============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 4 0.900 47.074 -20.033 20.369 -99.200 -91.000 TYR 7 0.840 32.611 -19.581 13.109 -99.200 -91.000 HIS 25 0.900 36.061 -11.180 28.776 -99.200 -91.000 PHE 28 1.000 32.646 -19.593 25.651 -99.200 -91.000 PHE 31 1.000 35.324 -23.024 29.687 -99.200 -91.000 PHE 50 1.000 35.993 -15.394 13.978 -99.200 -91.000 PHE 53 1.000 39.138 -19.158 25.601 -99.200 -91.000 PHE 69 1.000 25.246 -22.414 28.769 -99.200 -91.000 PHE 71 1.000 25.632 -16.174 25.270 -99.200 -91.000 TYR 72 0.840 22.345 -12.812 24.783 -99.200 -91.000 TYR 80 0.840 39.553 -27.194 18.952 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nz4A1 ARG 7 HA -0.09 -0.08 0.21 -0.75 4.34 3.62 2nz4A1 PRO 8 HA -1.96 0.00 0.33 -0.51 4.44 2.31 2nz4A1 PRO 8 HB2 -0.37 -0.03 -0.06 -0.04 2.28 1.78 2nz4A1 PRO 8 HB3 -0.69 -0.01 0.05 -0.04 2.02 1.33 2nz4A1 PRO 8 HG2 -0.24 -0.00 0.04 -0.04 2.03 1.79 2nz4A1 PRO 8 HG3 -0.43 0.04 0.07 -0.04 2.03 1.67 2nz4A1 PRO 8 HD2 -0.20 0.07 0.13 -0.04 3.68 3.65 2nz4A1 PRO 8 HD3 -0.20 0.13 0.16 -0.04 3.65 3.69 2nz4A1 ASN 9 H -0.29 0.19 0.18 -0.55 8.53 8.07 2nz4A1 ASN 9 HA -0.13 0.11 0.70 -0.75 4.76 4.69 2nz4A1 ASN 9 HB2 0.02 0.32 -0.24 -0.04 2.88 2.94 2nz4A1 ASN 9 HB3 0.13 0.09 0.05 -0.04 2.79 3.01 2nz4A1 ASN 9 HD21 0.06 -0.17 -0.13 -0.04 7.03 6.75 2nz4A1 ASN 9 HD22 0.01 0.27 -0.05 -0.04 7.74 7.93 2nz4A1 HIS 10 H 0.07 0.16 0.14 -0.55 8.41 8.23 2nz4A1 HIS 10 HA 0.10 0.01 0.43 -0.75 4.63 4.42 2nz4A1 HIS 10 HB2 0.06 -0.12 0.13 -0.04 3.26 3.29 2nz4A1 HIS 10 HB3 0.09 0.27 0.02 -0.04 3.20 3.53 2nz4A1 HIS 10 HD2 0.06 0.09 -0.34 -0.04 6.97 6.74 2nz4A1 HIS 10 HE1 0.01 0.03 0.01 -0.04 7.75 7.76 2nz4A1 THR 11 H 0.19 0.04 -0.03 -0.55 8.28 7.93 2nz4A1 THR 11 HA 0.17 0.36 0.97 -0.75 4.39 5.15 2nz4A1 THR 11 HB 0.21 0.02 0.03 -0.04 4.32 4.54 2nz4A1 THR 11 HG23 0.27 0.02 -0.26 -0.04 1.22 1.21 2nz4A1 ILE 12 H 0.13 0.49 0.35 -0.55 8.25 8.67 2nz4A1 ILE 12 HA 0.08 0.18 1.08 -0.75 4.18 4.77 2nz4A1 ILE 12 HB -0.11 0.07 -0.01 -0.04 1.89 1.80 2nz4A1 ILE 12 HG12 -0.05 -0.01 0.23 -0.04 1.49 1.62 2nz4A1 ILE 12 HG13 -0.24 -0.01 -0.16 -0.04 1.21 0.76 2nz4A1 ILE 12 HG23 0.00 0.01 -0.03 -0.04 0.93 0.87 2nz4A1 ILE 12 HD13 -0.30 0.00 -0.05 -0.04 0.88 0.49 2nz4A1 TYR 13 H 0.07 0.90 0.27 -0.55 8.29 8.97 2nz4A1 TYR 13 HA -0.46 0.17 0.87 -0.75 4.56 4.40 2nz4A1 TYR 13 HB2 -0.20 -0.09 -0.04 -0.04 3.06 2.69 2nz4A1 TYR 13 HB3 -0.12 0.02 0.02 -0.04 2.98 2.85 2nz4A1 TYR 13 HD2 -0.70 -0.03 -0.11 -0.04 7.15 6.27 2nz4A1 TYR 13 HE2 -0.15 -0.02 -0.11 -0.04 6.85 6.53 2nz4A1 ILE 14 H -0.53 0.81 0.45 -0.55 8.25 8.42 2nz4A1 ILE 14 HA -0.30 0.37 1.20 -0.75 4.18 4.68 2nz4A1 ILE 14 HB -0.21 -0.13 0.13 -0.04 1.89 1.64 2nz4A1 ILE 14 HG12 -0.19 0.04 -0.17 -0.04 1.49 1.14 2nz4A1 ILE 14 HG13 -0.27 -0.01 -0.21 -0.04 1.21 0.68 2nz4A1 ILE 14 HG23 -0.06 0.03 -0.07 -0.04 0.93 0.79 2nz4A1 ILE 14 HD13 -0.30 -0.01 -0.11 -0.04 0.88 0.41 2nz4A1 ASN 15 H -0.28 0.51 0.30 -0.55 8.53 8.51 2nz4A1 ASN 15 HA -0.23 0.31 0.85 -0.75 4.76 4.94 2nz4A1 ASN 15 HB2 -0.09 -0.02 0.24 -0.04 2.88 2.96 2nz4A1 ASN 15 HB3 -0.48 -0.00 -0.00 -0.04 2.79 2.27 2nz4A1 ASN 15 HD21 0.06 -0.01 -0.04 -0.04 7.03 7.00 2nz4A1 ASN 15 HD22 0.04 0.01 0.02 -0.04 7.74 7.78 2nz4A1 ASN 16 H -0.04 0.17 0.22 -0.55 8.53 8.34 2nz4A1 ASN 16 HA 0.00 0.00 0.35 -0.75 4.76 4.36 2nz4A1 ASN 16 HB2 0.00 -0.11 0.01 -0.04 2.88 2.74 2nz4A1 ASN 16 HB3 0.02 0.14 0.34 -0.04 2.79 3.24 2nz4A1 ASN 16 HD21 0.02 -0.14 0.04 -0.04 7.03 6.91 2nz4A1 ASN 16 HD22 0.03 0.93 0.09 -0.04 7.74 8.75 2nz4A1 LEU 17 H -0.01 0.42 -0.19 -0.55 8.37 8.04 2nz4A1 LEU 17 HA 0.13 0.17 0.42 -0.75 4.35 4.31 2nz4A1 LEU 17 HB2 0.02 -0.10 -0.32 -0.04 1.64 1.20 2nz4A1 LEU 17 HB3 0.11 -0.03 -0.14 -0.04 1.64 1.53 2nz4A1 LEU 17 HG 0.01 0.06 -0.36 -0.04 1.64 1.31 2nz4A1 LEU 17 HD13 0.04 -0.03 -0.31 -0.04 0.93 0.58 2nz4A1 LEU 17 HD23 0.30 0.02 -0.14 -0.04 0.89 1.02 2nz4A1 ASN 18 H 0.05 0.19 0.12 -0.55 8.53 8.34 2nz4A1 ASN 18 HA -0.01 0.07 0.50 -0.75 4.76 4.56 2nz4A1 ASN 18 HB2 0.01 0.30 0.23 -0.04 2.88 3.39 2nz4A1 ASN 18 HB3 -0.15 -0.08 0.22 -0.04 2.79 2.74 2nz4A1 ASN 18 HD21 -0.02 -0.05 -0.01 -0.04 7.03 6.91 2nz4A1 ASN 18 HD22 0.02 0.24 0.09 -0.04 7.74 8.05 2nz4A1 GLU 19 H -0.03 0.21 0.22 -0.55 8.60 8.45 2nz4A1 GLU 19 HA -0.04 0.07 0.33 -0.75 4.29 3.90 2nz4A1 GLU 19 HB2 -0.02 -0.01 0.04 -0.04 2.09 2.07 2nz4A1 GLU 19 HB3 -0.01 -0.01 0.09 -0.04 1.99 2.02 2nz4A1 GLU 19 HG2 -0.00 -0.08 -0.13 -0.04 2.34 2.09 2nz4A1 GLU 19 HG3 -0.01 0.17 0.10 -0.04 2.34 2.56 2nz4A1 LYS 20 H -0.07 0.04 -0.37 -0.55 8.42 7.47 2nz4A1 LYS 20 HA -0.05 0.15 0.60 -0.75 4.32 4.27 2nz4A1 LYS 20 HB2 -0.06 0.00 -0.01 -0.04 1.87 1.76 2nz4A1 LYS 20 HB3 -0.05 -0.01 0.07 -0.04 1.79 1.76 2nz4A1 LYS 20 HG2 -0.03 0.03 -0.03 -0.04 1.46 1.40 2nz4A1 LYS 20 HG3 -0.03 -0.04 -0.03 -0.04 1.46 1.32 2nz4A1 LYS 20 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 2nz4A1 LYS 20 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 2nz4A1 LYS 20 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2nz4A1 LYS 20 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2nz4A1 ILE 21 H -0.17 0.33 -0.30 -0.55 8.25 7.55 2nz4A1 ILE 21 HA -0.19 0.03 0.57 -0.75 4.18 3.83 2nz4A1 ILE 21 HB -0.34 0.09 0.03 -0.04 1.89 1.62 2nz4A1 ILE 21 HG12 -0.49 0.12 0.05 -0.04 1.49 1.13 2nz4A1 ILE 21 HG13 -1.88 -0.01 0.01 -0.04 1.21 -0.71 2nz4A1 ILE 21 HG23 -0.43 0.00 -0.07 -0.04 0.93 0.39 2nz4A1 ILE 21 HD13 -0.34 -0.02 -0.15 -0.04 0.88 0.33 2nz4A1 LYS 22 H -0.07 0.06 0.15 -0.55 8.42 8.00 2nz4A1 LYS 22 HA -0.03 0.23 0.44 -0.75 4.32 4.20 2nz4A1 LYS 22 HB2 -0.01 -0.14 0.06 -0.04 1.87 1.73 2nz4A1 LYS 22 HB3 -0.02 0.11 0.10 -0.04 1.79 1.95 2nz4A1 LYS 22 HG2 -0.03 0.14 0.11 -0.04 1.46 1.65 2nz4A1 LYS 22 HG3 -0.02 -0.11 0.10 -0.04 1.46 1.39 2nz4A1 LYS 22 HD2 -0.00 -0.07 0.02 -0.04 1.69 1.60 2nz4A1 LYS 22 HD3 -0.01 0.04 0.04 -0.04 1.68 1.72 2nz4A1 LYS 22 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.96 2nz4A1 LYS 22 HE3 -0.00 0.02 0.02 -0.04 2.99 2.99 2nz4A1 LYS 23 H -0.00 0.17 0.13 -0.55 8.42 8.17 2nz4A1 LYS 23 HA 0.02 0.12 0.14 -0.75 4.32 3.85 2nz4A1 LYS 23 HB2 0.01 0.01 0.13 -0.04 1.87 1.98 2nz4A1 LYS 23 HB3 0.01 -0.04 0.13 -0.04 1.79 1.85 2nz4A1 LYS 23 HG2 0.03 -0.02 -0.07 -0.04 1.46 1.36 2nz4A1 LYS 23 HG3 0.03 0.08 -0.09 -0.04 1.46 1.43 2nz4A1 LYS 23 HD2 0.02 -0.04 0.06 -0.04 1.69 1.68 2nz4A1 LYS 23 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 2nz4A1 LYS 23 HE2 0.03 -0.04 0.10 -0.04 2.99 3.04 2nz4A1 LYS 23 HE3 0.02 0.12 0.17 -0.04 2.99 3.26 2nz4A1 ASP 24 H 0.01 0.08 -0.05 -0.55 8.40 7.90 2nz4A1 ASP 24 HA 0.03 0.11 0.34 -0.75 4.63 4.35 2nz4A1 ASP 24 HB2 0.02 -0.06 0.07 -0.04 2.71 2.70 2nz4A1 ASP 24 HB3 0.02 0.07 -0.03 -0.04 2.70 2.72 2nz4A1 GLU 25 H 0.02 0.05 -0.27 -0.55 8.60 7.86 2nz4A1 GLU 25 HA 0.07 0.06 0.35 -0.75 4.29 4.02 2nz4A1 GLU 25 HB2 0.03 -0.02 0.07 -0.04 2.09 2.13 2nz4A1 GLU 25 HB3 0.00 0.02 0.07 -0.04 1.99 2.05 2nz4A1 GLU 25 HG2 0.19 0.01 -0.19 -0.04 2.34 2.31 2nz4A1 GLU 25 HG3 0.10 0.01 0.02 -0.04 2.34 2.42 2nz4A1 LEU 26 H 0.02 0.61 -0.14 -0.55 8.37 8.31 2nz4A1 LEU 26 HA 0.19 -0.00 0.27 -0.75 4.35 4.05 2nz4A1 LEU 26 HB2 -0.06 0.02 -0.11 -0.04 1.64 1.45 2nz4A1 LEU 26 HB3 0.05 0.04 -0.07 -0.04 1.64 1.61 2nz4A1 LEU 26 HG 0.19 -0.01 -0.24 -0.04 1.64 1.54 2nz4A1 LEU 26 HD13 0.16 -0.01 -0.07 -0.04 0.93 0.97 2nz4A1 LEU 26 HD23 0.03 0.02 -0.18 -0.04 0.89 0.72 2nz4A1 LYS 27 H 0.09 0.56 -0.20 -0.55 8.42 8.31 2nz4A1 LYS 27 HA 0.12 -0.01 0.35 -0.75 4.32 4.03 2nz4A1 LYS 27 HB2 0.07 0.18 0.18 -0.04 1.87 2.26 2nz4A1 LYS 27 HB3 0.08 -0.04 -0.02 -0.04 1.79 1.77 2nz4A1 LYS 27 HG2 0.08 -0.04 -0.05 -0.04 1.46 1.41 2nz4A1 LYS 27 HG3 0.06 0.05 -0.01 -0.04 1.46 1.52 2nz4A1 LYS 27 HD2 0.04 -0.05 0.00 -0.04 1.69 1.63 2nz4A1 LYS 27 HD3 0.05 -0.02 0.03 -0.04 1.68 1.70 2nz4A1 LYS 27 HE2 0.05 0.07 0.09 -0.04 2.99 3.15 2nz4A1 LYS 27 HE3 0.03 -0.08 0.03 -0.04 2.99 2.93 2nz4A1 LYS 28 H 0.10 0.49 -0.06 -0.55 8.42 8.41 2nz4A1 LYS 28 HA 0.11 -0.00 0.30 -0.75 4.32 3.97 2nz4A1 LYS 28 HB2 0.09 0.06 0.19 -0.04 1.87 2.17 2nz4A1 LYS 28 HB3 0.08 -0.02 0.01 -0.04 1.79 1.81 2nz4A1 LYS 28 HG2 0.01 -0.02 0.03 -0.04 1.46 1.45 2nz4A1 LYS 28 HG3 0.03 -0.00 0.08 -0.04 1.46 1.53 2nz4A1 LYS 28 HD2 0.04 0.05 -0.08 -0.04 1.69 1.66 2nz4A1 LYS 28 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 2nz4A1 LYS 28 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 2nz4A1 LYS 28 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 2nz4A1 SER 29 H 0.21 0.65 -0.02 -0.55 8.46 8.76 2nz4A1 SER 29 HA 0.22 -0.01 0.42 -0.75 4.49 4.36 2nz4A1 SER 29 HB2 0.52 0.10 0.10 -0.04 3.95 4.62 2nz4A1 SER 29 HB3 0.45 -0.03 -0.01 -0.04 3.93 4.30 2nz4A1 LEU 30 H 0.34 0.70 -0.18 -0.55 8.37 8.69 2nz4A1 LEU 30 HA 0.13 0.01 0.43 -0.75 4.35 4.17 2nz4A1 LEU 30 HB2 0.19 0.21 0.17 -0.04 1.64 2.16 2nz4A1 LEU 30 HB3 0.13 -0.09 -0.06 -0.04 1.64 1.57 2nz4A1 LEU 30 HG 0.36 0.04 -0.03 -0.04 1.64 1.97 2nz4A1 LEU 30 HD13 0.09 -0.03 -0.19 -0.04 0.93 0.76 2nz4A1 LEU 30 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 2nz4A1 HIS 31 H 0.26 0.55 -0.12 -0.55 8.41 8.56 2nz4A1 HIS 31 HA 0.10 -0.03 0.38 -0.75 4.63 4.33 2nz4A1 HIS 31 HB2 0.07 0.09 0.11 -0.04 3.26 3.50 2nz4A1 HIS 31 HB3 0.06 0.04 0.03 -0.04 3.20 3.29 2nz4A1 HIS 31 HD2 0.01 -0.04 -0.09 -0.04 6.97 6.81 2nz4A1 HIS 31 HE1 0.02 0.00 0.02 -0.04 7.75 7.75 2nz4A1 ALA 32 H 0.20 0.70 -0.04 -0.55 8.40 8.71 2nz4A1 ALA 32 HA 0.10 -0.02 0.42 -0.75 4.34 4.09 2nz4A1 ALA 32 HB3 0.11 0.04 0.10 -0.04 1.41 1.61 2nz4A1 ILE 33 H 0.08 0.34 -0.42 -0.55 8.25 7.69 2nz4A1 ILE 33 HA -0.14 0.05 0.39 -0.75 4.18 3.73 2nz4A1 ILE 33 HB -0.05 0.20 0.14 -0.04 1.89 2.14 2nz4A1 ILE 33 HG12 -0.45 -0.00 0.04 -0.04 1.49 1.04 2nz4A1 ILE 33 HG13 -0.04 -0.05 -0.00 -0.04 1.21 1.07 2nz4A1 ILE 33 HG23 -0.55 0.06 -0.07 -0.04 0.93 0.32 2nz4A1 ILE 33 HD13 -0.40 -0.00 -0.06 -0.04 0.88 0.37 2nz4A1 PHE 34 H 0.13 0.33 -0.09 -0.55 8.34 8.17 2nz4A1 PHE 34 HA 0.31 0.18 0.71 -0.75 4.62 5.06 2nz4A1 PHE 34 HB2 -0.02 0.22 0.06 -0.04 3.15 3.37 2nz4A1 PHE 34 HB3 0.22 -0.09 -0.00 -0.04 3.06 3.14 2nz4A1 PHE 34 HD2 0.05 0.03 0.01 -0.04 7.28 7.32 2nz4A1 PHE 34 HE2 -0.23 -0.00 -0.12 -0.04 7.38 6.98 2nz4A1 PHE 34 HZ -0.13 0.04 -0.15 -0.04 7.32 7.05 2nz4A1 SER 35 H 0.07 0.45 -0.04 -0.55 8.46 8.39 2nz4A1 SER 35 HA 0.09 0.12 0.53 -0.75 4.49 4.48 2nz4A1 SER 35 HB2 0.07 -0.06 0.13 -0.04 3.95 4.05 2nz4A1 SER 35 HB3 -0.03 -0.01 0.15 -0.04 3.93 4.00 2nz4A1 ARG 36 H -0.07 0.18 -0.40 -0.55 8.46 7.61 2nz4A1 ARG 36 HA -0.08 0.08 0.50 -0.75 4.34 4.09 2nz4A1 ARG 36 HB2 -0.27 -0.02 0.05 -0.04 1.90 1.61 2nz4A1 ARG 36 HB3 -0.19 0.01 0.03 -0.04 1.80 1.60 2nz4A1 ARG 36 HG2 -0.43 0.14 -0.02 -0.04 1.67 1.31 2nz4A1 ARG 36 HG3 -1.00 -0.03 -0.13 -0.04 1.67 0.46 2nz4A1 ARG 36 HD2 -1.08 -0.02 -0.17 -0.04 3.22 1.90 2nz4A1 ARG 36 HD3 -0.42 -0.05 -0.06 -0.04 3.22 2.66 2nz4A1 PHE 37 H 0.15 0.31 -0.34 -0.55 8.34 7.91 2nz4A1 PHE 37 HA -0.01 0.10 0.54 -0.75 4.62 4.49 2nz4A1 PHE 37 HB2 0.09 0.12 0.03 -0.04 3.15 3.35 2nz4A1 PHE 37 HB3 -0.20 0.01 0.06 -0.04 3.06 2.89 2nz4A1 PHE 37 HD2 0.10 0.04 -0.00 -0.04 7.28 7.38 2nz4A1 PHE 37 HE2 -0.21 0.05 -0.06 -0.04 7.38 7.12 2nz4A1 PHE 37 HZ -0.17 0.02 -0.07 -0.04 7.32 7.07 2nz4A1 GLY 38 H 0.27 0.37 -0.22 -0.55 8.43 8.30 2nz4A1 GLY 38 HA2 0.13 0.05 0.22 -0.51 4.01 3.90 2nz4A1 GLY 38 HA3 0.21 -0.02 0.52 -0.51 4.01 4.20 2nz4A1 GLN 39 H 0.15 0.07 0.15 -0.55 8.47 8.29 2nz4A1 GLN 39 HA 0.09 0.14 0.61 -0.75 4.36 4.44 2nz4A1 GLN 39 HB2 0.08 0.03 0.13 -0.04 2.15 2.35 2nz4A1 GLN 39 HB3 0.09 -0.13 0.19 -0.04 2.02 2.13 2nz4A1 GLN 39 HG2 0.05 0.08 -0.30 -0.04 2.40 2.19 2nz4A1 GLN 39 HG3 0.06 0.04 0.00 -0.04 2.39 2.45 2nz4A1 GLN 39 HE21 0.03 0.00 -0.03 -0.04 6.97 6.93 2nz4A1 GLN 39 HE22 0.03 0.08 -0.09 -0.04 7.69 7.67 2nz4A1 ILE 40 H -0.01 0.22 0.20 -0.55 8.25 8.11 2nz4A1 ILE 40 HA -0.30 0.16 0.77 -0.75 4.18 4.05 2nz4A1 ILE 40 HB -0.29 -0.01 0.10 -0.04 1.89 1.64 2nz4A1 ILE 40 HG12 -0.90 -0.02 -0.21 -0.04 1.49 0.31 2nz4A1 ILE 40 HG13 -0.25 0.10 -0.16 -0.04 1.21 0.86 2nz4A1 ILE 40 HG23 -0.25 -0.03 -0.32 -0.04 0.93 0.29 2nz4A1 ILE 40 HD13 -0.48 -0.01 -0.21 -0.04 0.88 0.14 2nz4A1 LEU 41 H -0.08 0.75 0.28 -0.55 8.37 8.78 2nz4A1 LEU 41 HA 0.01 0.06 0.45 -0.75 4.35 4.11 2nz4A1 LEU 41 HB2 -0.02 0.02 0.07 -0.04 1.64 1.67 2nz4A1 LEU 41 HB3 -0.01 -0.02 -0.04 -0.04 1.64 1.53 2nz4A1 LEU 41 HG 0.01 -0.04 -0.12 -0.04 1.64 1.45 2nz4A1 LEU 41 HD13 -0.01 0.02 -0.13 -0.04 0.93 0.76 2nz4A1 LEU 41 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.81 2nz4A1 ASP 42 H -0.04 0.29 0.18 -0.55 8.40 8.27 2nz4A1 ASP 42 HA 0.03 0.13 0.44 -0.75 4.63 4.48 2nz4A1 ASP 42 HB2 -0.00 0.07 -0.26 -0.04 2.71 2.48 2nz4A1 ASP 42 HB3 -0.00 -0.07 -0.10 -0.04 2.70 2.48 2nz4A1 ILE 43 H 0.05 0.24 0.13 -0.55 8.25 8.12 2nz4A1 ILE 43 HA 0.01 0.31 0.92 -0.75 4.18 4.65 2nz4A1 ILE 43 HB 0.09 -0.04 0.11 -0.04 1.89 2.00 2nz4A1 ILE 43 HG12 -0.10 0.00 0.07 -0.04 1.49 1.42 2nz4A1 ILE 43 HG13 0.01 -0.06 -0.27 -0.04 1.21 0.85 2nz4A1 ILE 43 HG23 0.05 0.01 -0.22 -0.04 0.93 0.73 2nz4A1 ILE 43 HD13 0.05 0.02 -0.13 -0.04 0.88 0.78 2nz4A1 LEU 44 H 0.11 0.66 0.29 -0.55 8.37 8.89 2nz4A1 LEU 44 HA 0.05 0.14 0.92 -0.75 4.35 4.70 2nz4A1 LEU 44 HB2 0.07 0.01 0.14 -0.04 1.64 1.82 2nz4A1 LEU 44 HB3 0.03 0.00 -0.04 -0.04 1.64 1.59 2nz4A1 LEU 44 HG -0.02 0.01 -0.01 -0.04 1.64 1.58 2nz4A1 LEU 44 HD13 0.01 0.05 -0.32 -0.04 0.93 0.63 2nz4A1 LEU 44 HD23 -0.09 -0.00 -0.06 -0.04 0.89 0.70 2nz4A1 VAL 45 H 0.06 0.27 0.19 -0.55 8.24 8.21 2nz4A1 VAL 45 HA 0.11 0.25 0.88 -0.75 4.13 4.62 2nz4A1 VAL 45 HB 0.06 -0.03 -0.06 -0.04 2.12 2.05 2nz4A1 VAL 45 HG13 0.04 -0.01 -0.22 -0.04 0.97 0.73 2nz4A1 VAL 45 HG23 0.07 0.05 -0.19 -0.04 0.95 0.85 2nz4A1 SER 46 H 0.08 0.47 0.19 -0.55 8.46 8.65 2nz4A1 SER 46 HA 0.03 0.09 0.69 -0.75 4.49 4.55 2nz4A1 SER 46 HB2 0.04 0.10 -0.05 -0.04 3.95 4.00 2nz4A1 SER 46 HB3 0.06 0.04 -0.01 -0.04 3.93 3.98 2nz4A1 ARG 47 H 0.02 0.15 0.08 -0.55 8.46 8.15 2nz4A1 ARG 47 HA 0.02 0.22 0.74 -0.75 4.34 4.56 2nz4A1 ARG 47 HB2 0.01 -0.06 0.13 -0.04 1.90 1.94 2nz4A1 ARG 47 HB3 0.00 0.07 0.22 -0.04 1.80 2.06 2nz4A1 ARG 47 HG2 -0.00 0.11 -0.00 -0.04 1.67 1.74 2nz4A1 ARG 47 HG3 0.01 -0.11 -0.17 -0.04 1.67 1.35 2nz4A1 ARG 47 HD2 -0.02 0.01 0.04 -0.04 3.22 3.21 2nz4A1 ARG 47 HD3 -0.01 -0.13 0.04 -0.04 3.22 3.08 2nz4A1 SER 48 H 0.03 0.06 -0.41 -0.55 8.46 7.59 2nz4A1 SER 48 HA 0.02 0.19 0.61 -0.75 4.49 4.55 2nz4A1 SER 48 HB2 0.02 -0.02 0.14 -0.04 3.95 4.05 2nz4A1 SER 48 HB3 0.02 0.05 0.05 -0.04 3.93 4.01 2nz4A1 LEU 49 H 0.02 0.13 0.14 -0.55 8.37 8.11 2nz4A1 LEU 49 HA 0.02 0.14 0.35 -0.75 4.35 4.10 2nz4A1 LEU 49 HB2 0.01 0.01 0.14 -0.04 1.64 1.76 2nz4A1 LEU 49 HB3 0.02 -0.07 0.12 -0.04 1.64 1.66 2nz4A1 LEU 49 HG 0.02 0.04 -0.14 -0.04 1.64 1.52 2nz4A1 LEU 49 HD13 0.01 0.02 0.04 -0.04 0.93 0.96 2nz4A1 LEU 49 HD23 0.01 -0.00 0.00 -0.04 0.89 0.86 2nz4A1 LYS 50 H 0.03 -0.03 -0.11 -0.55 8.42 7.76 2nz4A1 LYS 50 HA 0.04 0.13 0.47 -0.75 4.32 4.20 2nz4A1 LYS 50 HB2 0.04 -0.11 0.08 -0.04 1.87 1.84 2nz4A1 LYS 50 HB3 0.05 0.07 -0.00 -0.04 1.79 1.86 2nz4A1 LYS 50 HG2 0.02 -0.10 0.06 -0.04 1.46 1.40 2nz4A1 LYS 50 HG3 0.02 0.01 0.02 -0.04 1.46 1.48 2nz4A1 LYS 50 HD2 0.02 0.01 -0.00 -0.04 1.69 1.68 2nz4A1 LYS 50 HD3 0.03 0.06 0.01 -0.04 1.68 1.73 2nz4A1 LYS 50 HE2 0.02 0.07 -0.07 -0.04 2.99 2.97 2nz4A1 LYS 50 HE3 0.02 -0.09 -0.06 -0.04 2.99 2.81 2nz4A1 MET 51 H 0.05 -0.13 -0.25 -0.55 8.47 7.60 2nz4A1 MET 51 HA 0.11 0.16 0.08 -0.75 4.52 4.11 2nz4A1 MET 51 HB2 0.07 -0.16 -0.04 -0.04 2.15 1.98 2nz4A1 MET 51 HB3 0.13 0.04 0.07 -0.04 2.03 2.23 2nz4A1 MET 51 HG2 0.07 -0.12 -0.04 -0.04 2.63 2.50 2nz4A1 MET 51 HG3 0.07 -0.02 -0.04 -0.04 2.56 2.53 2nz4A1 MET 51 HE3 0.08 -0.00 -0.10 -0.04 2.10 2.03 2nz4A1 ARG 52 H 0.04 0.41 -0.27 -0.55 8.46 8.09 2nz4A1 ARG 52 HA 0.03 0.09 0.54 -0.75 4.34 4.25 2nz4A1 ARG 52 HB2 0.01 -0.07 0.08 -0.04 1.90 1.88 2nz4A1 ARG 52 HB3 0.02 -0.03 -0.09 -0.04 1.80 1.65 2nz4A1 ARG 52 HG2 0.02 0.17 -0.03 -0.04 1.67 1.79 2nz4A1 ARG 52 HG3 0.02 -0.03 -0.15 -0.04 1.67 1.46 2nz4A1 ARG 52 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.11 2nz4A1 ARG 52 HD3 0.00 -0.05 -0.06 -0.04 3.22 3.08 2nz4A1 GLY 53 H 0.01 0.09 0.16 -0.55 8.43 8.14 2nz4A1 GLY 53 HA2 -0.00 0.04 0.17 -0.51 4.01 3.71 2nz4A1 GLY 53 HA3 -0.00 0.08 0.52 -0.51 4.01 4.11 2nz4A1 GLN 54 H 0.01 0.23 0.03 -0.55 8.47 8.18 2nz4A1 GLN 54 HA -0.21 0.27 1.10 -0.75 4.36 4.78 2nz4A1 GLN 54 HB2 0.07 0.05 0.01 -0.04 2.15 2.25 2nz4A1 GLN 54 HB3 -0.15 -0.04 0.05 -0.04 2.02 1.84 2nz4A1 GLN 54 HG2 0.01 -0.09 -0.13 -0.04 2.40 2.15 2nz4A1 GLN 54 HG3 0.02 0.05 -0.66 -0.04 2.39 1.76 2nz4A1 GLN 54 HE21 0.09 0.42 0.20 -0.04 6.97 7.64 2nz4A1 GLN 54 HE22 0.06 0.40 -0.14 -0.04 7.69 7.97 2nz4A1 ALA 55 H -0.38 0.82 0.47 -0.55 8.40 8.76 2nz4A1 ALA 55 HA 0.06 0.20 0.88 -0.75 4.34 4.73 2nz4A1 ALA 55 HB3 -0.02 -0.01 -0.09 -0.04 1.41 1.24 2nz4A1 PHE 56 H 0.25 0.57 0.32 -0.55 8.34 8.92 2nz4A1 PHE 56 HA 0.02 0.34 1.03 -0.75 4.62 5.25 2nz4A1 PHE 56 HB2 0.02 -0.09 0.22 -0.04 3.15 3.25 2nz4A1 PHE 56 HB3 0.03 -0.02 -0.03 -0.04 3.06 3.00 2nz4A1 PHE 56 HD2 0.08 0.04 -0.11 -0.04 7.28 7.24 2nz4A1 PHE 56 HE2 0.09 -0.01 -0.10 -0.04 7.38 7.32 2nz4A1 PHE 56 HZ 0.05 0.00 -0.08 -0.04 7.32 7.25 2nz4A1 VAL 57 H -0.05 0.61 0.28 -0.55 8.24 8.53 2nz4A1 VAL 57 HA -0.13 0.14 1.02 -0.75 4.13 4.40 2nz4A1 VAL 57 HB -0.29 -0.01 0.17 -0.04 2.12 1.95 2nz4A1 VAL 57 HG13 -0.69 0.00 -0.16 -0.04 0.97 0.08 2nz4A1 VAL 57 HG23 -0.34 0.01 -0.12 -0.04 0.95 0.45 2nz4A1 ILE 58 H -0.15 0.56 0.26 -0.55 8.25 8.38 2nz4A1 ILE 58 HA 0.05 0.12 0.64 -0.75 4.18 4.23 2nz4A1 ILE 58 HB -0.04 -0.19 0.25 -0.04 1.89 1.87 2nz4A1 ILE 58 HG12 0.05 -0.05 -0.15 -0.04 1.49 1.30 2nz4A1 ILE 58 HG13 0.02 0.05 -0.16 -0.04 1.21 1.08 2nz4A1 ILE 58 HG23 0.02 0.01 -0.19 -0.04 0.93 0.74 2nz4A1 ILE 58 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.70 2nz4A1 PHE 59 H 0.26 0.71 0.27 -0.55 8.34 9.02 2nz4A1 PHE 59 HA 0.04 0.20 0.77 -0.75 4.62 4.88 2nz4A1 PHE 59 HB2 0.06 0.14 0.16 -0.04 3.15 3.47 2nz4A1 PHE 59 HB3 0.07 -0.10 0.06 -0.04 3.06 3.05 2nz4A1 PHE 59 HD2 0.02 0.06 -0.14 -0.04 7.28 7.17 2nz4A1 PHE 59 HE2 -0.05 0.06 -0.11 -0.04 7.38 7.24 2nz4A1 PHE 59 HZ 0.11 0.05 -0.07 -0.04 7.32 7.37 2nz4A1 LYS 60 H 0.19 0.57 0.31 -0.55 8.42 8.93 2nz4A1 LYS 60 HA 0.08 0.10 0.55 -0.75 4.32 4.30 2nz4A1 LYS 60 HB2 0.09 0.06 0.15 -0.04 1.87 2.13 2nz4A1 LYS 60 HB3 0.11 -0.08 0.11 -0.04 1.79 1.89 2nz4A1 LYS 60 HG2 0.03 0.04 0.08 -0.04 1.46 1.57 2nz4A1 LYS 60 HG3 0.04 -0.00 0.02 -0.04 1.46 1.49 2nz4A1 LYS 60 HD2 0.05 -0.02 -0.03 -0.04 1.69 1.65 2nz4A1 LYS 60 HD3 0.07 -0.02 -0.16 -0.04 1.68 1.53 2nz4A1 LYS 60 HE2 0.03 -0.01 0.01 -0.04 2.99 2.97 2nz4A1 LYS 60 HE3 0.01 0.02 0.04 -0.04 2.99 3.03 2nz4A1 GLU 61 H 0.21 0.10 0.04 -0.55 8.60 8.40 2nz4A1 GLU 61 HA 0.16 0.23 0.92 -0.75 4.29 4.85 2nz4A1 GLU 61 HB2 0.08 -0.03 0.13 -0.04 2.09 2.24 2nz4A1 GLU 61 HB3 0.05 -0.06 0.08 -0.04 1.99 2.01 2nz4A1 GLU 61 HG2 0.09 -0.05 -0.06 -0.04 2.34 2.27 2nz4A1 GLU 61 HG3 0.06 0.05 0.02 -0.04 2.34 2.43 2nz4A1 VAL 62 H -0.04 0.24 0.11 -0.55 8.24 8.00 2nz4A1 VAL 62 HA -0.11 0.18 0.34 -0.75 4.13 3.79 2nz4A1 VAL 62 HB -0.16 -0.00 -0.02 -0.04 2.12 1.89 2nz4A1 VAL 62 HG13 -0.22 0.04 -0.28 -0.04 0.97 0.46 2nz4A1 VAL 62 HG23 -0.67 0.02 -0.04 -0.04 0.95 0.21 2nz4A1 SER 63 H -0.04 0.09 -0.12 -0.55 8.46 7.85 2nz4A1 SER 63 HA -0.04 0.08 0.35 -0.75 4.49 4.13 2nz4A1 SER 63 HB2 -0.01 0.07 0.05 -0.04 3.95 4.01 2nz4A1 SER 63 HB3 -0.02 0.01 0.10 -0.04 3.93 3.97 2nz4A1 SER 64 H -0.05 0.07 -0.46 -0.55 8.46 7.48 2nz4A1 SER 64 HA -0.10 0.15 0.49 -0.75 4.49 4.29 2nz4A1 SER 64 HB2 -0.13 0.08 0.04 -0.04 3.95 3.90 2nz4A1 SER 64 HB3 -0.14 0.02 -0.34 -0.04 3.93 3.43 2nz4A1 ALA 65 H -0.27 0.30 -0.04 -0.55 8.40 7.84 2nz4A1 ALA 65 HA -0.78 0.00 0.47 -0.75 4.34 3.28 2nz4A1 ALA 65 HB3 0.05 0.04 0.12 -0.04 1.41 1.58 2nz4A1 THR 66 H -0.08 0.49 -0.26 -0.55 8.28 7.89 2nz4A1 THR 66 HA 0.13 0.01 0.37 -0.75 4.39 4.15 2nz4A1 THR 66 HB -0.02 0.13 0.15 -0.04 4.32 4.55 2nz4A1 THR 66 HG23 0.05 -0.01 -0.12 -0.04 1.22 1.11 2nz4A1 ASN 67 H -0.13 0.45 -0.05 -0.55 8.53 8.26 2nz4A1 ASN 67 HA -0.08 0.02 0.51 -0.75 4.76 4.45 2nz4A1 ASN 67 HB2 0.03 0.11 0.18 -0.04 2.88 3.15 2nz4A1 ASN 67 HB3 0.16 -0.02 0.06 -0.04 2.79 2.96 2nz4A1 ASN 67 HD21 0.02 -0.07 0.01 -0.04 7.03 6.95 2nz4A1 ASN 67 HD22 0.06 0.04 0.03 -0.04 7.74 7.83 2nz4A1 ALA 68 H -0.58 0.50 -0.30 -0.55 8.40 7.48 2nz4A1 ALA 68 HA -1.95 0.02 0.42 -0.75 4.34 2.08 2nz4A1 ALA 68 HB3 -0.44 0.03 0.09 -0.04 1.41 1.05 2nz4A1 LEU 69 H -0.29 0.63 -0.01 -0.55 8.37 8.16 2nz4A1 LEU 69 HA -0.15 -0.03 0.24 -0.75 4.35 3.66 2nz4A1 LEU 69 HB2 -0.36 0.01 0.02 -0.04 1.64 1.27 2nz4A1 LEU 69 HB3 -0.35 0.06 0.09 -0.04 1.64 1.40 2nz4A1 LEU 69 HG -0.26 -0.04 -0.25 -0.04 1.64 1.05 2nz4A1 LEU 69 HD13 -0.93 -0.01 -0.16 -0.04 0.93 -0.22 2nz4A1 LEU 69 HD23 -0.20 0.01 -0.23 -0.04 0.89 0.43 2nz4A1 ARG 70 H -0.17 0.57 -0.20 -0.55 8.46 8.10 2nz4A1 ARG 70 HA -0.08 -0.02 0.40 -0.75 4.34 3.89 2nz4A1 ARG 70 HB2 -0.07 0.12 0.15 -0.04 1.90 2.06 2nz4A1 ARG 70 HB3 -0.06 0.05 0.16 -0.04 1.80 1.91 2nz4A1 ARG 70 HG2 -0.02 0.00 -0.08 -0.04 1.67 1.54 2nz4A1 ARG 70 HG3 -0.03 -0.04 0.05 -0.04 1.67 1.61 2nz4A1 ARG 70 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2nz4A1 ARG 70 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.12 2nz4A1 SER 71 H -0.15 0.61 -0.10 -0.55 8.46 8.27 2nz4A1 SER 71 HA 0.01 0.02 0.30 -0.75 4.49 4.06 2nz4A1 SER 71 HB2 0.18 0.04 0.09 -0.04 3.95 4.22 2nz4A1 SER 71 HB3 0.13 -0.09 0.07 -0.04 3.93 3.99 2nz4A1 MET 72 H -0.10 0.63 -0.05 -0.55 8.47 8.40 2nz4A1 MET 72 HA -0.09 0.15 0.78 -0.75 4.52 4.60 2nz4A1 MET 72 HB2 0.03 0.04 -0.05 -0.04 2.15 2.13 2nz4A1 MET 72 HB3 -0.22 -0.09 0.09 -0.04 2.03 1.77 2nz4A1 MET 72 HG2 -0.19 0.05 0.01 -0.04 2.63 2.46 2nz4A1 MET 72 HG3 -0.91 -0.07 -0.06 -0.04 2.56 1.48 2nz4A1 MET 72 HE3 -1.13 -0.02 -0.01 -0.04 2.10 0.89 2nz4A1 GLN 73 H -0.02 0.31 -0.32 -0.55 8.47 7.89 2nz4A1 GLN 73 HA 0.01 -0.10 0.44 -0.75 4.36 3.96 2nz4A1 GLN 73 HB2 -0.04 0.33 0.21 -0.04 2.15 2.61 2nz4A1 GLN 73 HB3 -0.01 0.01 0.13 -0.04 2.02 2.11 2nz4A1 GLN 73 HG2 -0.02 -0.05 0.04 -0.04 2.40 2.33 2nz4A1 GLN 73 HG3 -0.00 -0.01 -0.07 -0.04 2.39 2.27 2nz4A1 GLN 73 HE21 -0.08 0.42 0.22 -0.04 6.97 7.49 2nz4A1 GLN 73 HE22 -0.08 0.02 0.05 -0.04 7.69 7.64 2nz4A1 GLY 74 H 0.04 0.34 0.31 -0.55 8.43 8.58 2nz4A1 GLY 74 HA2 0.04 0.08 0.27 -0.51 4.01 3.89 2nz4A1 GLY 74 HA3 0.04 -0.03 0.35 -0.51 4.01 3.86 2nz4A1 PHE 75 H 0.19 0.43 -0.18 -0.55 8.34 8.22 2nz4A1 PHE 75 HA 0.00 0.09 0.34 -0.75 4.62 4.30 2nz4A1 PHE 75 HB2 -0.03 0.08 0.01 -0.04 3.15 3.17 2nz4A1 PHE 75 HB3 -0.04 -0.04 0.12 -0.04 3.06 3.05 2nz4A1 PHE 75 HD2 -0.03 -0.04 -0.13 -0.04 7.28 7.03 2nz4A1 PHE 75 HE2 0.02 -0.09 -0.02 -0.04 7.38 7.25 2nz4A1 PHE 75 HZ -0.01 -0.09 0.00 -0.04 7.32 7.18 2nz4A1 PRO 76 HA -0.08 0.09 0.10 -0.51 4.44 4.03 2nz4A1 PRO 76 HB2 -0.31 -0.05 -0.01 -0.04 2.28 1.86 2nz4A1 PRO 76 HB3 -0.14 0.00 -0.14 -0.04 2.02 1.70 2nz4A1 PRO 76 HG2 -0.21 -0.02 0.06 -0.04 2.03 1.82 2nz4A1 PRO 76 HG3 -0.13 0.09 0.05 -0.04 2.03 2.00 2nz4A1 PRO 76 HD2 -0.79 0.04 0.18 -0.04 3.68 3.08 2nz4A1 PRO 76 HD3 -0.19 0.27 0.28 -0.04 3.65 3.97 2nz4A1 PHE 77 H 0.10 0.52 0.02 -0.55 8.34 8.43 2nz4A1 PHE 77 HA -0.05 0.06 0.75 -0.75 4.62 4.62 2nz4A1 PHE 77 HB2 0.22 0.15 -0.24 -0.04 3.15 3.23 2nz4A1 PHE 77 HB3 0.14 0.09 0.12 -0.04 3.06 3.37 2nz4A1 PHE 77 HD2 0.18 0.03 -0.04 -0.04 7.28 7.41 2nz4A1 PHE 77 HE2 0.16 0.00 -0.10 -0.04 7.38 7.40 2nz4A1 PHE 77 HZ 0.26 -0.10 -0.28 -0.04 7.32 7.16 2nz4A1 TYR 78 H -0.48 0.18 0.11 -0.55 8.29 7.55 2nz4A1 TYR 78 HA -0.18 0.03 0.34 -0.75 4.56 4.00 2nz4A1 TYR 78 HB2 -0.23 0.14 -0.02 -0.04 3.06 2.91 2nz4A1 TYR 78 HB3 -0.15 -0.03 0.26 -0.04 2.98 3.02 2nz4A1 TYR 78 HD2 -0.69 0.03 -0.07 -0.04 7.15 6.38 2nz4A1 TYR 78 HE2 -0.28 0.02 -0.05 -0.04 6.85 6.49 2nz4A1 ASP 79 H -0.05 0.07 -0.31 -0.55 8.40 7.55 2nz4A1 ASP 79 HA -0.03 0.00 0.20 -0.75 4.63 4.05 2nz4A1 ASP 79 HB2 0.01 0.22 -0.01 -0.04 2.71 2.90 2nz4A1 ASP 79 HB3 -0.01 -0.00 0.09 -0.04 2.70 2.74 2nz4A1 LYS 80 H 0.06 0.45 -0.61 -0.55 8.42 7.76 2nz4A1 LYS 80 HA 0.02 0.19 0.95 -0.75 4.32 4.73 2nz4A1 LYS 80 HB2 0.08 0.00 0.08 -0.04 1.87 1.99 2nz4A1 LYS 80 HB3 0.04 0.14 -0.02 -0.04 1.79 1.92 2nz4A1 LYS 80 HG2 0.02 0.01 -0.13 -0.04 1.46 1.32 2nz4A1 LYS 80 HG3 0.03 0.04 -0.08 -0.04 1.46 1.41 2nz4A1 LYS 80 HD2 0.01 -0.16 -0.06 -0.04 1.69 1.45 2nz4A1 LYS 80 HD3 0.03 0.05 -0.27 -0.04 1.68 1.46 2nz4A1 LYS 80 HE2 0.02 0.13 -0.02 -0.04 2.99 3.08 2nz4A1 LYS 80 HE3 0.01 -0.06 -0.03 -0.04 2.99 2.87 2nz4A1 PRO 81 HA 0.03 0.11 -0.02 -0.51 4.44 4.04 2nz4A1 PRO 81 HB2 0.02 0.01 -0.07 -0.04 2.28 2.20 2nz4A1 PRO 81 HB3 -0.00 0.12 0.01 -0.04 2.02 2.11 2nz4A1 PRO 81 HG2 0.01 -0.01 0.10 -0.04 2.03 2.10 2nz4A1 PRO 81 HG3 0.00 0.00 0.07 -0.04 2.03 2.07 2nz4A1 PRO 81 HD2 0.01 0.06 0.22 -0.04 3.68 3.94 2nz4A1 PRO 81 HD3 -0.01 0.11 0.13 -0.04 3.65 3.84 2nz4A1 MET 82 H 0.12 0.41 0.09 -0.55 8.47 8.54 2nz4A1 MET 82 HA 0.06 0.19 0.57 -0.75 4.52 4.58 2nz4A1 MET 82 HB2 0.05 0.02 0.02 -0.04 2.15 2.20 2nz4A1 MET 82 HB3 0.16 -0.02 0.03 -0.04 2.03 2.15 2nz4A1 MET 82 HG2 0.17 0.20 0.17 -0.04 2.63 3.14 2nz4A1 MET 82 HG3 0.11 -0.04 -0.07 -0.04 2.56 2.51 2nz4A1 MET 82 HE3 -0.06 0.04 -0.03 -0.04 2.10 2.01 2nz4A1 ARG 83 H -0.02 0.43 0.22 -0.55 8.46 8.54 2nz4A1 ARG 83 HA -0.01 0.10 0.87 -0.75 4.34 4.55 2nz4A1 ARG 83 HB2 -0.04 -0.11 0.02 -0.04 1.90 1.73 2nz4A1 ARG 83 HB3 -0.01 0.02 -0.01 -0.04 1.80 1.76 2nz4A1 ARG 83 HG2 0.00 0.09 -0.14 -0.04 1.67 1.59 2nz4A1 ARG 83 HG3 -0.00 -0.04 -0.05 -0.04 1.67 1.54 2nz4A1 ARG 83 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.15 2nz4A1 ARG 83 HD3 0.00 0.03 -0.00 -0.04 3.22 3.21 2nz4A1 ILE 84 H -0.04 0.22 0.16 -0.55 8.25 8.04 2nz4A1 ILE 84 HA -0.11 0.33 1.12 -0.75 4.18 4.76 2nz4A1 ILE 84 HB -0.10 0.03 0.02 -0.04 1.89 1.80 2nz4A1 ILE 84 HG12 -0.01 0.04 -0.35 -0.04 1.49 1.12 2nz4A1 ILE 84 HG13 0.01 -0.06 -0.36 -0.04 1.21 0.76 2nz4A1 ILE 84 HG23 -0.15 -0.01 -0.19 -0.04 0.93 0.54 2nz4A1 ILE 84 HD13 0.12 0.03 -0.29 -0.04 0.88 0.71 2nz4A1 GLN 85 H -0.05 0.76 0.34 -0.55 8.47 8.97 2nz4A1 GLN 85 HA -0.11 0.14 0.85 -0.75 4.36 4.49 2nz4A1 GLN 85 HB2 0.20 -0.02 -0.00 -0.04 2.15 2.28 2nz4A1 GLN 85 HB3 0.07 0.20 -0.06 -0.04 2.02 2.20 2nz4A1 GLN 85 HG2 0.02 0.02 0.03 -0.04 2.40 2.43 2nz4A1 GLN 85 HG3 0.03 -0.01 -0.31 -0.04 2.39 2.06 2nz4A1 GLN 85 HE21 0.02 -0.05 -0.04 -0.04 6.97 6.86 2nz4A1 GLN 85 HE22 0.03 0.09 -0.02 -0.04 7.69 7.75 2nz4A1 TYR 86 H -0.08 0.15 0.11 -0.55 8.29 7.92 2nz4A1 TYR 86 HA 0.01 0.05 0.75 -0.75 4.56 4.61 2nz4A1 TYR 86 HB2 -0.00 0.04 0.03 -0.04 3.06 3.09 2nz4A1 TYR 86 HB3 -0.00 0.22 -0.03 -0.04 2.98 3.12 2nz4A1 TYR 86 HD2 -0.02 0.09 -0.01 -0.04 7.15 7.16 2nz4A1 TYR 86 HE2 -0.06 0.01 -0.10 -0.04 6.85 6.66 2nz4A1 ALA 87 H 0.19 0.43 0.23 -0.55 8.40 8.70 2nz4A1 ALA 87 HA 0.09 -0.04 0.30 -0.75 4.34 3.94 2nz4A1 ALA 87 HB3 0.20 -0.04 -0.05 -0.04 1.41 1.48 2nz4A1 LYS 88 H 0.02 0.02 0.10 -0.55 8.42 8.01 2nz4A1 LYS 88 HA 0.02 0.15 0.43 -0.75 4.32 4.17 2nz4A1 THR 89 H 0.04 0.01 -0.01 -0.55 8.28 7.78 2nz4A1 THR 89 HA 0.02 0.24 0.81 -0.75 4.39 4.71 2nz4A1 THR 89 HB 0.01 -0.02 0.09 -0.04 4.32 4.37 2nz4A1 THR 89 HG23 0.00 -0.00 -0.09 -0.04 1.22 1.09 2nz4A1 ASP 90 H 0.03 0.12 0.09 -0.55 8.40 8.09 2nz4A1 ASP 90 HA 0.08 0.01 0.52 -0.75 4.63 4.49 2nz4A1 ASP 90 HB2 0.03 -0.01 0.04 -0.04 2.71 2.73 2nz4A1 ASP 90 HB3 0.03 0.04 -0.03 -0.04 2.70 2.71 2nz4A1 SER 91 H 0.05 0.07 0.15 -0.55 8.46 8.18 2nz4A1 SER 91 HA -0.04 0.13 0.64 -0.75 4.49 4.47 2nz4A1 SER 91 HB2 0.00 -0.03 0.06 -0.04 3.95 3.94 2nz4A1 SER 91 HB3 -0.04 0.04 0.03 -0.04 3.93 3.93 2nz4A1 ASP 92 H -0.05 0.11 0.14 -0.55 8.40 8.05 2nz4A1 ASP 92 HA -0.02 -0.07 0.31 -0.75 4.63 4.09 2nz4A1 ASP 92 HB2 -0.03 -0.01 0.09 -0.04 2.71 2.72 2nz4A1 ASP 92 HB3 -0.03 0.00 0.09 -0.04 2.70 2.72 2nz4A1 ILE 93 HA -0.03 0.25 0.74 -0.75 4.18 4.39 2nz4A1 ILE 93 HB -0.03 -0.01 0.00 -0.04 1.89 1.81 2nz4A1 ILE 93 HG12 -0.03 0.04 -0.03 -0.04 1.49 1.44 2nz4A1 ILE 93 HG13 -0.02 0.04 0.08 -0.04 1.21 1.26 2nz4A1 ILE 93 HG23 -0.03 -0.01 -0.24 -0.04 0.93 0.61 2nz4A1 ILE 93 HD13 -0.02 0.01 -0.05 -0.04 0.88 0.78 2nz4A1 ILE 94 H -0.04 0.75 -0.24 -0.55 8.25 8.17 2nz4A1 ILE 94 HA -0.11 0.17 0.76 -0.75 4.18 4.24 2nz4A1 ILE 94 HB -0.04 0.05 0.16 -0.04 1.89 2.01 2nz4A1 ILE 94 HG12 -0.06 -0.06 -0.18 -0.04 1.49 1.16 2nz4A1 ILE 94 HG13 -0.02 -0.12 -0.02 -0.04 1.21 1.00 2nz4A1 ILE 94 HG23 -0.29 -0.01 -0.08 -0.04 0.93 0.51 2nz4A1 ILE 94 HD13 -0.29 0.04 -0.01 -0.04 0.88 0.58 2nz4A1 ALA 95 H -0.03 0.27 -0.03 -0.55 8.40 8.07 2nz4A1 ALA 95 HA -0.02 0.07 0.53 -0.75 4.34 4.17 2nz4A1 ALA 95 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.37 2nz4A1 LYS 96 H -0.03 0.35 -0.31 -0.55 8.42 7.88 2nz4A1 LYS 96 HA -0.02 0.01 0.08 -0.75 4.32 3.63