============================================================================= 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 -1.323 0.370 -5.924 -99.200 -91.000 TRP6 4 1.020 -2.904 0.294 -4.176 -99.200 -91.000 TYR 5 0.840 5.968 5.288 -3.544 -99.200 -91.000 HIS 8 0.900 9.618 -4.934 3.919 -99.200 -91.000 PHE 28 1.000 -0.986 13.993 13.251 -99.200 -91.000 PHE 35 1.000 -4.032 10.080 -3.683 -99.200 -91.000 PHE 61 1.000 2.238 -10.089 -1.593 -99.200 -91.000 TYR 64 0.840 6.433 -7.178 1.951 -99.200 -91.000 PHE 66 1.000 0.609 -5.184 -1.257 -99.200 -91.000 TRP 81 1.040 9.528 8.163 4.861 -99.200 -91.000 TRP6 81 1.020 8.556 6.042 4.510 -99.200 -91.000 PHE 93 1.000 15.206 0.817 6.157 -99.200 -91.000 HIS 110 0.900 -1.040 -11.879 -10.805 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nz8A19 SER 2 HA -0.01 -0.12 0.23 -0.75 4.49 3.85 1nz8A19 SER 2 HB2 -0.00 -0.02 0.07 -0.04 3.95 3.97 1nz8A19 SER 2 HB3 0.01 0.01 -0.06 -0.04 3.93 3.85 1nz8A19 ILE 3 H -0.01 0.09 0.12 -0.55 8.25 7.91 1nz8A19 ILE 3 HA 0.04 0.17 0.82 -0.75 4.18 4.47 1nz8A19 ILE 3 HB 0.06 0.26 0.15 -0.04 1.89 2.32 1nz8A19 ILE 3 HG12 -0.14 -0.09 -0.22 -0.04 1.49 0.99 1nz8A19 ILE 3 HG13 0.05 0.07 -0.11 -0.04 1.21 1.18 1nz8A19 ILE 3 HG23 0.20 0.05 -0.29 -0.04 0.93 0.85 1nz8A19 ILE 3 HD13 -0.06 -0.00 -0.10 -0.04 0.88 0.68 1nz8A19 GLU 4 H 0.01 0.49 0.32 -0.55 8.60 8.87 1nz8A19 GLU 4 HA -0.06 0.19 0.92 -0.75 4.29 4.59 1nz8A19 GLU 4 HB2 -0.06 0.00 -0.06 -0.04 2.09 1.93 1nz8A19 GLU 4 HB3 -0.44 -0.08 -0.06 -0.04 1.99 1.38 1nz8A19 GLU 4 HG2 -0.32 -0.04 -0.01 -0.04 2.34 1.92 1nz8A19 GLU 4 HG3 -0.07 0.03 0.13 -0.04 2.34 2.40 1nz8A19 TRP 5 H 0.09 0.20 0.10 -0.55 7.97 7.81 1nz8A19 TRP 5 HA 0.05 0.24 0.61 -0.75 4.62 4.76 1nz8A19 TRP 5 HB2 -0.13 -0.03 0.16 -0.04 3.23 3.19 1nz8A19 TRP 5 HB3 -0.06 -0.01 -0.04 -0.04 3.23 3.08 1nz8A19 TRP 5 HD1 -0.05 0.02 -0.08 -0.04 7.22 7.06 1nz8A19 TRP 5 HE1 0.00 0.05 -0.11 -0.04 10.20 10.10 1nz8A19 TRP 5 HE3 0.15 -0.06 -0.56 -0.04 7.59 7.07 1nz8A19 TRP 5 HZ2 0.05 0.06 -0.08 -0.04 7.44 7.43 1nz8A19 TRP 5 HZ3 0.14 -0.07 -0.31 -0.04 7.13 6.85 1nz8A19 TRP 5 HH2 0.09 0.02 -0.08 -0.04 7.19 7.17 1nz8A19 TYR 6 H 0.25 0.57 0.29 -0.55 8.29 8.85 1nz8A19 TYR 6 HA 0.11 0.01 0.51 -0.75 4.56 4.44 1nz8A19 TYR 6 HB2 0.04 0.04 0.22 -0.04 3.06 3.33 1nz8A19 TYR 6 HB3 0.04 0.04 0.02 -0.04 2.98 3.04 1nz8A19 TYR 6 HD2 -0.06 0.03 -0.01 -0.04 7.15 7.07 1nz8A19 TYR 6 HE2 -0.08 -0.09 -0.01 -0.04 6.85 6.63 1nz8A19 ALA 7 H 0.22 0.40 0.18 -0.55 8.40 8.66 1nz8A19 ALA 7 HA 0.35 0.41 0.84 -0.75 4.34 5.18 1nz8A19 ALA 7 HB3 0.41 -0.00 0.04 -0.04 1.41 1.82 1nz8A19 VAL 8 H 0.19 0.19 0.31 -0.55 8.24 8.38 1nz8A19 VAL 8 HA 0.28 0.14 0.79 -0.75 4.13 4.60 1nz8A19 VAL 8 HB 0.18 0.11 0.05 -0.04 2.12 2.42 1nz8A19 VAL 8 HG13 0.40 0.03 -0.22 -0.04 0.97 1.14 1nz8A19 VAL 8 HG23 0.14 0.02 -0.07 -0.04 0.95 0.99 1nz8A19 HIS 9 H 0.24 0.13 0.11 -0.55 8.41 8.34 1nz8A19 HIS 9 HA -0.31 0.51 0.94 -0.75 4.63 5.02 1nz8A19 HIS 9 HB2 -0.06 -0.09 -0.17 -0.04 3.26 2.91 1nz8A19 HIS 9 HB3 -0.13 0.04 -0.01 -0.04 3.20 3.05 1nz8A19 HIS 9 HD2 -0.11 -0.01 0.01 -0.04 6.97 6.82 1nz8A19 HIS 9 HE1 0.12 -0.04 -0.07 -0.04 7.75 7.72 1nz8A19 THR 10 H -0.08 0.40 0.20 -0.55 8.28 8.25 1nz8A19 THR 10 HA 0.00 0.16 0.68 -0.75 4.39 4.48 1nz8A19 THR 10 HB -0.01 -0.07 0.14 -0.04 4.32 4.34 1nz8A19 THR 10 HG23 -0.00 0.03 -0.47 -0.04 1.22 0.74 1nz8A19 LEU 11 H -0.01 0.20 0.17 -0.55 8.37 8.19 1nz8A19 LEU 11 HA 0.00 0.20 0.76 -0.75 4.35 4.56 1nz8A19 LEU 11 HB2 -0.01 0.04 0.15 -0.04 1.64 1.79 1nz8A19 LEU 11 HB3 -0.00 -0.04 -0.05 -0.04 1.64 1.51 1nz8A19 LEU 11 HG -0.01 0.04 0.00 -0.04 1.64 1.63 1nz8A19 LEU 11 HD13 -0.01 0.02 -0.00 -0.04 0.93 0.90 1nz8A19 LEU 11 HD23 -0.00 -0.03 0.09 -0.04 0.89 0.90 1nz8A19 VAL 12 H 0.01 0.24 0.18 -0.55 8.24 8.12 1nz8A19 VAL 12 HA 0.01 -0.02 0.51 -0.75 4.13 3.88 1nz8A19 VAL 12 HB 0.02 0.08 0.12 -0.04 2.12 2.30 1nz8A19 VAL 12 HG13 0.01 0.01 0.12 -0.04 0.97 1.07 1nz8A19 VAL 12 HG23 0.01 0.01 -0.03 -0.04 0.95 0.90 1nz8A19 GLY 13 H 0.01 0.14 0.24 -0.55 8.43 8.27 1nz8A19 GLY 13 HA2 0.00 0.04 0.41 -0.51 4.01 3.96 1nz8A19 GLY 13 HA3 0.00 0.26 0.73 -0.51 4.01 4.49 1nz8A19 GLN 14 H 0.00 0.27 -0.73 -0.55 8.47 7.47 1nz8A19 GLN 14 HA -0.00 0.16 0.62 -0.75 4.36 4.39 1nz8A19 GLN 14 HB2 -0.00 0.05 -0.04 -0.04 2.15 2.12 1nz8A19 GLN 14 HB3 -0.00 0.01 0.00 -0.04 2.02 1.99 1nz8A19 GLN 14 HG2 -0.01 0.03 -0.01 -0.04 2.40 2.37 1nz8A19 GLN 14 HG3 -0.00 -0.04 0.06 -0.04 2.39 2.37 1nz8A19 GLN 14 HE21 -0.00 -0.00 -0.03 -0.04 6.97 6.89 1nz8A19 GLN 14 HE22 -0.00 0.03 -0.03 -0.04 7.69 7.64 1nz8A19 GLU 15 H 0.00 0.26 0.03 -0.55 8.60 8.35 1nz8A19 GLU 15 HA -0.00 0.10 0.37 -0.75 4.29 4.01 1nz8A19 GLU 15 HB2 -0.00 0.09 -0.02 -0.04 2.09 2.12 1nz8A19 GLU 15 HB3 -0.00 0.04 0.06 -0.04 1.99 2.05 1nz8A19 GLU 15 HG2 0.00 -0.06 0.15 -0.04 2.34 2.40 1nz8A19 GLU 15 HG3 0.00 -0.10 -0.00 -0.04 2.34 2.20 1nz8A19 GLU 16 H 0.00 0.10 -0.49 -0.55 8.60 7.67 1nz8A19 GLU 16 HA 0.00 0.08 0.35 -0.75 4.29 3.98 1nz8A19 GLU 16 HB2 0.00 -0.03 0.06 -0.04 2.09 2.09 1nz8A19 GLU 16 HB3 0.00 0.08 0.05 -0.04 1.99 2.08 1nz8A19 GLU 16 HG2 0.00 0.03 -0.05 -0.04 2.34 2.28 1nz8A19 GLU 16 HG3 0.01 -0.00 -0.02 -0.04 2.34 2.28 1nz8A19 LYS 17 H 0.00 0.21 -0.21 -0.55 8.42 7.87 1nz8A19 LYS 17 HA 0.00 0.08 0.50 -0.75 4.32 4.15 1nz8A19 LYS 17 HB2 0.00 -0.02 0.12 -0.04 1.87 1.93 1nz8A19 LYS 17 HB3 -0.00 0.09 0.02 -0.04 1.79 1.86 1nz8A19 LYS 17 HG2 0.00 0.00 0.02 -0.04 1.46 1.44 1nz8A19 LYS 17 HG3 0.00 -0.01 0.06 -0.04 1.46 1.47 1nz8A19 LYS 17 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 1nz8A19 LYS 17 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.63 1nz8A19 LYS 17 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 1nz8A19 LYS 17 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95 1nz8A19 ALA 18 H 0.00 0.33 -0.26 -0.55 8.40 7.92 1nz8A19 ALA 18 HA 0.00 0.14 0.44 -0.75 4.34 4.17 1nz8A19 ALA 18 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 1nz8A19 LYS 19 H 0.01 0.60 -0.11 -0.55 8.42 8.37 1nz8A19 LYS 19 HA 0.02 -0.01 0.33 -0.75 4.32 3.91 1nz8A19 LYS 19 HB2 0.01 0.13 0.11 -0.04 1.87 2.09 1nz8A19 LYS 19 HB3 0.02 -0.02 0.00 -0.04 1.79 1.76 1nz8A19 LYS 19 HG2 0.02 -0.03 0.00 -0.04 1.46 1.41 1nz8A19 LYS 19 HG3 0.01 0.21 0.10 -0.04 1.46 1.74 1nz8A19 LYS 19 HD2 0.01 0.06 0.06 -0.04 1.69 1.78 1nz8A19 LYS 19 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1nz8A19 LYS 19 HE2 -0.01 -0.00 -0.10 -0.04 2.99 2.84 1nz8A19 LYS 19 HE3 0.00 0.01 -0.63 -0.04 2.99 2.33 1nz8A19 ALA 20 H 0.01 0.28 -0.36 -0.55 8.40 7.79 1nz8A19 ALA 20 HA 0.01 0.02 0.37 -0.75 4.34 3.99 1nz8A19 ALA 20 HB3 0.01 0.03 0.05 -0.04 1.41 1.45 1nz8A19 ASN 21 H 0.01 0.33 -0.36 -0.55 8.53 7.96 1nz8A19 ASN 21 HA 0.01 0.02 0.47 -0.75 4.76 4.50 1nz8A19 ASN 21 HB2 0.00 0.15 0.30 -0.04 2.88 3.29 1nz8A19 ASN 21 HB3 0.01 -0.04 0.01 -0.04 2.79 2.73 1nz8A19 ASN 21 HD21 0.00 0.08 0.04 -0.04 7.03 7.11 1nz8A19 ASN 21 HD22 -0.00 -0.08 -0.01 -0.04 7.74 7.62 1nz8A19 LEU 22 H 0.02 0.66 -0.01 -0.55 8.37 8.49 1nz8A19 LEU 22 HA 0.03 0.05 0.41 -0.75 4.35 4.08 1nz8A19 LEU 22 HB2 0.03 -0.00 0.09 -0.04 1.64 1.72 1nz8A19 LEU 22 HB3 0.03 -0.04 -0.03 -0.04 1.64 1.56 1nz8A19 LEU 22 HG 0.02 0.24 -0.10 -0.04 1.64 1.75 1nz8A19 LEU 22 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.80 1nz8A19 LEU 22 HD23 0.00 0.01 -0.10 -0.04 0.89 0.76 1nz8A19 GLU 23 H 0.03 0.59 0.04 -0.55 8.60 8.71 1nz8A19 GLU 23 HA 0.03 -0.02 0.27 -0.75 4.29 3.83 1nz8A19 GLU 23 HB2 0.02 0.22 0.11 -0.04 2.09 2.40 1nz8A19 GLU 23 HB3 0.02 -0.01 -0.06 -0.04 1.99 1.90 1nz8A19 GLU 23 HG2 0.04 -0.05 0.01 -0.04 2.34 2.30 1nz8A19 GLU 23 HG3 0.04 0.04 0.03 -0.04 2.34 2.40 1nz8A19 LYS 24 H 0.01 0.29 -0.90 -0.55 8.42 7.27 1nz8A19 LYS 24 HA -0.01 0.05 0.62 -0.75 4.32 4.23 1nz8A19 LYS 24 HB2 -0.01 0.20 0.18 -0.04 1.87 2.21 1nz8A19 LYS 24 HB3 -0.03 -0.09 0.05 -0.04 1.79 1.69 1nz8A19 LYS 24 HG2 -0.00 -0.07 0.01 -0.04 1.46 1.37 1nz8A19 LYS 24 HG3 -0.01 0.02 0.06 -0.04 1.46 1.49 1nz8A19 LYS 24 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.62 1nz8A19 LYS 24 HD3 -0.02 -0.05 0.04 -0.04 1.68 1.61 1nz8A19 LYS 24 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 1nz8A19 LYS 24 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.92 1nz8A19 ARG 25 H 0.03 0.55 0.11 -0.55 8.46 8.59 1nz8A19 ARG 25 HA -0.01 0.03 0.59 -0.75 4.34 4.20 1nz8A19 ARG 25 HB2 0.08 0.20 0.24 -0.04 1.90 2.38 1nz8A19 ARG 25 HB3 0.20 -0.08 -0.02 -0.04 1.80 1.86 1nz8A19 ARG 25 HG2 0.22 0.03 0.01 -0.04 1.67 1.90 1nz8A19 ARG 25 HG3 0.24 -0.07 0.07 -0.04 1.67 1.88 1nz8A19 ARG 25 HD2 0.04 0.32 0.11 -0.04 3.22 3.65 1nz8A19 ARG 25 HD3 0.06 -0.02 0.03 -0.04 3.22 3.26 1nz8A19 ILE 26 H 0.05 0.91 -0.12 -0.55 8.25 8.54 1nz8A19 ILE 26 HA 0.09 0.04 0.49 -0.75 4.18 4.04 1nz8A19 ILE 26 HB 0.04 0.09 -0.12 -0.04 1.89 1.86 1nz8A19 ILE 26 HG12 0.05 0.16 -0.19 -0.04 1.49 1.47 1nz8A19 ILE 26 HG13 0.04 -0.02 -0.22 -0.04 1.21 0.97 1nz8A19 ILE 26 HG23 0.02 -0.02 -0.17 -0.04 0.93 0.72 1nz8A19 ILE 26 HD13 0.03 -0.02 -0.08 -0.04 0.88 0.77 1nz8A19 LYS 27 H 0.02 0.28 -0.40 -0.55 8.42 7.77 1nz8A19 LYS 27 HA 0.03 0.07 0.77 -0.75 4.32 4.43 1nz8A19 LYS 27 HB2 0.02 0.25 0.14 -0.04 1.87 2.24 1nz8A19 LYS 27 HB3 -0.00 0.04 0.03 -0.04 1.79 1.82 1nz8A19 LYS 27 HG2 0.02 -0.04 0.09 -0.04 1.46 1.49 1nz8A19 LYS 27 HG3 0.02 -0.00 0.01 -0.04 1.46 1.45 1nz8A19 LYS 27 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 1nz8A19 LYS 27 HD3 0.01 0.03 -0.00 -0.04 1.68 1.67 1nz8A19 LYS 27 HE2 -0.01 0.03 -0.13 -0.04 2.99 2.85 1nz8A19 LYS 27 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1nz8A19 ALA 28 H -0.04 0.45 -0.04 -0.55 8.40 8.22 1nz8A19 ALA 28 HA -0.09 0.06 0.49 -0.75 4.34 4.04 1nz8A19 ALA 28 HB3 -0.26 -0.02 0.16 -0.04 1.41 1.25 1nz8A19 PHE 29 H 0.01 0.28 -0.18 -0.55 8.34 7.90 1nz8A19 PHE 29 HA -0.00 0.11 0.50 -0.75 4.62 4.47 1nz8A19 PHE 29 HB2 -0.01 0.23 0.08 -0.04 3.15 3.41 1nz8A19 PHE 29 HB3 -0.01 -0.06 -0.02 -0.04 3.06 2.93 1nz8A19 PHE 29 HD2 -0.01 0.11 0.07 -0.04 7.28 7.41 1nz8A19 PHE 29 HE2 -0.01 -0.00 -0.00 -0.04 7.38 7.32 1nz8A19 PHE 29 HZ -0.01 -0.00 -0.01 -0.04 7.32 7.25 1nz8A19 GLY 30 H 0.08 0.00 -0.81 -0.55 8.43 7.16 1nz8A19 GLY 30 HA2 0.05 0.08 0.25 -0.51 4.01 3.88 1nz8A19 GLY 30 HA3 0.06 0.15 0.57 -0.51 4.01 4.27 1nz8A19 LEU 31 H 0.07 0.72 0.12 -0.55 8.37 8.73 1nz8A19 LEU 31 HA 0.02 0.12 0.73 -0.75 4.35 4.48 1nz8A19 LEU 31 HB2 0.05 0.12 0.22 -0.04 1.64 1.99 1nz8A19 LEU 31 HB3 0.00 -0.15 0.25 -0.04 1.64 1.70 1nz8A19 LEU 31 HG 0.01 -0.02 -0.10 -0.04 1.64 1.50 1nz8A19 LEU 31 HD13 -0.01 -0.04 -0.12 -0.04 0.93 0.71 1nz8A19 LEU 31 HD23 0.09 0.07 -0.26 -0.04 0.89 0.75 1nz8A19 GLN 32 H 0.03 0.17 -0.51 -0.55 8.47 7.62 1nz8A19 GLN 32 HA 0.02 0.26 0.53 -0.75 4.36 4.42 1nz8A19 GLN 32 HB2 0.05 -0.02 0.05 -0.04 2.15 2.19 1nz8A19 GLN 32 HB3 0.08 0.03 0.16 -0.04 2.02 2.24 1nz8A19 GLN 32 HG2 0.05 0.07 -0.02 -0.04 2.40 2.46 1nz8A19 GLN 32 HG3 0.04 -0.02 -0.01 -0.04 2.39 2.36 1nz8A19 GLN 32 HE21 0.04 -0.00 0.02 -0.04 6.97 6.98 1nz8A19 GLN 32 HE22 0.04 -0.02 0.01 -0.04 7.69 7.68 1nz8A19 ASP 33 H -0.00 -0.01 -0.90 -0.55 8.40 6.94 1nz8A19 ASP 33 HA 0.12 0.23 0.73 -0.75 4.63 4.96 1nz8A19 ASP 33 HB2 0.02 0.00 0.03 -0.04 2.71 2.72 1nz8A19 ASP 33 HB3 0.02 -0.02 -0.04 -0.04 2.70 2.61 1nz8A19 LYS 34 H -0.13 0.12 -0.02 -0.55 8.42 7.84 1nz8A19 LYS 34 HA -0.32 0.28 0.96 -0.75 4.32 4.49 1nz8A19 LYS 34 HB2 -0.13 -0.03 0.16 -0.04 1.87 1.84 1nz8A19 LYS 34 HB3 -0.19 -0.11 0.00 -0.04 1.79 1.46 1nz8A19 LYS 34 HG2 -0.08 0.20 -0.10 -0.04 1.46 1.44 1nz8A19 LYS 34 HG3 -0.06 -0.11 -0.01 -0.04 1.46 1.24 1nz8A19 LYS 34 HD2 -0.09 -0.22 -0.00 -0.04 1.69 1.34 1nz8A19 LYS 34 HD3 -0.12 0.17 0.01 -0.04 1.68 1.70 1nz8A19 LYS 34 HE2 -0.06 0.21 0.11 -0.04 2.99 3.20 1nz8A19 LYS 34 HE3 -0.04 0.05 0.04 -0.04 2.99 3.00 1nz8A19 ILE 35 H -0.24 0.23 0.20 -0.55 8.25 7.89 1nz8A19 ILE 35 HA -0.35 -0.03 0.52 -0.75 4.18 3.57 1nz8A19 ILE 35 HB -0.08 0.10 0.07 -0.04 1.89 1.94 1nz8A19 ILE 35 HG12 -0.01 0.04 -0.03 -0.04 1.49 1.45 1nz8A19 ILE 35 HG13 -0.09 -0.08 -0.05 -0.04 1.21 0.95 1nz8A19 ILE 35 HG23 -0.02 0.00 -0.25 -0.04 0.93 0.62 1nz8A19 ILE 35 HD13 -0.05 0.07 0.13 -0.04 0.88 0.98 1nz8A19 PHE 36 H -0.27 0.17 0.02 -0.55 8.34 7.70 1nz8A19 PHE 36 HA -0.03 0.22 0.88 -0.75 4.62 4.93 1nz8A19 PHE 36 HB2 -0.16 0.06 0.22 -0.04 3.15 3.23 1nz8A19 PHE 36 HB3 -0.07 -0.05 -0.00 -0.04 3.06 2.90 1nz8A19 PHE 36 HD2 -0.08 0.07 -0.13 -0.04 7.28 7.09 1nz8A19 PHE 36 HE2 -0.04 0.00 -0.22 -0.04 7.38 7.08 1nz8A19 PHE 36 HZ -0.03 0.04 -0.07 -0.04 7.32 7.22 1nz8A19 GLN 37 H -0.07 0.23 0.21 -0.55 8.47 8.29 1nz8A19 GLN 37 HA 0.11 0.28 0.88 -0.75 4.36 4.88 1nz8A19 GLN 37 HB2 -0.61 -0.16 0.07 -0.04 2.15 1.40 1nz8A19 GLN 37 HB3 0.37 0.01 0.06 -0.04 2.02 2.42 1nz8A19 GLN 37 HG2 0.04 0.04 -0.25 -0.04 2.40 2.19 1nz8A19 GLN 37 HG3 -0.26 0.02 0.02 -0.04 2.39 2.13 1nz8A19 GLN 37 HE21 0.20 -0.02 -0.05 -0.04 6.97 7.06 1nz8A19 GLN 37 HE22 0.29 0.02 -0.05 -0.04 7.69 7.91 1nz8A19 VAL 38 H 0.24 0.19 -0.00 -0.55 8.24 8.12 1nz8A19 VAL 38 HA 0.30 0.29 0.81 -0.75 4.13 4.78 1nz8A19 VAL 38 HB 0.11 0.03 -0.22 -0.04 2.12 1.99 1nz8A19 VAL 38 HG13 0.10 -0.00 0.01 -0.04 0.97 1.04 1nz8A19 VAL 38 HG23 0.10 0.00 -0.07 -0.04 0.95 0.94 1nz8A19 LEU 39 H 0.57 0.12 0.04 -0.55 8.37 8.55 1nz8A19 LEU 39 HA 0.14 0.11 0.60 -0.75 4.35 4.44 1nz8A19 LEU 39 HB2 0.06 -0.06 0.04 -0.04 1.64 1.64 1nz8A19 LEU 39 HB3 0.07 0.06 -0.12 -0.04 1.64 1.60 1nz8A19 LEU 39 HG -0.03 -0.02 -0.05 -0.04 1.64 1.49 1nz8A19 LEU 39 HD13 0.08 0.01 -0.06 -0.04 0.93 0.92 1nz8A19 LEU 39 HD23 0.42 -0.01 -0.09 -0.04 0.89 1.17 1nz8A19 ILE 40 H 0.04 0.18 0.18 -0.55 8.25 8.09 1nz8A19 ILE 40 HA -0.10 0.17 0.82 -0.75 4.18 4.31 1nz8A19 ILE 40 HB 0.00 0.01 0.16 -0.04 1.89 2.02 1nz8A19 ILE 40 HG12 0.03 0.03 0.07 -0.04 1.49 1.58 1nz8A19 ILE 40 HG13 0.02 -0.01 0.02 -0.04 1.21 1.19 1nz8A19 ILE 40 HG23 -0.02 0.01 -0.09 -0.04 0.93 0.79 1nz8A19 ILE 40 HD13 0.01 0.02 -0.16 -0.04 0.88 0.71 1nz8A19 PRO 41 HA 0.08 0.09 0.39 -0.51 4.44 4.49 1nz8A19 PRO 41 HB2 0.26 -0.30 0.23 -0.04 2.28 2.43 1nz8A19 PRO 41 HB3 -0.52 0.02 0.08 -0.04 2.02 1.55 1nz8A19 PRO 41 HG2 -0.11 0.02 0.24 -0.04 2.03 2.14 1nz8A19 PRO 41 HG3 -0.55 -0.08 -0.15 -0.04 2.03 1.21 1nz8A19 PRO 41 HD2 -0.23 0.14 0.35 -0.04 3.68 3.90 1nz8A19 PRO 41 HD3 -0.85 -0.00 0.21 -0.04 3.65 2.96 1nz8A19 THR 42 H 0.07 0.42 0.44 -0.55 8.28 8.66 1nz8A19 THR 42 HA 0.03 -0.20 0.89 -0.75 4.39 4.36 1nz8A19 THR 42 HB 0.01 -0.11 0.25 -0.04 4.32 4.43 1nz8A19 THR 42 HG23 0.01 -0.05 -0.10 -0.04 1.22 1.04 1nz8A19 GLU 43 H 0.00 -0.07 -0.37 -0.55 8.60 7.62 1nz8A19 GLU 43 HA 0.01 0.19 0.51 -0.75 4.29 4.24 1nz8A19 GLU 43 HB2 -0.01 -0.02 -0.16 -0.04 2.09 1.86 1nz8A19 GLU 43 HB3 -0.01 0.03 0.06 -0.04 1.99 2.03 1nz8A19 GLU 43 HG2 -0.04 0.04 -0.26 -0.04 2.34 2.03 1nz8A19 GLU 43 HG3 -0.02 -0.23 -0.57 -0.04 2.34 1.48 1nz8A19 GLU 44 H -0.00 0.15 0.10 -0.55 8.60 8.31 1nz8A19 GLU 44 HA 0.00 0.32 0.84 -0.75 4.29 4.69 1nz8A19 GLU 44 HB2 0.01 0.05 -0.09 -0.04 2.09 2.01 1nz8A19 GLU 44 HB3 0.00 -0.07 0.01 -0.04 1.99 1.88 1nz8A19 GLU 44 HG2 0.00 -0.02 0.11 -0.04 2.34 2.39 1nz8A19 GLU 44 HG3 0.01 0.14 0.19 -0.04 2.34 2.64 1nz8A19 VAL 45 H 0.00 0.43 0.07 -0.55 8.24 8.19 1nz8A19 VAL 45 HA -0.00 0.18 0.92 -0.75 4.13 4.48 1nz8A19 VAL 45 HB -0.00 -0.03 -0.12 -0.04 2.12 1.93 1nz8A19 VAL 45 HG13 -0.00 0.03 -0.00 -0.04 0.97 0.95 1nz8A19 VAL 45 HG23 -0.00 0.04 -0.36 -0.04 0.95 0.58 1nz8A19 VAL 46 H -0.00 0.17 0.17 -0.55 8.24 8.03 1nz8A19 VAL 46 HA -0.00 0.36 1.11 -0.75 4.13 4.85 1nz8A19 VAL 46 HB -0.00 0.06 -0.01 -0.04 2.12 2.13 1nz8A19 VAL 46 HG13 -0.00 -0.02 0.08 -0.04 0.97 0.99 1nz8A19 VAL 46 HG23 -0.00 0.00 -0.04 -0.04 0.95 0.87 1nz8A19 GLU 47 H 0.00 0.26 0.27 -0.55 8.60 8.58 1nz8A19 GLU 47 HA -0.00 0.12 0.65 -0.75 4.29 4.31 1nz8A19 GLU 47 HB2 -0.00 -0.04 -0.32 -0.04 2.09 1.68 1nz8A19 GLU 47 HB3 -0.00 0.04 -0.14 -0.04 1.99 1.85 1nz8A19 GLU 47 HG2 -0.00 -0.01 0.19 -0.04 2.34 2.47 1nz8A19 GLU 47 HG3 -0.00 0.00 -0.02 -0.04 2.34 2.28 1nz8A19 LEU 48 H -0.00 0.23 0.16 -0.55 8.37 8.21 1nz8A19 LEU 48 HA 0.00 0.18 0.85 -0.75 4.35 4.63 1nz8A19 LEU 48 HB2 -0.00 0.05 0.05 -0.04 1.64 1.70 1nz8A19 LEU 48 HB3 0.00 -0.12 0.01 -0.04 1.64 1.49 1nz8A19 LEU 48 HG 0.00 0.05 -0.24 -0.04 1.64 1.41 1nz8A19 LEU 48 HD13 -0.00 0.02 -0.03 -0.04 0.93 0.87 1nz8A19 LEU 48 HD23 0.00 -0.00 0.06 -0.04 0.89 0.90 1nz8A19 ARG 49 H 0.00 0.07 0.07 -0.55 8.46 8.05 1nz8A19 ARG 49 HA 0.00 0.27 0.81 -0.75 4.34 4.67 1nz8A19 ARG 49 HB2 0.00 -0.04 -0.20 -0.04 1.90 1.61 1nz8A19 ARG 49 HB3 0.00 0.03 -0.18 -0.04 1.80 1.61 1nz8A19 ARG 49 HG2 0.00 0.01 -0.09 -0.04 1.67 1.56 1nz8A19 ARG 49 HG3 0.00 0.05 0.05 -0.04 1.67 1.72 1nz8A19 ARG 49 HD2 0.00 0.01 -0.08 -0.04 3.22 3.11 1nz8A19 ARG 49 HD3 0.00 0.12 -0.19 -0.04 3.22 3.11 1nz8A19 GLU 50 H 0.00 -0.02 0.01 -0.55 8.60 8.05 1nz8A19 GLU 50 HA 0.00 -0.01 0.32 -0.75 4.29 3.84 1nz8A19 GLU 50 HB2 0.00 0.22 -0.19 -0.04 2.09 2.09 1nz8A19 GLU 50 HB3 0.00 0.01 0.24 -0.04 1.99 2.20 1nz8A19 GLU 50 HG2 0.00 0.02 -0.01 -0.04 2.34 2.31 1nz8A19 GLU 50 HG3 0.00 -0.05 0.00 -0.04 2.34 2.25 1nz8A19 GLY 51 H 0.00 -0.13 -0.24 -0.55 8.43 7.51 1nz8A19 GLY 51 HA2 0.00 -0.07 0.38 -0.51 4.01 3.81 1nz8A19 GLY 51 HA3 0.00 0.24 0.75 -0.51 4.01 4.49 1nz8A19 GLY 52 H 0.00 0.14 0.10 -0.55 8.43 8.13 1nz8A19 GLY 52 HA2 0.00 0.02 0.35 -0.51 4.01 3.87 1nz8A19 GLY 52 HA3 0.00 0.28 0.84 -0.51 4.01 4.62 1nz8A19 LYS 53 H 0.00 0.04 -0.04 -0.55 8.42 7.87 1nz8A19 LYS 53 HA 0.00 0.20 0.68 -0.75 4.32 4.45 1nz8A19 LYS 53 HB2 0.00 0.01 -0.26 -0.04 1.87 1.58 1nz8A19 LYS 53 HB3 0.00 0.09 -0.02 -0.04 1.79 1.83 1nz8A19 LYS 53 HG2 0.00 0.04 0.02 -0.04 1.46 1.48 1nz8A19 LYS 53 HG3 0.00 -0.09 0.17 -0.04 1.46 1.50 1nz8A19 LYS 53 HD2 0.00 0.02 -0.11 -0.04 1.69 1.56 1nz8A19 LYS 53 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1nz8A19 LYS 53 HE2 0.00 0.18 0.29 -0.04 2.99 3.42 1nz8A19 LYS 53 HE3 0.00 -0.02 0.08 -0.04 2.99 3.01 1nz8A19 LYS 54 H 0.00 0.21 0.16 -0.55 8.42 8.24 1nz8A19 LYS 54 HA 0.00 0.20 0.96 -0.75 4.32 4.72 1nz8A19 LYS 54 HB2 0.00 0.04 -0.02 -0.04 1.87 1.85 1nz8A19 LYS 54 HB3 0.00 -0.03 0.07 -0.04 1.79 1.79 1nz8A19 LYS 54 HG2 0.00 -0.03 0.11 -0.04 1.46 1.50 1nz8A19 LYS 54 HG3 0.00 0.04 0.16 -0.04 1.46 1.63 1nz8A19 LYS 54 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 1nz8A19 LYS 54 HD3 0.00 0.04 0.02 -0.04 1.68 1.70 1nz8A19 LYS 54 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 1nz8A19 LYS 54 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1nz8A19 GLU 55 H 0.00 0.16 0.17 -0.55 8.60 8.38 1nz8A19 GLU 55 HA 0.00 0.26 0.90 -0.75 4.29 4.70 1nz8A19 GLU 55 HB2 0.00 -0.22 0.37 -0.04 2.09 2.21 1nz8A19 GLU 55 HB3 0.00 0.12 0.17 -0.04 1.99 2.24 1nz8A19 GLU 55 HG2 0.00 0.03 -0.04 -0.04 2.34 2.30 1nz8A19 GLU 55 HG3 0.00 0.02 0.08 -0.04 2.34 2.40 1nz8A19 VAL 56 H 0.00 0.02 -0.48 -0.55 8.24 7.23 1nz8A19 VAL 56 HA 0.00 0.26 0.88 -0.75 4.13 4.52 1nz8A19 VAL 56 HB 0.01 0.09 0.11 -0.04 2.12 2.29 1nz8A19 VAL 56 HG13 0.01 -0.01 -0.01 -0.04 0.97 0.92 1nz8A19 VAL 56 HG23 0.01 -0.01 0.09 -0.04 0.95 0.99 1nz8A19 VAL 57 H 0.00 0.53 0.09 -0.55 8.24 8.31 1nz8A19 VAL 57 HA 0.00 0.14 0.83 -0.75 4.13 4.35 1nz8A19 VAL 57 HB 0.00 -0.06 -0.04 -0.04 2.12 1.98 1nz8A19 VAL 57 HG13 0.00 0.04 0.04 -0.04 0.97 1.00 1nz8A19 VAL 57 HG23 0.00 -0.04 -0.26 -0.04 0.95 0.61 1nz8A19 ARG 58 H 0.00 0.12 0.18 -0.55 8.46 8.21 1nz8A19 ARG 58 HA 0.01 0.43 0.88 -0.75 4.34 4.91 1nz8A19 ARG 58 HB2 0.01 -0.06 0.02 -0.04 1.90 1.83 1nz8A19 ARG 58 HB3 0.01 -0.02 0.07 -0.04 1.80 1.82 1nz8A19 ARG 58 HG2 0.01 -0.05 0.08 -0.04 1.67 1.67 1nz8A19 ARG 58 HG3 0.01 0.37 0.19 -0.04 1.67 2.20 1nz8A19 ARG 58 HD2 0.01 0.10 -0.08 -0.04 3.22 3.21 1nz8A19 ARG 58 HD3 0.01 -0.10 -0.16 -0.04 3.22 2.93 1nz8A19 LYS 59 H 0.01 0.34 0.14 -0.55 8.42 8.36 1nz8A19 LYS 59 HA -0.00 0.16 0.49 -0.75 4.32 4.21 1nz8A19 LYS 59 HB2 -0.01 0.04 -0.51 -0.04 1.87 1.35 1nz8A19 LYS 59 HB3 -0.01 -0.03 -0.03 -0.04 1.79 1.68 1nz8A19 LYS 59 HG2 -0.01 0.02 0.07 -0.04 1.46 1.50 1nz8A19 LYS 59 HG3 -0.01 0.03 0.15 -0.04 1.46 1.60 1nz8A19 LYS 59 HD2 -0.01 0.12 -0.02 -0.04 1.69 1.74 1nz8A19 LYS 59 HD3 -0.01 -0.02 -0.12 -0.04 1.68 1.49 1nz8A19 LYS 59 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 1nz8A19 LYS 59 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1nz8A19 LYS 60 H -0.01 0.24 0.12 -0.55 8.42 8.21 1nz8A19 LYS 60 HA 0.00 0.24 1.06 -0.75 4.32 4.87 1nz8A19 LYS 60 HB2 -0.01 0.04 0.15 -0.04 1.87 2.00 1nz8A19 LYS 60 HB3 0.00 -0.00 -0.03 -0.04 1.79 1.72 1nz8A19 LYS 60 HG2 0.00 0.06 -0.26 -0.04 1.46 1.23 1nz8A19 LYS 60 HG3 -0.00 0.01 -0.02 -0.04 1.46 1.41 1nz8A19 LYS 60 HD2 0.00 0.02 -0.00 -0.04 1.69 1.67 1nz8A19 LYS 60 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.61 1nz8A19 LYS 60 HE2 0.00 0.05 -0.05 -0.04 2.99 2.95 1nz8A19 LYS 60 HE3 0.00 0.04 -0.01 -0.04 2.99 2.97 1nz8A19 LEU 61 H 0.02 0.49 0.10 -0.55 8.37 8.42 1nz8A19 LEU 61 HA -0.16 0.15 0.60 -0.75 4.35 4.18 1nz8A19 LEU 61 HB2 0.12 -0.03 -0.67 -0.04 1.64 1.01 1nz8A19 LEU 61 HB3 0.04 0.02 -0.22 -0.04 1.64 1.43 1nz8A19 LEU 61 HG 0.00 -0.07 -0.65 -0.04 1.64 0.88 1nz8A19 LEU 61 HD13 0.18 0.09 -0.17 -0.04 0.93 0.99 1nz8A19 LEU 61 HD23 -0.17 0.01 -0.08 -0.04 0.89 0.61 1nz8A19 PHE 62 H 0.17 0.28 -0.00 -0.55 8.34 8.24 1nz8A19 PHE 62 HA -0.07 0.28 0.87 -0.75 4.62 4.95 1nz8A19 PHE 62 HB2 -0.08 -0.04 0.14 -0.04 3.15 3.13 1nz8A19 PHE 62 HB3 -0.38 0.06 -0.03 -0.04 3.06 2.67 1nz8A19 PHE 62 HD2 -0.16 -0.02 -0.08 -0.04 7.28 6.98 1nz8A19 PHE 62 HE2 0.00 -0.00 -0.08 -0.04 7.38 7.26 1nz8A19 PHE 62 HZ -0.03 -0.02 -0.07 -0.04 7.32 7.16 1nz8A19 PRO 63 HA 0.07 -0.09 0.35 -0.51 4.44 4.26 1nz8A19 PRO 63 HB2 0.08 0.06 0.10 -0.04 2.28 2.48 1nz8A19 PRO 63 HB3 0.04 -0.03 0.06 -0.04 2.02 2.05 1nz8A19 PRO 63 HG2 0.01 0.06 0.03 -0.04 2.03 2.08 1nz8A19 PRO 63 HG3 0.00 0.01 -0.04 -0.04 2.03 1.96 1nz8A19 PRO 63 HD2 -0.01 0.13 0.10 -0.04 3.68 3.86 1nz8A19 PRO 63 HD3 -0.06 0.27 -0.49 -0.04 3.65 3.33 1nz8A19 GLY 64 H 0.06 0.03 0.23 -0.55 8.43 8.20 1nz8A19 GLY 64 HA2 -0.01 -0.09 0.19 -0.51 4.01 3.60 1nz8A19 GLY 64 HA3 -0.02 0.18 0.56 -0.51 4.01 4.22 1nz8A19 TYR 65 H 0.09 0.16 0.19 -0.55 8.29 8.18 1nz8A19 TYR 65 HA -0.10 0.46 0.96 -0.75 4.56 5.13 1nz8A19 TYR 65 HB2 0.01 0.18 0.01 -0.04 3.06 3.22 1nz8A19 TYR 65 HB3 -0.17 -0.11 -0.04 -0.04 2.98 2.62 1nz8A19 TYR 65 HD2 0.03 -0.02 -0.45 -0.04 7.15 6.68 1nz8A19 TYR 65 HE2 0.01 -0.01 -0.10 -0.04 6.85 6.72 1nz8A19 LEU 66 H 0.04 0.24 0.20 -0.55 8.37 8.31 1nz8A19 LEU 66 HA -0.22 0.15 0.83 -0.75 4.35 4.36 1nz8A19 LEU 66 HB2 0.04 -0.02 -0.03 -0.04 1.64 1.59 1nz8A19 LEU 66 HB3 0.06 0.04 -0.10 -0.04 1.64 1.60 1nz8A19 LEU 66 HG -0.04 0.09 0.06 -0.04 1.64 1.71 1nz8A19 LEU 66 HD13 -0.01 0.03 -0.35 -0.04 0.93 0.56 1nz8A19 LEU 66 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.76 1nz8A19 PHE 67 H -0.37 0.36 0.16 -0.55 8.34 7.94 1nz8A19 PHE 67 HA 0.22 0.06 0.53 -0.75 4.62 4.67 1nz8A19 PHE 67 HB2 -0.01 0.01 0.07 -0.04 3.15 3.18 1nz8A19 PHE 67 HB3 0.07 -0.05 -0.08 -0.04 3.06 2.96 1nz8A19 PHE 67 HD2 -0.13 0.01 -0.20 -0.04 7.28 6.93 1nz8A19 PHE 67 HE2 -0.31 0.02 -0.08 -0.04 7.38 6.98 1nz8A19 PHE 67 HZ -1.83 0.01 -0.06 -0.04 7.32 5.41 1nz8A19 ILE 68 H 0.49 0.29 -0.07 -0.55 8.25 8.41 1nz8A19 ILE 68 HA 0.31 0.26 0.96 -0.75 4.18 4.96 1nz8A19 ILE 68 HB 0.18 -0.05 0.19 -0.04 1.89 2.17 1nz8A19 ILE 68 HG12 0.15 -0.03 -0.14 -0.04 1.49 1.42 1nz8A19 ILE 68 HG13 0.23 -0.08 -0.86 -0.04 1.21 0.46 1nz8A19 ILE 68 HG23 0.06 0.02 -0.03 -0.04 0.93 0.93 1nz8A19 ILE 68 HD13 0.23 0.05 0.05 -0.04 0.88 1.16 1nz8A19 GLN 69 H -0.38 0.33 0.02 -0.55 8.47 7.90 1nz8A19 GLN 69 HA -0.79 0.23 0.63 -0.75 4.36 3.68 1nz8A19 GLN 69 HB2 -3.51 -0.04 0.02 -0.04 2.15 -1.42 1nz8A19 GLN 69 HB3 -0.77 -0.20 0.29 -0.04 2.02 1.30 1nz8A19 GLN 69 HG2 -0.42 0.01 -0.00 -0.04 2.40 1.95 1nz8A19 GLN 69 HG3 -0.40 0.15 -0.10 -0.04 2.39 2.01 1nz8A19 GLN 69 HE21 -0.13 0.02 -0.08 -0.04 6.97 6.74 1nz8A19 GLN 69 HE22 0.18 -0.01 -0.11 -0.04 7.69 7.71 1nz8A19 MET 70 H -0.03 0.40 0.30 -0.55 8.47 8.59 1nz8A19 MET 70 HA -0.42 0.32 0.87 -0.75 4.52 4.53 1nz8A19 MET 70 HB2 -0.18 -0.14 -0.04 -0.04 2.15 1.76 1nz8A19 MET 70 HB3 -0.12 -0.03 -0.06 -0.04 2.03 1.78 1nz8A19 MET 70 HG2 0.18 0.16 0.21 -0.04 2.63 3.15 1nz8A19 MET 70 HG3 0.01 -0.13 -0.08 -0.04 2.56 2.32 1nz8A19 MET 70 HE3 -0.06 -0.01 -0.13 -0.04 2.10 1.85 1nz8A19 ASP 71 H -0.25 0.17 0.09 -0.55 8.40 7.86 1nz8A19 ASP 71 HA 0.07 0.10 1.02 -0.75 4.63 5.07 1nz8A19 ASP 71 HB2 0.24 0.10 0.03 -0.04 2.71 3.04 1nz8A19 ASP 71 HB3 -0.02 -0.02 0.30 -0.04 2.70 2.91 1nz8A19 LEU 72 H 0.13 0.06 -0.01 -0.55 8.37 8.01 1nz8A19 LEU 72 HA -0.12 0.21 0.85 -0.75 4.35 4.54 1nz8A19 LEU 72 HB2 -0.83 0.01 -0.03 -0.04 1.64 0.75 1nz8A19 LEU 72 HB3 -0.40 0.01 -0.01 -0.04 1.64 1.20 1nz8A19 LEU 72 HG -0.45 -0.04 -0.21 -0.04 1.64 0.90 1nz8A19 LEU 72 HD13 -0.81 0.01 -0.06 -0.04 0.93 0.03 1nz8A19 LEU 72 HD23 -0.20 -0.01 -0.25 -0.04 0.89 0.40 1nz8A19 GLY 73 H 0.30 -0.06 0.08 -0.55 8.43 8.19 1nz8A19 GLY 73 HA2 0.11 0.02 0.35 -0.51 4.01 3.98 1nz8A19 GLY 73 HA3 0.12 0.04 0.30 -0.51 4.01 3.96 1nz8A19 ASP 74 H 0.01 0.11 0.15 -0.55 8.40 8.12 1nz8A19 ASP 74 HA 0.01 0.12 0.53 -0.75 4.63 4.54 1nz8A19 ASP 74 HB2 0.00 0.11 -0.49 -0.04 2.71 2.29 1nz8A19 ASP 74 HB3 -0.01 -0.25 0.08 -0.04 2.70 2.47 1nz8A19 GLU 75 H -0.02 0.14 0.17 -0.55 8.60 8.34 1nz8A19 GLU 75 HA -0.01 0.06 0.45 -0.75 4.29 4.04 1nz8A19 GLU 75 HB2 -0.01 0.27 0.11 -0.04 2.09 2.42 1nz8A19 GLU 75 HB3 -0.01 -0.08 -0.09 -0.04 1.99 1.77 1nz8A19 GLU 75 HG2 -0.01 -0.03 -0.03 -0.04 2.34 2.24 1nz8A19 GLU 75 HG3 -0.02 -0.00 -0.09 -0.04 2.34 2.19 1nz8A19 GLU 76 H -0.03 0.00 0.14 -0.55 8.60 8.17 1nz8A19 GLU 76 HA -0.03 0.16 0.54 -0.75 4.29 4.20 1nz8A19 GLU 76 HB2 -0.03 -0.04 0.23 -0.04 2.09 2.21 1nz8A19 GLU 76 HB3 -0.02 0.02 0.13 -0.04 1.99 2.08 1nz8A19 GLU 76 HG2 -0.04 -0.06 0.02 -0.04 2.34 2.22 1nz8A19 GLU 76 HG3 -0.05 0.09 -0.08 -0.04 2.34 2.25 1nz8A19 GLU 77 H -0.05 0.16 0.19 -0.55 8.60 8.34 1nz8A19 GLU 77 HA -0.13 0.24 0.88 -0.75 4.29 4.52 1nz8A19 GLU 77 HB2 -0.12 0.07 -0.02 -0.04 2.09 1.98 1nz8A19 GLU 77 HB3 -0.09 0.07 -0.07 -0.04 1.99 1.86 1nz8A19 GLU 77 HG2 -0.04 -0.09 0.07 -0.04 2.34 2.24 1nz8A19 GLU 77 HG3 -0.04 0.04 -0.09 -0.04 2.34 2.21 1nz8A19 PRO 78 HA -0.10 0.03 0.47 -0.51 4.44 4.33 1nz8A19 PRO 78 HB2 -0.09 -0.06 -0.03 -0.04 2.28 2.06 1nz8A19 PRO 78 HB3 -0.28 0.03 0.04 -0.04 2.02 1.77 1nz8A19 PRO 78 HG2 -0.63 0.06 0.14 -0.04 2.03 1.56 1nz8A19 PRO 78 HG3 -0.66 0.04 0.06 -0.04 2.03 1.43 1nz8A19 PRO 78 HD2 -0.30 0.13 0.19 -0.04 3.68 3.66 1nz8A19 PRO 78 HD3 -0.30 0.17 0.14 -0.04 3.65 3.62 1nz8A19 ASN 79 H -0.02 0.18 0.25 -0.55 8.53 8.39 1nz8A19 ASN 79 HA 0.06 0.24 0.67 -0.75 4.76 4.98 1nz8A19 ASN 79 HB2 -0.01 -0.11 0.26 -0.04 2.88 2.99 1nz8A19 ASN 79 HB3 0.00 0.07 0.06 -0.04 2.79 2.88 1nz8A19 ASN 79 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.98 1nz8A19 ASN 79 HD22 0.00 0.01 -0.00 -0.04 7.74 7.71 1nz8A19 GLU 80 H -0.01 0.17 0.16 -0.55 8.60 8.38 1nz8A19 GLU 80 HA -0.04 0.16 0.41 -0.75 4.29 4.07 1nz8A19 GLU 80 HB2 -0.02 -0.11 0.17 -0.04 2.09 2.09 1nz8A19 GLU 80 HB3 -0.03 0.13 0.03 -0.04 1.99 2.08 1nz8A19 GLU 80 HG2 -0.03 0.05 0.08 -0.04 2.34 2.40 1nz8A19 GLU 80 HG3 -0.02 -0.05 0.16 -0.04 2.34 2.39 1nz8A19 ALA 81 H -0.00 0.12 -0.03 -0.55 8.40 7.93 1nz8A19 ALA 81 HA 0.01 0.10 0.33 -0.75 4.34 4.03 1nz8A19 ALA 81 HB3 -0.02 0.01 0.01 -0.04 1.41 1.38 1nz8A19 TRP 82 H 0.19 0.02 -0.96 -0.55 7.97 6.67 1nz8A19 TRP 82 HA -0.06 0.07 0.61 -0.75 4.62 4.48 1nz8A19 TRP 82 HB2 -0.10 -0.11 -0.03 -0.04 3.23 2.95 1nz8A19 TRP 82 HB3 -0.07 0.21 0.03 -0.04 3.23 3.36 1nz8A19 TRP 82 HD1 -0.06 0.04 -0.01 -0.04 7.22 7.15 1nz8A19 TRP 82 HE1 -0.07 -0.00 0.00 -0.04 10.20 10.09 1nz8A19 TRP 82 HE3 -0.06 -0.02 -0.07 -0.04 7.59 7.39 1nz8A19 TRP 82 HZ2 -0.03 -0.01 -0.03 -0.04 7.44 7.33 1nz8A19 TRP 82 HZ3 0.01 0.02 -0.08 -0.04 7.13 7.05 1nz8A19 TRP 82 HH2 0.05 0.04 -0.10 -0.04 7.19 7.14 1nz8A19 GLU 83 H 0.05 0.49 0.01 -0.55 8.60 8.61 1nz8A19 GLU 83 HA -0.12 0.04 0.41 -0.75 4.29 3.87 1nz8A19 GLU 83 HB2 -0.06 0.02 0.23 -0.04 2.09 2.24 1nz8A19 GLU 83 HB3 -0.12 -0.02 -0.01 -0.04 1.99 1.79 1nz8A19 GLU 83 HG2 0.00 0.08 0.01 -0.04 2.34 2.39 1nz8A19 GLU 83 HG3 -0.04 -0.09 -0.08 -0.04 2.34 2.09 1nz8A19 VAL 84 H -0.08 0.33 -0.35 -0.55 8.24 7.59 1nz8A19 VAL 84 HA -0.13 0.17 0.54 -0.75 4.13 3.96 1nz8A19 VAL 84 HB -0.02 -0.00 -0.01 -0.04 2.12 2.04 1nz8A19 VAL 84 HG13 0.06 -0.00 -0.19 -0.04 0.97 0.80 1nz8A19 VAL 84 HG23 -0.11 0.06 -0.10 -0.04 0.95 0.76 1nz8A19 VAL 85 H -0.10 0.29 -0.09 -0.55 8.24 7.79 1nz8A19 VAL 85 HA -0.10 0.03 0.36 -0.75 4.13 3.67 1nz8A19 VAL 85 HB -0.36 0.01 0.12 -0.04 2.12 1.85 1nz8A19 VAL 85 HG13 -0.06 -0.01 -0.05 -0.04 0.97 0.81 1nz8A19 VAL 85 HG23 0.09 -0.03 0.08 -0.04 0.95 1.04 1nz8A19 ARG 86 H -0.55 0.50 -0.24 -0.55 8.46 7.62 1nz8A19 ARG 86 HA -0.49 0.07 0.47 -0.75 4.34 3.63 1nz8A19 ARG 86 HB2 -1.18 0.10 0.13 -0.04 1.90 0.92 1nz8A19 ARG 86 HB3 -0.41 0.02 -0.05 -0.04 1.80 1.32 1nz8A19 ARG 86 HG2 -0.24 -0.02 -0.01 -0.04 1.67 1.36 1nz8A19 ARG 86 HG3 -0.35 0.03 0.09 -0.04 1.67 1.40 1nz8A19 ARG 86 HD2 -0.08 -0.03 -0.01 -0.04 3.22 3.06 1nz8A19 ARG 86 HD3 -1.32 -0.03 0.00 -0.04 3.22 1.83 1nz8A19 GLY 87 H -0.21 0.13 -0.72 -0.55 8.43 7.08 1nz8A19 GLY 87 HA2 -0.11 0.13 0.78 -0.51 4.01 4.31 1nz8A19 GLY 87 HA3 -0.11 0.02 0.31 -0.51 4.01 3.72 1nz8A19 THR 88 H -0.12 0.21 -0.41 -0.55 8.28 7.41 1nz8A19 THR 88 HA -0.02 0.12 0.69 -0.75 4.39 4.43 1nz8A19 THR 88 HB -0.02 -0.04 -0.15 -0.04 4.32 4.06 1nz8A19 THR 88 HG23 0.01 -0.05 -0.16 -0.04 1.22 0.99 1nz8A19 PRO 89 HA -0.02 0.01 0.35 -0.51 4.44 4.26 1nz8A19 PRO 89 HB2 -0.01 -0.01 0.09 -0.04 2.28 2.31 1nz8A19 PRO 89 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 1nz8A19 PRO 89 HG2 0.00 0.01 0.09 -0.04 2.03 2.10 1nz8A19 PRO 89 HG3 -0.00 0.07 0.09 -0.04 2.03 2.14 1nz8A19 PRO 89 HD2 0.00 0.05 0.17 -0.04 3.68 3.86 1nz8A19 PRO 89 HD3 0.00 0.28 0.28 -0.04 3.65 4.16 1nz8A19 GLY 90 H -0.02 0.16 0.16 -0.55 8.43 8.18 1nz8A19 GLY 90 HA2 -0.01 -0.06 0.29 -0.51 4.01 3.72 1nz8A19 GLY 90 HA3 -0.01 0.19 0.86 -0.51 4.01 4.54 1nz8A19 ILE 91 H -0.04 0.37 0.05 -0.55 8.25 8.07 1nz8A19 ILE 91 HA -0.03 0.09 0.61 -0.75 4.18 4.09 1nz8A19 ILE 91 HB -0.10 0.14 0.13 -0.04 1.89 2.03 1nz8A19 ILE 91 HG12 -0.17 -0.03 0.07 -0.04 1.49 1.32 1nz8A19 ILE 91 HG13 -0.05 -0.05 -0.11 -0.04 1.21 0.96 1nz8A19 ILE 91 HG23 -0.08 -0.04 0.05 -0.04 0.93 0.81 1nz8A19 ILE 91 HD13 -0.03 -0.00 0.06 -0.04 0.88 0.86 1nz8A19 THR 92 H -0.02 0.35 0.16 -0.55 8.28 8.22 1nz8A19 THR 92 HA -0.03 0.04 0.34 -0.75 4.39 3.98 1nz8A19 THR 92 HB -0.02 -0.05 0.03 -0.04 4.32 4.23 1nz8A19 THR 92 HG23 -0.02 -0.00 -0.14 -0.04 1.22 1.02 1nz8A19 GLY 93 H -0.03 0.11 -0.18 -0.55 8.43 7.78 1nz8A19 GLY 93 HA2 -0.09 0.15 0.38 -0.51 4.01 3.95 1nz8A19 GLY 93 HA3 -0.26 -0.02 0.33 -0.51 4.01 3.55 1nz8A19 PHE 94 H -0.66 0.24 0.11 -0.55 8.34 7.47 1nz8A19 PHE 94 HA 0.04 0.10 0.70 -0.75 4.62 4.71 1nz8A19 PHE 94 HB2 0.09 0.05 0.25 -0.04 3.15 3.51 1nz8A19 PHE 94 HB3 0.16 0.10 -0.06 -0.04 3.06 3.22 1nz8A19 PHE 94 HD2 0.02 -0.02 -0.30 -0.04 7.28 6.94 1nz8A19 PHE 94 HE2 0.01 0.01 -0.10 -0.04 7.38 7.26 1nz8A19 PHE 94 HZ 0.02 0.01 -0.07 -0.04 7.32 7.23 1nz8A19 VAL 95 H 0.21 0.37 0.22 -0.55 8.24 8.50 1nz8A19 VAL 95 HA -1.22 0.04 0.38 -0.75 4.13 2.58 1nz8A19 VAL 95 HB 0.11 -0.02 0.22 -0.04 2.12 2.39 1nz8A19 VAL 95 HG13 0.19 -0.00 -0.12 -0.04 0.97 0.99 1nz8A19 VAL 95 HG23 0.25 0.01 -0.03 -0.04 0.95 1.14 1nz8A19 GLY 96 H 0.27 0.15 0.04 -0.55 8.43 8.35 1nz8A19 GLY 96 HA2 0.42 -0.01 0.16 -0.51 4.01 4.07 1nz8A19 GLY 96 HA3 0.09 0.24 0.90 -0.51 4.01 4.73 1nz8A19 ALA 97 H 0.10 0.17 0.02 -0.55 8.40 8.14 1nz8A19 ALA 97 HA 0.05 0.14 0.87 -0.75 4.34 4.65 1nz8A19 ALA 97 HB3 0.06 0.01 0.01 -0.04 1.41 1.45 1nz8A19 GLY 98 H 0.02 0.17 -0.01 -0.55 8.43 8.07 1nz8A19 GLY 98 HA2 -0.01 0.01 0.38 -0.51 4.01 3.87 1nz8A19 GLY 98 HA3 -0.01 0.04 0.43 -0.51 4.01 3.96 1nz8A19 MET 99 H -0.03 0.40 0.44 -0.55 8.47 8.73 1nz8A19 MET 99 HA -0.13 0.14 0.80 -0.75 4.52 4.57 1nz8A19 MET 99 HB2 -0.06 0.09 0.04 -0.04 2.15 2.18 1nz8A19 MET 99 HB3 -0.15 -0.09 0.14 -0.04 2.03 1.89 1nz8A19 MET 99 HG2 -0.08 0.02 -0.02 -0.04 2.63 2.51 1nz8A19 MET 99 HG3 -0.05 -0.08 -0.04 -0.04 2.56 2.35 1nz8A19 MET 99 HE3 -0.08 -0.00 -0.00 -0.04 2.10 1.97 1nz8A19 ARG 100 H -0.22 0.09 0.15 -0.55 8.46 7.93 1nz8A19 ARG 100 HA -0.26 -0.03 0.48 -0.75 4.34 3.77 1nz8A19 ARG 100 HB2 -0.04 0.03 0.10 -0.04 1.90 1.95 1nz8A19 ARG 100 HB3 0.24 0.00 0.07 -0.04 1.80 2.06 1nz8A19 ARG 100 HG2 -0.31 -0.03 0.06 -0.04 1.67 1.34 1nz8A19 ARG 100 HG3 -0.09 0.00 0.10 -0.04 1.67 1.64 1nz8A19 ARG 100 HD2 0.39 0.02 0.00 -0.04 3.22 3.59 1nz8A19 ARG 100 HD3 0.11 0.02 -0.02 -0.04 3.22 3.29 1nz8A19 PRO 101 HA 0.09 0.18 0.42 -0.51 4.44 4.62 1nz8A19 PRO 101 HB2 0.16 0.02 -0.03 -0.04 2.28 2.38 1nz8A19 PRO 101 HB3 -0.03 0.01 0.09 -0.04 2.02 2.04 1nz8A19 PRO 101 HG2 -0.47 0.03 0.04 -0.04 2.03 1.59 1nz8A19 PRO 101 HG3 -1.08 0.06 0.06 -0.04 2.03 1.02 1nz8A19 PRO 101 HD2 -0.22 0.06 0.03 -0.04 3.68 3.50 1nz8A19 PRO 101 HD3 -0.50 0.04 0.22 -0.04 3.65 3.37 1nz8A19 VAL 102 H 0.24 0.06 0.08 -0.55 8.24 8.07 1nz8A19 VAL 102 HA 0.08 0.16 0.55 -0.75 4.13 4.18 1nz8A19 VAL 102 HB 0.19 0.16 -0.11 -0.04 2.12 2.31 1nz8A19 VAL 102 HG13 0.28 -0.04 0.01 -0.04 0.97 1.18 1nz8A19 VAL 102 HG23 0.15 -0.02 -0.07 -0.04 0.95 0.98 1nz8A19 PRO 103 HA -0.22 0.25 0.53 -0.51 4.44 4.49 1nz8A19 PRO 103 HB2 -0.29 0.11 -0.01 -0.04 2.28 2.05 1nz8A19 PRO 103 HB3 -1.03 -0.08 -0.02 -0.04 2.02 0.85 1nz8A19 PRO 103 HG2 -0.11 0.06 0.10 -0.04 2.03 2.05 1nz8A19 PRO 103 HG3 -0.17 0.01 0.02 -0.04 2.03 1.86 1nz8A19 PRO 103 HD2 0.00 0.18 0.09 -0.04 3.68 3.91 1nz8A19 PRO 103 HD3 0.06 0.04 0.00 -0.04 3.65 3.71 1nz8A19 LEU 104 H -0.05 0.31 0.33 -0.55 8.37 8.41 1nz8A19 LEU 104 HA -0.07 0.14 0.54 -0.75 4.35 4.20 1nz8A19 LEU 104 HB2 -0.18 -0.04 0.03 -0.04 1.64 1.41 1nz8A19 LEU 104 HB3 -0.19 -0.11 0.13 -0.04 1.64 1.43 1nz8A19 LEU 104 HG -0.46 -0.02 0.00 -0.04 1.64 1.12 1nz8A19 LEU 104 HD13 -0.05 0.05 -0.05 -0.04 0.93 0.84 1nz8A19 LEU 104 HD23 -0.20 0.03 0.13 -0.04 0.89 0.81 1nz8A19 SER 105 H -0.08 0.09 0.19 -0.55 8.46 8.11 1nz8A19 SER 105 HA -0.03 0.32 0.74 -0.75 4.49 4.76 1nz8A19 SER 105 HB2 -0.03 0.07 0.15 -0.04 3.95 4.10 1nz8A19 SER 105 HB3 -0.03 0.14 0.12 -0.04 3.93 4.12 1nz8A19 PRO 106 HA 0.03 0.09 0.36 -0.51 4.44 4.41 1nz8A19 PRO 106 HB2 0.01 0.03 0.02 -0.04 2.28 2.30 1nz8A19 PRO 106 HB3 0.03 0.09 0.11 -0.04 2.02 2.21 1nz8A19 PRO 106 HG2 0.01 0.09 0.10 -0.04 2.03 2.18 1nz8A19 PRO 106 HG3 0.02 0.11 0.12 -0.04 2.03 2.25 1nz8A19 PRO 106 HD2 -0.01 0.09 0.24 -0.04 3.68 3.96 1nz8A19 PRO 106 HD3 -0.00 0.26 0.28 -0.04 3.65 4.14 1nz8A19 ASP 107 H -0.02 0.08 -0.41 -0.55 8.40 7.51 1nz8A19 ASP 107 HA 0.01 0.17 0.53 -0.75 4.63 4.59 1nz8A19 ASP 107 HB2 -0.02 -0.05 0.07 -0.04 2.71 2.67 1nz8A19 ASP 107 HB3 -0.01 0.06 -0.03 -0.04 2.70 2.68 1nz8A19 GLU 108 H -0.05 0.07 -0.08 -0.55 8.60 7.98 1nz8A19 GLU 108 HA -0.07 0.14 0.52 -0.75 4.29 4.12 1nz8A19 GLU 108 HB2 -0.08 0.00 0.15 -0.04 2.09 2.11 1nz8A19 GLU 108 HB3 -0.13 -0.04 0.14 -0.04 1.99 1.92 1nz8A19 GLU 108 HG2 -0.11 0.04 0.02 -0.04 2.34 2.24 1nz8A19 GLU 108 HG3 -0.14 -0.03 -0.01 -0.04 2.34 2.12 1nz8A19 VAL 109 H -0.12 0.79 -0.05 -0.55 8.24 8.31 1nz8A19 VAL 109 HA -0.45 0.02 0.35 -0.75 4.13 3.30 1nz8A19 VAL 109 HB -0.10 0.09 -0.02 -0.04 2.12 2.04 1nz8A19 VAL 109 HG13 -0.81 -0.01 -0.11 -0.04 0.97 0.00 1nz8A19 VAL 109 HG23 -0.10 -0.03 -0.24 -0.04 0.95 0.55 1nz8A19 ARG 110 H -0.06 0.35 -0.40 -0.55 8.46 7.80 1nz8A19 ARG 110 HA -0.07 0.01 0.34 -0.75 4.34 3.86 1nz8A19 ARG 110 HB2 -0.01 0.14 0.15 -0.04 1.90 2.14 1nz8A19 ARG 110 HB3 0.01 0.14 0.06 -0.04 1.80 1.97 1nz8A19 ARG 110 HG2 -0.04 -0.09 0.08 -0.04 1.67 1.58 1nz8A19 ARG 110 HG3 -0.01 0.01 0.03 -0.04 1.67 1.67 1nz8A19 ARG 110 HD2 0.00 0.03 -0.01 -0.04 3.22 3.20 1nz8A19 ARG 110 HD3 -0.06 -0.02 -0.14 -0.04 3.22 2.96 1nz8A19 HIS 111 H 0.05 0.27 -0.57 -0.55 8.41 7.61 1nz8A19 HIS 111 HA -0.04 0.08 0.49 -0.75 4.63 4.41 1nz8A19 HIS 111 HB2 -0.06 0.12 0.22 -0.04 3.26 3.51 1nz8A19 HIS 111 HB3 -0.01 -0.00 0.02 -0.04 3.20 3.16 1nz8A19 HIS 111 HD2 -0.00 -0.00 -0.02 -0.04 6.97 6.90 1nz8A19 HIS 111 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.68 1nz8A19 ILE 112 H -0.06 0.46 0.04 -0.55 8.25 8.15 1nz8A19 ILE 112 HA 0.12 0.06 0.39 -0.75 4.18 4.00 1nz8A19 ILE 112 HB 0.08 -0.03 0.03 -0.04 1.89 1.93 1nz8A19 ILE 112 HG12 -0.45 0.09 0.20 -0.04 1.49 1.29 1nz8A19 ILE 112 HG13 -0.52 0.02 -0.20 -0.04 1.21 0.47 1nz8A19 ILE 112 HG23 -0.24 0.02 -0.00 -0.04 0.93 0.67 1nz8A19 ILE 112 HD13 -1.56 -0.03 -0.06 -0.04 0.88 -0.82 1nz8A19 LEU 113 H -0.17 0.46 -0.52 -0.55 8.37 7.59 1nz8A19 LEU 113 HA -0.16 0.04 0.46 -0.75 4.35 3.94 1nz8A19 LEU 113 HB2 -0.18 0.21 0.11 -0.04 1.64 1.74 1nz8A19 LEU 113 HB3 -0.08 -0.05 -0.06 -0.04 1.64 1.41 1nz8A19 LEU 113 HG -0.12 -0.05 -0.01 -0.04 1.64 1.42 1nz8A19 LEU 113 HD13 -0.93 0.04 -0.10 -0.04 0.93 -0.10 1nz8A19 LEU 113 HD23 0.03 -0.00 -0.11 -0.04 0.89 0.77 1nz8A19 GLU 114 H -0.07 0.51 -0.17 -0.55 8.60 8.32 1nz8A19 GLU 114 HA -0.04 -0.36 0.57 -0.75 4.29 3.72 1nz8A19 GLU 114 HB2 -0.12 0.22 0.25 -0.04 2.09 2.40 1nz8A19 GLU 114 HB3 -0.08 0.03 -0.03 -0.04 1.99 1.86 1nz8A19 GLU 114 HG2 -0.05 -0.11 -0.15 -0.04 2.34 1.99 1nz8A19 GLU 114 HG3 -0.06 0.03 0.04 -0.04 2.34 2.31 1nz8A19 VAL 115 H -0.01 0.35 -0.23 -0.55 8.24 7.80 1nz8A19 VAL 115 HA 0.00 0.10 0.51 -0.75 4.13 3.98 1nz8A19 VAL 115 HB 0.09 0.01 0.05 -0.04 2.12 2.22 1nz8A19 VAL 115 HG13 0.03 0.05 -0.00 -0.04 0.97 1.00 1nz8A19 VAL 115 HG23 0.04 0.01 -0.01 -0.04 0.95 0.94 1nz8A19 SER 116 H 0.02 0.30 -0.20 -0.55 8.46 8.04 1nz8A19 SER 116 HA 0.05 0.13 0.49 -0.75 4.49 4.40 1nz8A19 SER 116 HB2 0.05 0.17 0.16 -0.04 3.95 4.29 1nz8A19 SER 116 HB3 0.01 -0.13 0.15 -0.04 3.93 3.91 1nz8A19 GLY 117 H 0.01 0.18 -0.06 -0.55 8.43 8.01 1nz8A19 GLY 117 HA2 0.01 0.02 0.16 -0.51 4.01 3.69 1nz8A19 GLY 117 HA3 0.02 0.18 0.69 -0.51 4.01 4.39 1nz8A19 LEU 118 H 0.01 0.05 0.19 -0.55 8.37 8.08 1nz8A19 LEU 118 HA 0.04 0.25 0.89 -0.75 4.35 4.77 1nz8A19 LEU 118 HB2 0.02 -0.07 0.06 -0.04 1.64 1.61 1nz8A19 LEU 118 HB3 0.06 0.02 0.02 -0.04 1.64 1.70 1nz8A19 LEU 118 HG 0.02 -0.06 -0.16 -0.04 1.64 1.41 1nz8A19 LEU 118 HD13 0.10 -0.02 -0.05 -0.04 0.93 0.93 1nz8A19 LEU 118 HD23 0.08 0.03 -0.15 -0.04 0.89 0.81 1nz8A19 LEU 119 H -0.00 0.12 0.10 -0.55 8.37 8.04 1nz8A19 LEU 119 HA 0.00 0.22 0.76 -0.75 4.35 4.58 1nz8A19 LEU 119 HB2 -0.02 -0.07 0.01 -0.04 1.64 1.52 1nz8A19 LEU 119 HB3 -0.02 0.05 -0.04 -0.04 1.64 1.59 1nz8A19 LEU 119 HG 0.01 0.02 -0.08 -0.04 1.64 1.54 1nz8A19 LEU 119 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.86 1nz8A19 LEU 119 HD23 -0.00 0.01 0.02 -0.04 0.89 0.88 1nz8A19 GLY 120 H -0.01 -0.07 0.10 -0.55 8.43 7.90 1nz8A19 GLY 120 HA2 -0.01 0.24 0.72 -0.51 4.01 4.45 1nz8A19 GLY 120 HA3 -0.02 0.07 0.18 -0.51 4.01 3.74