01 0.01 0.01 -0.04 7.69 7.67 1nz8A1 ASP 33 H -0.05 -0.02 -0.48 -0.55 8.40 7.30 1nz8A1 ASP 33 HA 0.01 0.17 0.49 -0.75 4.63 4.55 1nz8A1 ASP 33 HB2 -0.03 -0.03 -0.03 -0.04 2.71 2.58 1nz8A1 ASP 33 HB3 0.02 0.04 0.03 -0.04 2.70 2.74 1nz8A1 LYS 34 H -0.17 0.07 -0.24 -0.55 8.42 7.52 1nz8A1 LYS 34 HA -0.29 0.19 0.70 -0.75 4.32 4.17 1nz8A1 LYS 34 HB2 -0.14 0.01 0.16 -0.04 1.87 1.86 1nz8A1 LYS 34 HB3 -0.20 -0.13 -0.01 -0.04 1.79 1.41 1nz8A1 LYS 34 HG2 -0.09 -0.11 0.03 -0.04 1.46 1.24 1nz8A1 LYS 34 HG3 -0.09 0.15 0.08 -0.04 1.46 1.56 1nz8A1 LYS 34 HD2 -0.06 -0.03 0.03 -0.04 1.69 1.58 1nz8A1 LYS 34 HD3 -0.05 -0.03 0.02 -0.04 1.68 1.59 1nz8A1 LYS 34 HE2 -0.02 0.10 -0.12 -0.04 2.99 2.91 1nz8A1 LYS 34 HE3 -0.06 -0.19 -0.46 -0.04 2.99 2.24 1nz8A1 ILE 35 H -0.30 0.33 0.09 -0.55 8.25 7.82 1nz8A1 ILE 35 HA -0.40 -0.05 0.56 -0.75 4.18 3.54 1nz8A1 ILE 35 HB -0.14 0.06 0.03 -0.04 1.89 1.80 1nz8A1 ILE 35 HG12 -0.11 -0.09 -0.04 -0.04 1.49 1.21 1nz8A1 ILE 35 HG13 -0.14 0.00 0.10 -0.04 1.21 1.13 1nz8A1 ILE 35 HG23 -0.08 -0.01 -0.21 -0.04 0.93 0.59 1nz8A1 ILE 35 HD13 -0.03 0.00 -0.05 -0.04 0.88 0.76 1nz8A1 PHE 36 H -0.27 0.27 0.17 -0.55 8.34 7.96 1nz8A1 PHE 36 HA -0.05 0.25 0.91 -0.75 4.62 4.98 1nz8A1 PHE 36 HB2 -0.17 -0.03 0.19 -0.04 3.15 3.10 1nz8A1 PHE 36 HB3 -0.07 -0.04 0.03 -0.04 3.06 2.94 1nz8A1 PHE 36 HD2 -0.10 0.09 -0.00 -0.04 7.28 7.22 1nz8A1 PHE 36 HE2 -0.05 -0.06 -0.07 -0.04 7.38 7.16 1nz8A1 PHE 36 HZ -0.04 -0.06 0.04 -0.04 7.32 7.22 1nz8A1 GLN 37 H -0.11 0.22 0.24 -0.55 8.47 8.28 1nz8A1 GLN 37 HA 0.07 0.29 0.93 -0.75 4.36 4.89 1nz8A1 GLN 37 HB2 -0.78 -0.16 0.08 -0.04 2.15 1.24 1nz8A1 GLN 37 HB3 0.31 0.00 0.08 -0.04 2.02 2.37 1nz8A1 GLN 37 HG2 0.02 0.02 -0.32 -0.04 2.40 2.09 1nz8A1 GLN 37 HG3 -0.24 0.01 0.01 -0.04 2.39 2.13 1nz8A1 GLN 37 HE21 0.42 -0.03 -0.04 -0.04 6.97 7.27 1nz8A1 GLN 37 HE22 0.29 0.03 -0.04 -0.04 7.69 7.93 1nz8A1 VAL 38 H 0.20 0.20 0.00 -0.55 8.24 8.08 1nz8A1 VAL 38 HA 0.23 0.20 0.77 -0.75 4.13 4.57 1nz8A1 VAL 38 HB 0.09 0.00 0.10 -0.04 2.12 2.27 1nz8A1 VAL 38 HG13 0.09 0.01 -0.07 -0.04 0.97 0.96 1nz8A1 VAL 38 HG23 0.05 0.03 -0.38 -0.04 0.95 0.60 1nz8A1 LEU 39 H 0.60 0.11 0.08 -0.55 8.37 8.61 1nz8A1 LEU 39 HA 0.16 0.13 0.67 -0.75 4.35 4.55 1nz8A1 LEU 39 HB2 0.23 -0.06 0.05 -0.04 1.64 1.81 1nz8A1 LEU 39 HB3 0.12 0.07 -0.07 -0.04 1.64 1.72 1nz8A1 LEU 39 HG 0.07 -0.03 -0.02 -0.04 1.64 1.61 1nz8A1 LEU 39 HD13 0.09 0.00 -0.03 -0.04 0.93 0.95 1nz8A1 LEU 39 HD23 0.38 -0.00 -0.10 -0.04 0.89 1.13 1nz8A1 ILE 40 H 0.06 0.19 0.18 -0.55 8.25 8.13 1nz8A1 ILE 40 HA -0.11 0.19 0.93 -0.75 4.18 4.43 1nz8A1 ILE 40 HB -0.02 0.01 -0.07 -0.04 1.89 1.77 1nz8A1 ILE 40 HG12 0.04 -0.00 0.13 -0.04 1.49 1.61 1nz8A1 ILE 40 HG13 0.02 0.01 0.14 -0.04 1.21 1.34 1nz8A1 ILE 40 HG23 0.01 0.02 -0.09 -0.04 0.93 0.83 1nz8A1 ILE 40 HD13 0.02 0.00 -0.04 -0.04 0.88 0.82 1nz8A1 PRO 41 HA 0.11 0.09 0.37 -0.51 4.44 4.50 1nz8A1 PRO 41 HB2 0.32 -0.28 0.31 -0.04 2.28 2.59 1nz8A1 PRO 41 HB3 -0.53 0.00 0.09 -0.04 2.02 1.55 1nz8A1 PRO 41 HG2 -0.07 0.07 0.19 -0.04 2.03 2.17 1nz8A1 PRO 41 HG3 -0.43 -0.11 -0.12 -0.04 2.03 1.33 1nz8A1 PRO 41 HD2 -0.23 0.18 0.29 -0.04 3.68 3.88 1nz8A1 PRO 41 HD3 -0.90 -0.08 0.10 -0.04 3.65 2.74 1nz8A1 THR 42 H 0.07 0.69 0.42 -0.55 8.28 8.91 1nz8A1 THR 42 HA 0.05 -0.05 0.89 -0.75 4.39 4.53 1nz8A1 THR 42 HB 0.02 0.00 -0.45 -0.04 4.32 3.86 1nz8A1 THR 42 HG23 0.02 0.01 -0.44 -0.04 1.22 0.77 1nz8A1 GLU 43 H 0.03 0.69 0.33 -0.55 8.60 9.10 1nz8A1 GLU 43 HA 0.04 0.33 0.65 -0.75 4.29 4.55 1nz8A1 GLU 43 HB2 0.02 -0.07 0.13 -0.04 2.09 2.14 1nz8A1 GLU 43 HB3 0.01 -0.11 0.12 -0.04 1.99 1.96 1nz8A1 GLU 43 HG2 0.01 0.10 -0.01 -0.04 2.34 2.40 1nz8A1 GLU 43 HG3 0.02 0.11 0.20 -0.04 2.34 2.63 1nz8A1 GLU 44 H 0.02 0.33 0.32 -0.55 8.60 8.73 1nz8A1 GLU 44 HA 0.02 0.16 0.93 -0.75 4.29 4.65 1nz8A1 GLU 44 HB2 0.02 0.11 0.21 -0.04 2.09 2.39 1nz8A1 GLU 44 HB3 0.02 -0.09 0.02 -0.04 1.99 1.89 1nz8A1 GLU 44 HG2 0.02 -0.04 0.00 -0.04 2.34 2.29 1nz8A1 GLU 44 HG3 0.03 0.26 0.10 -0.04 2.34 2.68 1nz8A1 VAL 45 H 0.01 0.55 0.28 -0.55 8.24 8.53 1nz8A1 VAL 45 HA 0.01 0.09 0.76 -0.75 4.13 4.23 1nz8A1 VAL 45 HB 0.00 0.02 -0.04 -0.04 2.12 2.06 1nz8A1 VAL 45 HG13 0.01 -0.00 -0.22 -0.04 0.97 0.72 1nz8A1 VAL 45 HG23 0.01 0.05 -0.08 -0.04 0.95 0.88 1nz8A1 VAL 46 H 0.01 0.17 0.14 -0.55 8.24 8.01 1nz8A1 VAL 46 HA 0.01 0.11 0.87 -0.75 4.13 4.36 1nz8A1 VAL 46 HB 0.01 -0.01 -0.02 -0.04 2.12 2.06 1nz8A1 VAL 46 HG13 0.01 0.02 -0.06 -0.04 0.97 0.90 1nz8A1 VAL 46 HG23 0.01 0.01 0.05 -0.04 0.95 0.97 1nz8A1 GLU 47 H 0.01 0.29 0.19 -0.55 8.60 8.54 1nz8A1 GLU 47 HA 0.00 0.11 0.81 -0.75 4.29 4.46 1nz8A1 GLU 47 HB2 0.00 0.02 -0.02 -0.04 2.09 2.05 1nz8A1 GLU 47 HB3 0.00 -0.02 -0.01 -0.04 1.99 1.92 1nz8A1 GLU 47 HG2 0.00 0.01 0.08 -0.04 2.34 2.39 1nz8A1 GLU 47 HG3 0.00 0.08 -0.13 -0.04 2.34 2.26 1nz8A1 LEU 48 H 0.00 0.23 0.16 -0.55 8.37 8.22 1nz8A1 LEU 48 HA 0.00 0.14 1.05 -0.75 4.35 4.79 1nz8A1 LEU 48 HB2 0.00 -0.03 -0.08 -0.04 1.64 1.49 1nz8A1 LEU 48 HB3 0.00 0.02 0.00 -0.04 1.64 1.62 1nz8A1 LEU 48 HG 0.00 -0.12 0.10 -0.04 1.64 1.58 1nz8A1 LEU 48 HD13 0.00 -0.01 0.08 -0.04 0.93 0.96 1nz8A1 LEU 48 HD23 0.00 -0.02 -0.15 -0.04 0.89 0.68 1nz8A1 ARG 49 H 0.00 0.12 0.25 -0.55 8.46 8.28 1nz8A1 ARG 49 HA 0.00 0.22 0.98 -0.75 4.34 4.79 1nz8A1 ARG 49 HB2 0.00 -0.03 0.11 -0.04 1.90 1.95 1nz8A1 ARG 49 HB3 0.00 0.01 -0.01 -0.04 1.80 1.76 1nz8A1 ARG 49 HG2 0.00 0.04 0.01 -0.04 1.67 1.68 1nz8A1 ARG 49 HG3 0.00 -0.02 -0.25 -0.04 1.67 1.37 1nz8A1 ARG 49 HD2 0.00 0.01 -0.04 -0.04 3.22 3.15 1nz8A1 ARG 49 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 1nz8A1 GLU 50 H 0.00 0.07 0.25 -0.55 8.60 8.38 1nz8A1 GLU 50 HA 0.00 0.24 0.89 -0.75 4.29 4.67 1nz8A1 GLU 50 HB2 0.00 -0.03 -0.04 -0.04 2.09 1.98 1nz8A1 GLU 50 HB3 0.00 0.05 -0.01 -0.04 1.99 1.99 1nz8A1 GLU 50 HG2 0.00 -0.05 0.16 -0.04 2.34 2.40 1nz8A1 GLU 50 HG3 0.00 0.09 0.12 -0.04 2.34 2.51 1nz8A1 GLY 51 H 0.00 0.16 0.17 -0.55 8.43 8.21 1nz8A1 GLY 51 HA2 0.00 0.13 0.73 -0.51 4.01 4.36 1nz8A1 GLY 51 HA3 0.00 0.06 0.33 -0.51 4.01 3.89 1nz8A1 GLY 52 H 0.00 0.19 0.06 -0.55 8.43 8.14 1nz8A1 GLY 52 HA2 0.00 0.02 0.37 -0.51 4.01 3.89 1nz8A1 GLY 52 HA3 0.00 0.22 0.88 -0.51 4.01 4.60 1nz8A1 LYS 53 H 0.00 0.17 -0.43 -0.55 8.42 7.62 1nz8A1 LYS 53 HA 0.00 0.19 0.95 -0.75 4.32 4.71 1nz8A1 LYS 53 HB2 0.00 -0.05 0.04 -0.04 1.87 1.82 1nz8A1 LYS 53 HB3 0.00 0.03 -0.04 -0.04 1.79 1.75 1nz8A1 LYS 53 HG2 0.00 0.06 -0.07 -0.04 1.46 1.42 1nz8A1 LYS 53 HG3 0.00 -0.04 -0.22 -0.04 1.46 1.16 1nz8A1 LYS 53 HD2 0.00 -0.00 -0.04 -0.04 1.69 1.61 1nz8A1 LYS 53 HD3 0.00 0.02 -0.04 -0.04 1.68 1.62 1nz8A1 LYS 53 HE2 0.00 0.02 -0.04 -0.04 2.99 2.94 1nz8A1 LYS 53 HE3 0.00 -0.04 -0.05 -0.04 2.99 2.87 1nz8A1 LYS 54 H 0.00 0.27 0.17 -0.55 8.42 8.31 1nz8A1 LYS 54 HA 0.00 0.14 0.93 -0.75 4.32 4.64 1nz8A1 LYS 54 HB2 0.01 0.02 -0.04 -0.04 1.87 1.81 1nz8A1 LYS 54 HB3 0.01 0.02 -0.15 -0.04 1.79 1.62 1nz8A1 LYS 54 HG2 0.01 -0.02 0.12 -0.04 1.46 1.52 1nz8A1 LYS 54 HG3 0.01 0.01 -0.07 -0.04 1.46 1.37 1nz8A1 LYS 54 HD2 0.01 0.02 -0.04 -0.04 1.69 1.63 1nz8A1 LYS 54 HD3 0.01 -0.00 -0.09 -0.04 1.68 1.55 1nz8A1 LYS 54 HE2 0.01 -0.05 -0.09 -0.04 2.99 2.82 1nz8A1 LYS 54 HE3 0.01 0.03 -0.13 -0.04 2.99 2.86 1nz8A1 GLU 55 H 0.00 0.34 0.21 -0.55 8.60 8.60 1nz8A1 GLU 55 HA 0.01 0.16 1.01 -0.75 4.29 4.71 1nz8A1 GLU 55 HB2 0.00 -0.06 -0.03 -0.04 2.09 1.96 1nz8A1 GLU 55 HB3 0.00 0.02 0.11 -0.04 1.99 2.08 1nz8A1 GLU 55 HG2 0.00 0.04 -0.05 -0.04 2.34 2.30 1nz8A1 GLU 55 HG3 0.00 0.03 0.05 -0.04 2.34 2.39 1nz8A1 VAL 56 H 0.01 0.20 0.16 -0.55 8.24 8.06 1nz8A1 VAL 56 HA 0.01 0.18 1.10 -0.75 4.13 4.67 1nz8A1 VAL 56 HB 0.01 0.09 0.02 -0.04 2.12 2.20 1nz8A1 VAL 56 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 1nz8A1 VAL 56 HG23 0.01 -0.00 0.06 -0.04 0.95 0.98 1nz8A1 VAL 57 H 0.01 0.43 0.32 -0.55 8.24 8.45 1nz8A1 VAL 57 HA 0.01 0.19 0.91 -0.75 4.13 4.49 1nz8A1 VAL 57 HB 0.01 -0.08 0.14 -0.04 2.12 2.15 1nz8A1 VAL 57 HG13 0.01 0.03 -0.15 -0.04 0.97 0.81 1nz8A1 VAL 57 HG23 0.00 0.02 -0.05 -0.04 0.95 0.88 1nz8A1 ARG 58 H 0.01 0.19 0.17 -0.55 8.46 8.28 1nz8A1 ARG 58 HA 0.01 0.18 0.79 -0.75 4.34 4.57 1nz8A1 ARG 58 HB2 0.02 0.16 -0.25 -0.04 1.90 1.79 1nz8A1 ARG 58 HB3 0.02 0.01 -0.20 -0.04 1.80 1.59 1nz8A1 ARG 58 HG2 0.01 -0.08 -0.03 -0.04 1.67 1.54 1nz8A1 ARG 58 HG3 0.02 0.02 -0.17 -0.04 1.67 1.50 1nz8A1 ARG 58 HD2 0.02 0.05 -0.12 -0.04 3.22 3.12 1nz8A1 ARG 58 HD3 0.01 -0.17 -0.32 -0.04 3.22 2.70 1nz8A1 LYS 59 H 0.01 0.46 0.21 -0.55 8.42 8.55 1nz8A1 LYS 59 HA 0.00 0.11 0.86 -0.75 4.32 4.54 1nz8A1 LYS 59 HB2 -0.01 0.05 -0.04 -0.04 1.87 1.83 1nz8A1 LYS 59 HB3 -0.00 0.01 0.01 -0.04 1.79 1.77 1nz8A1 LYS 59 HG2 0.00 0.05 0.03 -0.04 1.46 1.50 1nz8A1 LYS 59 HG3 0.00 -0.15 0.19 -0.04 1.46 1.45 1nz8A1 LYS 59 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.61 1nz8A1 LYS 59 HD3 -0.02 0.03 -0.10 -0.04 1.68 1.54 1nz8A1 LYS 59 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.90 1nz8A1 LYS 59 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.90 1nz8A1 LYS 60 H 0.01 0.15 0.15 -0.55 8.42 8.18 1nz8A1 LYS 60 HA 0.03 0.13 0.74 -0.75 4.32 4.47 1nz8A1 LYS 60 HB2 0.03 0.05 -0.11 -0.04 1.87 1.80 1nz8A1 LYS 60 HB3 0.02 -0.01 0.05 -0.04 1.79 1.81 1nz8A1 LYS 60 HG2 0.01 -0.00 0.10 -0.04 1.46 1.53 1nz8A1 LYS 60 HG3 0.00 -0.01 0.20 -0.04 1.46 1.61 1nz8A1 LYS 60 HD2 0.01 0.08 -0.03 -0.04 1.69 1.71 1nz8A1 LYS 60 HD3 0.02 -0.09 -0.03 -0.04 1.68 1.54 1nz8A1 LYS 60 HE2 0.01 -0.09 0.05 -0.04 2.99 2.91 1nz8A1 LYS 60 HE3 0.01 0.03 0.05 -0.04 2.99 3.04 1nz8A1 LEU 61 H 0.05 0.25 0.20 -0.55 8.37 8.32 1nz8A1 LEU 61 HA -0.14 0.08 0.46 -0.75 4.35 3.99 1nz8A1 LEU 61 HB2 -0.07 -0.04 0.01 -0.04 1.64 1.50 1nz8A1 LEU 61 HB3 -0.36 0.00 0.02 -0.04 1.64 1.25 1nz8A1 LEU 61 HG -0.00 0.04 0.02 -0.04 1.64 1.65 1nz8A1 LEU 61 HD13 0.17 0.02 -0.33 -0.04 0.93 0.74 1nz8A1 LEU 61 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 1nz8A1 PHE 62 H 0.26 0.24 0.02 -0.55 8.34 8.31 1nz8A1 PHE 62 HA 0.05 0.25 0.87 -0.75 4.62 5.04 1nz8A1 PHE 62 HB2 -0.04 -0.05 0.16 -0.04 3.15 3.18 1nz8A1 PHE 62 HB3 -0.23 0.05 -0.01 -0.04 3.06 2.84 1nz8A1 PHE 62 HD2 -0.11 0.00 -0.01 -0.04 7.28 7.12 1nz8A1 PHE 62 HE2 -0.01 0.00 -0.05 -0.04 7.38 7.28 1nz8A1 PHE 62 HZ -0.05 -0.00 -0.07 -0.04 7.32 7.16 1nz8A1 PRO 63 HA 0.06 -0.03 0.39 -0.51 4.44 4.35 1nz8A1 PRO 63 HB2 0.04 0.00 -0.04 -0.04 2.28 2.24 1nz8A1 PRO 63 HB3 0.04 0.03 0.08 -0.04 2.02 2.12 1nz8A1 PRO 63 HG2 0.12 0.01 0.08 -0.04 2.03 2.21 1nz8A1 PRO 63 HG3 0.05 0.05 0.07 -0.04 2.03 2.16 1nz8A1 PRO 63 HD2 0.12 0.08 0.26 -0.04 3.68 4.10 1nz8A1 PRO 63 HD3 0.02 0.33 -0.04 -0.04 3.65 3.92 1nz8A1 GLY 64 H 0.01 0.07 0.16 -0.55 8.43 8.12 1nz8A1 GLY 64 HA2 -0.06 -0.05 0.17 -0.51 4.01 3.56 1nz8A1 GLY 64 HA3 -0.11 0.12 0.34 -0.51 4.01 3.84 1nz8A1 TYR 65 H 0.05 0.21 -0.26 -0.55 8.29 7.73 1nz8A1 TYR 65 HA -0.13 0.33 0.94 -0.75 4.56 4.94 1nz8A1 TYR 65 HB2 -0.02 0.20 -0.09 -0.04 3.06 3.11 1nz8A1 TYR 65 HB3 -0.26 -0.09 -0.10 -0.04 2.98 2.48 1nz8A1 TYR 65 HD2 0.05 -0.03 -0.28 -0.04 7.15 6.85 1nz8A1 TYR 65 HE2 0.08 -0.01 -0.10 -0.04 6.85 6.78 1nz8A1 LEU 66 H 0.08 0.32 0.16 -0.55 8.37 8.39 1nz8A1 LEU 66 HA -0.20 0.13 0.84 -0.75 4.35 4.37 1nz8A1 LEU 66 HB2 0.05 0.03 0.03 -0.04 1.64 1.70 1nz8A1 LEU 66 HB3 0.06 0.03 -0.09 -0.04 1.64 1.60 1nz8A1 LEU 66 HG -0.04 0.19 -0.18 -0.04 1.64 1.57 1nz8A1 LEU 66 HD13 -0.00 -0.01 -0.26 -0.04 0.93 0.61 1nz8A1 LEU 66 HD23 0.02 0.00 -0.11 -0.04 0.89 0.76 1nz8A1 PHE 67 H -0.30 0.32 0.14 -0.55 8.34 7.95 1nz8A1 PHE 67 HA 0.23 0.08 0.58 -0.75 4.62 4.76 1nz8A1 PHE 67 HB2 0.07 0.02 0.02 -0.04 3.15 3.22 1nz8A1 PHE 67 HB3 0.15 -0.06 -0.11 -0.04 3.06 3.00 1nz8A1 PHE 67 HD2 -0.10 0.02 -0.24 -0.04 7.28 6.93 1nz8A1 PHE 67 HE2 -0.38 0.02 -0.08 -0.04 7.38 6.90 1nz8A1 PHE 67 HZ -1.76 0.01 -0.05 -0.04 7.32 5.48 1nz8A1 ILE 68 H 0.48 0.40 0.03 -0.55 8.25 8.61 1nz8A1 ILE 68 HA 0.25 0.18 0.93 -0.75 4.18 4.79 1nz8A1 ILE 68 HB 0.19 -0.07 0.20 -0.04 1.89 2.17 1nz8A1 ILE 68 HG12 0.13 -0.02 -0.13 -0.04 1.49 1.44 1nz8A1 ILE 68 HG13 0.23 -0.03 -0.87 -0.04 1.21 0.49 1nz8A1 ILE 68 HG23 0.03 0.02 -0.02 -0.04 0.93 0.93 1nz8A1 ILE 68 HD13 0.23 0.09 0.02 -0.04 0.88 1.17 1nz8A1 GLN 69 H -0.56 0.29 -0.00 -0.55 8.47 7.65 1nz8A1 GLN 69 HA -0.81 0.20 0.64 -0.75 4.36 3.64 1nz8A1 GLN 69 HB2 -3.51 -0.04 0.06 -0.04 2.15 -1.38 1nz8A1 GLN 69 HB3 -0.75 -0.17 0.32 -0.04 2.02 1.38 1nz8A1 GLN 69 HG2 -0.61 0.13 -0.10 -0.04 2.40 1.78 1nz8A1 GLN 69 HG3 -1.87 -0.05 -0.13 -0.04 2.39 0.30 1nz8A1 GLN 69 HE21 0.14 -0.03 -0.07 -0.04 6.97 6.96 1nz8A1 GLN 69 HE22 -0.00 0.04 -0.04 -0.04 7.69 7.65 1nz8A1 MET 70 H -0.01 0.39 0.31 -0.55 8.47 8.61 1nz8A1 MET 70 HA -0.24 0.19 0.76 -0.75 4.52 4.47 1nz8A1 MET 70 HB2 -0.14 -0.16 0.01 -0.04 2.15 1.82 1nz8A1 MET 70 HB3 -0.06 0.03 -0.01 -0.04 2.03 1.95 1nz8A1 MET 70 HG2 0.22 0.12 0.19 -0.04 2.63 3.11 1nz8A1 MET 70 HG3 -0.09 -0.15 -0.14 -0.04 2.56 2.14 1nz8A1 MET 70 HE3 0.11 0.03 -0.03 -0.04 2.10 2.18 1nz8A1 ASP 71 H -0.15 0.10 -0.04 -0.55 8.40 7.75 1nz8A1 ASP 71 HA 0.10 0.13 0.95 -0.75 4.63 5.05 1nz8A1 ASP 71 HB2 0.20 0.24 0.05 -0.04 2.71 3.16 1nz8A1 ASP 71 HB3 0.03 -0.05 0.27 -0.04 2.70 2.91 1nz8A1 LEU 72 H 0.02 0.24 -0.06 -0.55 8.37 8.02 1nz8A1 LEU 72 HA -0.14 0.06 0.66 -0.75 4.35 4.17 1nz8A1 LEU 72 HB2 -0.48 0.09 0.02 -0.04 1.64 1.24 1nz8A1 LEU 72 HB3 -0.37 -0.02 0.19 -0.04 1.64 1.40 1nz8A1 LEU 72 HG -0.70 -0.02 -0.05 -0.04 1.64 0.83 1nz8A1 LEU 72 HD13 -1.47 0.02 0.00 -0.04 0.93 -0.55 1nz8A1 LEU 72 HD23 -0.21 -0.05 -0.01 -0.04 0.89 0.57 1nz8A1 GLY 73 H 0.03 0.06 -0.52 -0.55 8.43 7.46 1nz8A1 GLY 73 HA2 0.02 0.12 0.36 -0.51 4.01 3.99 1nz8A1 GLY 73 HA3 0.03 0.10 0.27 -0.51 4.01 3.90 1nz8A1 ASP 74 H -0.03 0.53 -0.28 -0.55 8.40 8.07 1nz8A1 ASP 74 HA -0.01 0.14 0.53 -0.75 4.63 4.53 1nz8A1 ASP 74 HB2 -0.03 0.01 0.08 -0.04 2.71 2.72 1nz8A1 ASP 74 HB3 -0.02 -0.01 -0.02 -0.04 2.70 2.62 1nz8A1 GLU 75 H -0.02 0.13 -0.15 -0.55 8.60 8.00 1nz8A1 GLU 75 HA -0.01 0.16 0.45 -0.75 4.29 4.13 1nz8A1 GLU 75 HB2 -0.01 -0.07 -0.11 -0.04 2.09 1.86 1nz8A1 GLU 75 HB3 -0.01 -0.02 0.08 -0.04 1.99 2.00 1nz8A1 GLU 75 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.28 1nz8A1 GLU 75 HG3 -0.01 0.29 0.27 -0.04 2.34 2.85 1nz8A1 GLU 76 H -0.02 0.09 0.12 -0.55 8.60 8.24 1nz8A1 GLU 76 HA -0.02 0.19 0.75 -0.75 4.29 4.46 1nz8A1 GLU 76 HB2 -0.02 -0.04 0.21 -0.04 2.09 2.20 1nz8A1 GLU 76 HB3 -0.02 0.04 0.05 -0.04 1.99 2.02 1nz8A1 GLU 76 HG2 -0.01 0.04 0.03 -0.04 2.34 2.35 1nz8A1 GLU 76 HG3 -0.01 -0.01 -0.04 -0.04 2.34 2.24 1nz8A1 GLU 77 H -0.03 0.05 0.18 -0.55 8.60 8.26 1nz8A1 GLU 77 HA -0.07 0.23 0.93 -0.75 4.29 4.62 1nz8A1 GLU 77 HB2 -0.02 -0.04 0.11 -0.04 2.09 2.10 1nz8A1 GLU 77 HB3 -0.04 0.07 0.10 -0.04 1.99 2.08 1nz8A1 GLU 77 HG2 -0.03 -0.02 -0.22 -0.04 2.34 2.03 1nz8A1 GLU 77 HG3 -0.02 -0.01 -0.00 -0.04 2.34 2.27 1nz8A1 PRO 78 HA -0.14 0.13 0.46 -0.51 4.44 4.38 1nz8A1 PRO 78 HB2 -0.14 -0.01 0.11 -0.04 2.28 2.20 1nz8A1 PRO 78 HB3 -0.41 0.00 0.19 -0.04 2.02 1.76 1nz8A1 PRO 78 HG2 -0.11 0.05 0.04 -0.04 2.03 1.97 1nz8A1 PRO 78 HG3 -0.69 0.03 0.10 -0.04 2.03 1.42 1nz8A1 PRO 78 HD2 -0.12 0.09 0.25 -0.04 3.68 3.85 1nz8A1 PRO 78 HD3 -0.22 0.18 0.21 -0.04 3.65 3.77 1nz8A1 ASN 79 H -0.09 0.03 0.19 -0.55 8.53 8.12 1nz8A1 ASN 79 HA -0.03 0.28 0.65 -0.75 4.76 4.91 1nz8A1 ASN 79 HB2 -0.03 -0.04 0.23 -0.04 2.88 3.00 1nz8A1 ASN 79 HB3 -0.04 0.14 0.14 -0.04 2.79 2.98 1nz8A1 ASN 79 HD21 -0.09 0.07 0.12 -0.04 7.03 7.10 1nz8A1 ASN 79 HD22 -0.10 -0.02 -0.03 -0.04 7.74 7.55 1nz8A1 GLU 80 H -0.03 0.24 0.16 -0.55 8.60 8.43 1nz8A1 GLU 80 HA -0.03 0.12 0.37 -0.75 4.29 4.00 1nz8A1 GLU 80 HB2 -0.10 0.05 0.06 -0.04 2.09 2.06 1nz8A1 GLU 80 HB3 -0.04 0.07 0.12 -0.04 1.99 2.10 1nz8A1 GLU 80 HG2 -0.04 -0.20 0.06 -0.04 2.34 2.11 1nz8A1 GLU 80 HG3 -0.07 0.07 -0.13 -0.04 2.34 2.17 1nz8A1 ALA 81 H -0.03 0.03 -0.49 -0.55 8.40 7.37 1nz8A1 ALA 81 HA -0.04 0.10 0.31 -0.75 4.34 3.95 1nz8A1 ALA 81 HB3 -0.03 0.01 0.01 -0.04 1.41 1.37 1nz8A1 TRP 82 H 0.16 0.33 -0.31 -0.55 7.97 7.60 1nz8A1 TRP 82 HA -0.10 0.06 0.38 -0.75 4.62 4.20 1nz8A1 TRP 82 HB2 -0.14 -0.08 0.06 -0.04 3.23 3.03 1nz8A1 TRP 82 HB3 -0.10 0.10 -0.03 -0.04 3.23 3.16 1nz8A1 TRP 82 HD1 -0.09 0.04 -0.09 -0.04 7.22 7.04 1nz8A1 TRP 82 HE1 -0.13 0.00 -0.03 -0.04 10.20 10.00 1nz8A1 TRP 82 HE3 -0.12 -0.05 -0.05 -0.04 7.59 7.34 1nz8A1 TRP 82 HZ2 -0.03 0.01 -0.34 -0.04 7.44 7.04 1nz8A1 TRP 82 HZ3 0.03 0.02 -0.09 -0.04 7.13 7.05 1nz8A1 TRP 82 HH2 0.10 0.03 -0.09 -0.04 7.19 7.19 1nz8A1 GLU 83 H 0.03 0.18 -0.29 -0.55 8.60 7.98 1nz8A1 GLU 83 HA -0.16 0.07 0.33 -0.75 4.29 3.77 1nz8A1 GLU 83 HB2 -0.08 0.10 0.17 -0.04 2.09 2.24 1nz8A1 GLU 83 HB3 -0.13 0.03 -0.07 -0.04 1.99 1.78 1nz8A1 GLU 83 HG2 -0.04 0.00 -0.02 -0.04 2.34 2.24 1nz8A1 GLU 83 HG3 -0.01 -0.02 -0.02 -0.04 2.34 2.25 1nz8A1 VAL 84 H -0.14 0.44 -0.21 -0.55 8.24 7.78 1nz8A1 VAL 84 HA -0.22 0.07 0.33 -0.75 4.13 3.55 1nz8A1 VAL 84 HB -0.11 0.07 0.07 -0.04 2.12 2.11 1nz8A1 VAL 84 HG13 -0.10 -0.00 -0.16 -0.04 0.97 0.67 1nz8A1 VAL 84 HG23 -0.28 0.01 -0.08 -0.04 0.95 0.56 1nz8A1 VAL 85 H -0.16 0.41 -0.14 -0.55 8.24 7.80 1nz8A1 VAL 85 HA -0.13 0.02 0.38 -0.75 4.13 3.63 1nz8A1 VAL 85 HB -0.48 0.06 0.07 -0.04 2.12 1.73 1nz8A1 VAL 85 HG13 -0.16 -0.00 -0.07 -0.04 0.97 0.70 1nz8A1 VAL 85 HG23 -0.02 0.03 0.01 -0.04 0.95 0.93 1nz8A1 ARG 86 H -0.47 0.53 -0.22 -0.55 8.46 7.75 1nz8A1 ARG 86 HA -0.37 0.03 0.34 -0.75 4.34 3.59 1nz8A1 ARG 86 HB2 -0.58 0.19 0.11 -0.04 1.90 1.58 1nz8A1 ARG 86 HB3 -0.28 -0.00 -0.07 -0.04 1.80 1.41 1nz8A1 ARG 86 HG2 -0.86 -0.04 -0.03 -0.04 1.67 0.69 1nz8A1 ARG 86 HG3 -0.40 -0.08 -0.04 -0.04 1.67 1.11 1nz8A1 ARG 86 HD2 -0.22 0.05 -0.00 -0.04 3.22 3.01 1nz8A1 ARG 86 HD3 -0.14 -0.07 -0.05 -0.04 3.22 2.92 1nz8A1 GLY 87 H -0.19 0.19 -0.71 -0.55 8.43 7.17 1nz8A1 GLY 87 HA2 -0.09 0.13 0.80 -0.51 4.01 4.34 1nz8A1 GLY 87 HA3 -0.10 -0.06 0.25 -0.51 4.01 3.59 1nz8A1 THR 88 H -0.11 0.25 -0.08 -0.55 8.28 7.78 1nz8A1 THR 88 HA -0.03 0.04 0.43 -0.75 4.39 4.08 1nz8A1 THR 88 HB -0.03 -0.23 -0.06 -0.04 4.32 3.95 1nz8A1 THR 88 HG23 -0.02 0.01 -0.02 -0.04 1.22 1.14 1nz8A1 PRO 89 HA -0.02 0.14 0.37 -0.51 4.44 4.42 1nz8A1 PRO 89 HB2 -0.01 -0.04 -0.04 -0.04 2.28 2.16 1nz8A1 PRO 89 HB3 -0.01 0.02 0.12 -0.04 2.02 2.11 1nz8A1 PRO 89 HG2 -0.00 -0.00 0.08 -0.04 2.03 2.06 1nz8A1 PRO 89 HG3 -0.00 0.08 0.11 -0.04 2.03 2.18 1nz8A1 PRO 89 HD2 -0.00 0.04 0.14 -0.04 3.68 3.82 1nz8A1 PRO 89 HD3 -0.00 0.20 0.24 -0.04 3.65 4.04 1nz8A1 GLY 90 H -0.02 0.06 -0.66 -0.55 8.43 7.26 1nz8A1 GLY 90 HA2 -0.01 0.09 0.59 -0.51 4.01 4.17 1nz8A1 GLY 90 HA3 -0.01 -0.09 0.29 -0.51 4.01 3.69 1nz8A1 ILE 91 H -0.03 0.40 -0.62 -0.55 8.25 7.45 1nz8A1 ILE 91 HA -0.03 0.05 0.85 -0.75 4.18 4.30 1nz8A1 ILE 91 HB -0.10 0.04 -0.14 -0.04 1.89 1.65 1nz8A1 ILE 91 HG12 -0.17 -0.02 -0.09 -0.04 1.49 1.17 1nz8A1 ILE 91 HG13 -0.05 -0.20 -0.05 -0.04 1.21 0.86 1nz8A1 ILE 91 HG23 -0.09 0.00 -0.19 -0.04 0.93 0.61 1nz8A1 ILE 91 HD13 -0.13 0.01 -0.01 -0.04 0.88 0.72 1nz8A1 THR 92 H -0.01 0.10 0.09 -0.55 8.28 7.91 1nz8A1 THR 92 HA -0.01 0.25 0.91 -0.75 4.39 4.78 1nz8A1 THR 92 HB -0.01 0.02 -0.13 -0.04 4.32 4.16 1nz8A1 THR 92 HG23 -0.01 -0.00 -0.11 -0.04 1.22 1.05 1nz8A1 GLY 93 H 0.03 0.05 0.03 -0.55 8.43 8.00 1nz8A1 GLY 93 HA2 0.16 0.11 0.31 -0.51 4.01 4.08 1nz8A1 GLY 93 HA3 0.07 0.04 0.46 -0.51 4.01 4.06 1nz8A1 PHE 94 H -0.17 0.27 0.15 -0.55 8.34 8.05 1nz8A1 PHE 94 HA 0.03 0.07 0.70 -0.75 4.62 4.66 1nz8A1 PHE 94 HB2 0.11 0.06 0.35 -0.04 3.15 3.63 1nz8A1 PHE 94 HB3 0.16 0.11 0.05 -0.04 3.06 3.33 1nz8A1 PHE 94 HD2 0.04 -0.07 -0.05 -0.04 7.28 7.16 1nz8A1 PHE 94 HE2 0.03 0.03 -0.10 -0.04 7.38 7.30 1nz8A1 PHE 94 HZ 0.03 0.03 -0.08 -0.04 7.32 7.26 1nz8A1 VAL 95 H 0.12 0.25 0.18 -0.55 8.24 8.24 1nz8A1 VAL 95 HA -0.48 0.08 0.39 -0.75 4.13 3.36 1nz8A1 VAL 95 HB -0.00 0.03 -0.02 -0.04 2.12 2.08 1nz8A1 VAL 95 HG13 0.09 0.00 0.04 -0.04 0.97 1.06 1nz8A1 VAL 95 HG23 0.18 -0.04 0.08 -0.04 0.95 1.13 1nz8A1 GLY 96 H 0.07 0.08 -0.16 -0.55 8.43 7.87 1nz8A1 GLY 96 HA2 -0.27 0.03 0.18 -0.51 4.01 3.43 1nz8A1 GLY 96 HA3 -0.33 0.17 0.55 -0.51 4.01 3.90 1nz8A1 ALA 97 H 0.16 0.02 -0.04 -0.55 8.40 7.99 1nz8A1 ALA 97 HA 0.04 0.26 0.88 -0.75 4.34 4.77 1nz8A1 ALA 97 HB3 0.07 -0.01 0.04 -0.04 1.41 1.47 1nz8A1 GLY 98 H 0.11 0.02 0.15 -0.55 8.43 8.16 1nz8A1 GLY 98 HA2 0.07 0.26 0.97 -0.51 4.01 4.79 1nz8A1 GLY 98 HA3 0.06 -0.01 0.33 -0.51 4.01 3.87 1nz8A1 MET 99 H 0.09 0.01 0.17 -0.55 8.47 8.19 1nz8A1 MET 99 HA 0.01 0.26 0.88 -0.75 4.52 4.92 1nz8A1 MET 99 HB2 0.01 -0.02 0.04 -0.04 2.15 2.14 1nz8A1 MET 99 HB3 0.01 0.09 0.04 -0.04 2.03 2.12 1nz8A1 MET 99 HG2 -0.09 -0.10 0.15 -0.04 2.63 2.56 1nz8A1 MET 99 HG3 -0.04 0.09 0.13 -0.04 2.56 2.70 1nz8A1 MET 99 HE3 -0.03 -0.01 -0.00 -0.04 2.10 2.02 1nz8A1 ARG 100 H -0.07 0.10 0.16 -0.55 8.46 8.10 1nz8A1 ARG 100 HA -0.55 0.07 0.62 -0.75 4.34 3.73 1nz8A1 ARG 100 HB2 0.28 0.00 0.11 -0.04 1.90 2.25 1nz8A1 ARG 100 HB3 0.06 0.03 0.03 -0.04 1.80 1.89 1nz8A1 ARG 100 HG2 -0.10 -0.06 0.10 -0.04 1.67 1.57 1nz8A1 ARG 100 HG3 0.11 0.02 0.03 -0.04 1.67 1.78 1nz8A1 ARG 100 HD2 -1.05 -0.00 -0.11 -0.04 3.22 2.02 1nz8A1 ARG 100 HD3 -0.24 0.03 -0.06 -0.04 3.22 2.90 1nz8A1 PRO 101 HA 0.40 0.17 0.51 -0.51 4.44 5.01 1nz8A1 PRO 101 HB2 0.13 -0.07 0.11 -0.04 2.28 2.41 1nz8A1 PRO 101 HB3 -0.88 0.03 0.07 -0.04 2.02 1.20 1nz8A1 PRO 101 HG2 -0.06 0.06 -0.03 -0.04 2.03 1.96 1nz8A1 PRO 101 HG3 -0.49 0.04 0.06 -0.04 2.03 1.61 1nz8A1 PRO 101 HD2 -0.08 -0.06 0.16 -0.04 3.68 3.66 1nz8A1 PRO 101 HD3 -0.32 0.12 0.21 -0.04 3.65 3.62 1nz8A1 VAL 102 H 0.22 0.09 0.08 -0.55 8.24 8.07 1nz8A1 VAL 102 HA 0.10 0.11 0.64 -0.75 4.13 4.22 1nz8A1 VAL 102 HB 0.30 0.14 0.21 -0.04 2.12 2.73 1nz8A1 VAL 102 HG13 0.18 -0.01 -0.01 -0.04 0.97 1.09 1nz8A1 VAL 102 HG23 0.30 -0.00 -0.20 -0.04 0.95 1.00 1nz8A1 PRO 103 HA -0.24 0.09 0.51 -0.51 4.44 4.29 1nz8A1 PRO 103 HB2 -0.19 0.05 0.01 -0.04 2.28 2.11 1nz8A1 PRO 103 HB3 -0.52 0.01 0.01 -0.04 2.02 1.47 1nz8A1 PRO 103 HG2 -0.21 0.08 0.01 -0.04 2.03 1.87 1nz8A1 PRO 103 HG3 -0.76 -0.03 0.02 -0.04 2.03 1.22 1nz8A1 PRO 103 HD2 -0.05 0.15 0.07 -0.04 3.68 3.80 1nz8A1 PRO 103 HD3 -0.03 0.02 -0.11 -0.04 3.65 3.49 1nz8A1 LEU 104 H -0.05 0.43 0.36 -0.55 8.37 8.56 1nz8A1 LEU 104 HA -0.09 0.14 0.68 -0.75 4.35 4.33 1nz8A1 LEU 104 HB2 -0.16 -0.05 0.03 -0.04 1.64 1.42 1nz8A1 LEU 104 HB3 -0.25 -0.08 0.09 -0.04 1.64 1.35 1nz8A1 LEU 104 HG -0.07 0.12 0.13 -0.04 1.64 1.78 1nz8A1 LEU 104 HD13 -0.37 0.01 -0.06 -0.04 0.93 0.47 1nz8A1 LEU 104 HD23 -0.44 0.00 -0.04 -0.04 0.89 0.37 1nz8A1 SER 105 H -0.09 0.10 0.17 -0.55 8.46 8.09 1nz8A1 SER 105 HA -0.04 0.30 0.71 -0.75 4.49 4.71 1nz8A1 SER 105 HB2 -0.05 -0.00 0.16 -0.04 3.95 4.02 1nz8A1 SER 105 HB3 -0.03 -0.13 0.06 -0.04 3.93 3.79 1nz8A1 PRO 106 HA -0.02 0.11 0.38 -0.51 4.44 4.40 1nz8A1 PRO 106 HB2 -0.02 0.00 0.09 -0.04 2.28 2.31 1nz8A1 PRO 106 HB3 -0.01 0.10 0.09 -0.04 2.02 2.17 1nz8A1 PRO 106 HG2 -0.01 0.09 0.11 -0.04 2.03 2.18 1nz8A1 PRO 106 HG3 0.01 0.13 0.12 -0.04 2.03 2.25 1nz8A1 PRO 106 HD2 -0.02 0.09 0.23 -0.04 3.68 3.94 1nz8A1 PRO 106 HD3 -0.02 0.26 0.27 -0.04 3.65 4.11 1nz8A1 ASP 107 H -0.04 0.18 -0.11 -0.55 8.40 7.89 1nz8A1 ASP 107 HA -0.08 0.12 0.39 -0.75 4.63 4.30 1nz8A1 ASP 107 HB2 -0.01 -0.03 0.06 -0.04 2.71 2.68 1nz8A1 ASP 107 HB3 0.02 0.06 -0.03 -0.04 2.70 2.71 1nz8A1 GLU 108 H -0.06 0.08 -0.47 -0.55 8.60 7.60 1nz8A1 GLU 108 HA 0.04 0.14 0.58 -0.75 4.29 4.29 1nz8A1 GLU 108 HB2 -0.11 -0.02 0.18 -0.04 2.09 2.09 1nz8A1 GLU 108 HB3 -0.17 0.03 0.02 -0.04 1.99 1.82 1nz8A1 GLU 108 HG2 -0.06 0.06 0.03 -0.04 2.34 2.33 1nz8A1 GLU 108 HG3 -0.01 0.05 -0.01 -0.04 2.34 2.33 1nz8A1 VAL 109 H -0.16 0.69 -0.00 -0.55 8.24 8.22 1nz8A1 VAL 109 HA -0.53 0.02 0.37 -0.75 4.13 3.23 1nz8A1 VAL 109 HB -0.17 0.12 0.11 -0.04 2.12 2.13 1nz8A1 VAL 109 HG13 -0.92 -0.01 -0.12 -0.04 0.97 -0.12 1nz8A1 VAL 109 HG23 -0.11 -0.04 -0.23 -0.04 0.95 0.53 1nz8A1 ARG 110 H -0.18 0.55 -0.16 -0.55 8.46 8.13 1nz8A1 ARG 110 HA -0.16 0.02 0.38 -0.75 4.34 3.83 1nz8A1 ARG 110 HB2 -0.16 0.14 0.12 -0.04 1.90 1.96 1nz8A1 ARG 110 HB3 -0.27 0.06 -0.06 -0.04 1.80 1.49 1nz8A1 ARG 110 HG2 -0.11 -0.03 0.06 -0.04 1.67 1.54 1nz8A1 ARG 110 HG3 -0.09 -0.00 0.03 -0.04 1.67 1.57 1nz8A1 ARG 110 HD2 -0.12 0.01 -0.01 -0.04 3.22 3.06 1nz8A1 ARG 110 HD3 -0.11 0.01 -0.01 -0.04 3.22 3.07 1nz8A1 HIS 111 H -0.12 0.23 -0.62 -0.55 8.41 7.35 1nz8A1 HIS 111 HA -0.05 0.10 0.60 -0.75 4.63 4.52 1nz8A1 HIS 111 HB2 -0.08 0.11 0.21 -0.04 3.26 3.45 1nz8A1 HIS 111 HB3 -0.02 -0.02 -0.00 -0.04 3.20 3.11 1nz8A1 HIS 111 HD2 -0.02 -0.02 0.03 -0.04 6.97 6.92 1nz8A1 HIS 111 HE1 -0.02 -0.03 -0.01 -0.04 7.75 7.65 1nz8A1 ILE 112 H -0.16 0.53 -0.00 -0.55 8.25 8.07 1nz8A1 ILE 112 HA 0.06 0.10 0.57 -0.75 4.18 4.16 1nz8A1 ILE 112 HB -0.26 -0.04 0.05 -0.04 1.89 1.60 1nz8A1 ILE 112 HG12 -0.57 0.13 0.20 -0.04 1.49 1.21 1nz8A1 ILE 112 HG13 -0.59 -0.03 -0.30 -0.04 1.21 0.25 1nz8A1 ILE 112 HG23 -0.49 0.03 -0.04 -0.04 0.93 0.39 1nz8A1 ILE 112 HD13 -1.53 -0.03 -0.10 -0.04 0.88 -0.82 1nz8A1 LEU 113 H -0.21 0.42 -0.26 -0.55 8.37 7.77 1nz8A1 LEU 113 HA -0.16 0.11 0.64 -0.75 4.35 4.19 1nz8A1 LEU 113 HB2 -0.21 0.10 0.11 -0.04 1.64 1.60 1nz8A1 LEU 113 HB3 -0.13 -0.10 0.00 -0.04 1.64 1.38 1nz8A1 LEU 113 HG -0.79 0.12 -0.03 -0.04 1.64 0.89 1nz8A1 LEU 113 HD13 -0.26 -0.01 -0.11 -0.04 0.93 0.51 1nz8A1 LEU 113 HD23 -0.62 -0.02 -0.06 -0.04 0.89 0.15 1nz8A1 GLU 114 H -0.06 0.35 -0.24 -0.55 8.60 8.10 1nz8A1 GLU 114 HA -0.01 -0.23 0.51 -0.75 4.29 3.81 1nz8A1 GLU 114 HB2 -0.00 -0.04 0.05 -0.04 2.09 2.06 1nz8A1 GLU 114 HB3 -0.04 0.18 0.20 -0.04 1.99 2.30 1nz8A1 GLU 114 HG2 0.04 0.04 0.28 -0.04 2.34 2.66 1nz8A1 GLU 114 HG3 0.05 0.04 -0.13 -0.04 2.34 2.26 1nz8A1 VAL 115 H 0.02 0.17 -0.42 -0.55 8.24 7.46 1nz8A1 VAL 115 HA 0.03 0.12 0.54 -0.75 4.13 4.06 1nz8A1 VAL 115 HB 0.10 0.02 -0.00 -0.04 2.12 2.20 1nz8A1 VAL 115 HG13 0.06 -0.02 -0.01 -0.04 0.97 0.95 1nz8A1 VAL 115 HG23 0.07 0.02 0.05 -0.04 0.95 1.05 1nz8A1 SER 116 H 0.03 0.06 -0.36 -0.55 8.46 7.66 1nz8A1 SER 116 HA 0.05 0.26 0.51 -0.75 4.49 4.56 1nz8A1 SER 116 HB2 0.05 0.22 0.23 -0.04 3.95 4.41 1nz8A1 SER 116 HB3 0.03 -0.12 0.15 -0.04 3.93 3.95 1nz8A1 GLY 117 H 0.02 0.17 0.02 -0.55 8.43 8.09 1nz8A1 GLY 117 HA2 0.02 0.23 0.18 -0.51 4.01 3.93 1nz8A1 GLY 117 HA3 0.03 0.11 0.67 -0.51 4.01 4.32 1nz8A1 LEU 118 H 0.01 0.23 0.22 -0.55 8.37 8.28 1nz8A1 LEU 118 HA 0.04 0.26 0.95 -0.75 4.35 4.84 1nz8A1 LEU 118 HB2 0.00 -0.09 0.08 -0.04 1.64 1.59 1nz8A1 LEU 118 HB3 0.06 0.02 -0.02 -0.04 1.64 1.66 1nz8A1 LEU 118 HG 0.04 -0.04 -0.07 -0.04 1.64 1.53 1nz8A1 LEU 118 HD13 0.15 -0.02 -0.04 -0.04 0.93 0.99 1nz8A1 LEU 118 HD23 0.10 0.09 -0.18 -0.04 0.89 0.85 1nz8A1 LEU 119 H -0.00 0.11 0.02 -0.55 8.37 7.94 1nz8A1 LEU 119 HA 0.00 0.15 0.56 -0.75 4.35 4.30 1nz8A1 LEU 119 HB2 -0.03 -0.08 0.05 -0.04 1.64 1.54 1nz8A1 LEU 119 HB3 -0.02 0.04 -0.03 -0.04 1.64 1.58 1nz8A1 LEU 119 HG -0.01 0.05 0.05 -0.04 1.64 1.68 1nz8A1 LEU 119 HD13 -0.04 0.00 -0.00 -0.04 0.93 0.84 1nz8A1 LEU 119 HD23 -0.03 0.00 0.01 -0.04 0.89 0.83 1nz8A1 GLY 120 H 0.01 0.08 -0.11 -0.55 8.43 7.86 1nz8A1 GLY 120 HA2 0.01 0.10 0.03 -0.51 4.01 3.64 1nz8A1 GLY 120 HA3 0.01 0.13 0.34 -0.51 4.01 3.98