============================================================================= 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 3 0.900 5.827 79.223 59.689 -99.200 -91.000 TYR 6 0.840 20.490 76.050 53.602 -99.200 -91.000 HIS 24 0.900 16.339 73.730 71.581 -99.200 -91.000 PHE 27 1.000 20.259 79.900 65.425 -99.200 -91.000 PHE 30 1.000 17.627 84.529 67.973 -99.200 -91.000 PHE 49 1.000 17.197 72.380 55.688 -99.200 -91.000 PHE 52 1.000 13.566 79.793 65.505 -99.200 -91.000 PHE 68 1.000 27.197 83.589 67.983 -99.200 -91.000 PHE 70 1.000 27.045 76.550 66.482 -99.200 -91.000 TYR 71 0.840 30.305 73.191 67.484 -99.200 -91.000 TYR 79 0.840 13.585 84.885 56.256 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nz4C1 PRO 8 HA -2.18 -0.09 0.21 -0.51 4.44 1.87 2nz4C1 PRO 8 HB2 -0.29 -0.03 0.00 -0.04 2.28 1.91 2nz4C1 PRO 8 HB3 -0.42 -0.04 -0.03 -0.04 2.02 1.48 2nz4C1 PRO 8 HG2 -0.17 -0.01 0.01 -0.04 2.03 1.83 2nz4C1 PRO 8 HG3 -0.24 0.01 0.02 -0.04 2.03 1.78 2nz4C1 PRO 8 HD2 -0.16 -0.00 0.04 -0.04 3.68 3.51 2nz4C1 PRO 8 HD3 -0.15 0.01 0.02 -0.04 3.65 3.49 2nz4C1 ASN 9 H -0.49 0.23 0.11 -0.55 8.53 7.83 2nz4C1 ASN 9 HA -0.11 0.16 0.82 -0.75 4.76 4.86 2nz4C1 ASN 9 HB2 -0.00 0.16 -0.26 -0.04 2.88 2.73 2nz4C1 ASN 9 HB3 0.16 0.12 0.05 -0.04 2.79 3.09 2nz4C1 ASN 9 HD21 0.08 -0.17 -0.50 -0.04 7.03 6.40 2nz4C1 ASN 9 HD22 0.04 0.20 -0.26 -0.04 7.74 7.68 2nz4C1 HIS 10 H 0.13 0.15 0.13 -0.55 8.41 8.28 2nz4C1 HIS 10 HA 0.11 0.04 0.39 -0.75 4.63 4.41 2nz4C1 HIS 10 HB2 0.07 -0.12 0.10 -0.04 3.26 3.28 2nz4C1 HIS 10 HB3 0.10 0.30 0.00 -0.04 3.20 3.56 2nz4C1 HIS 10 HD2 0.07 0.07 -0.46 -0.04 6.97 6.60 2nz4C1 HIS 10 HE1 0.01 0.05 0.01 -0.04 7.75 7.77 2nz4C1 THR 11 H 0.21 0.01 -0.06 -0.55 8.28 7.89 2nz4C1 THR 11 HA 0.20 0.38 1.03 -0.75 4.39 5.24 2nz4C1 THR 11 HB 0.21 -0.02 0.03 -0.04 4.32 4.49 2nz4C1 THR 11 HG23 0.25 0.03 -0.30 -0.04 1.22 1.16 2nz4C1 ILE 12 H 0.14 0.56 0.36 -0.55 8.25 8.76 2nz4C1 ILE 12 HA 0.11 0.14 1.08 -0.75 4.18 4.74 2nz4C1 ILE 12 HB -0.08 0.11 -0.00 -0.04 1.89 1.88 2nz4C1 ILE 12 HG12 0.12 0.04 0.16 -0.04 1.49 1.78 2nz4C1 ILE 12 HG13 -0.16 -0.15 0.12 -0.04 1.21 0.98 2nz4C1 ILE 12 HG23 0.04 0.01 -0.06 -0.04 0.93 0.88 2nz4C1 ILE 12 HD13 -0.27 0.01 -0.10 -0.04 0.88 0.48 2nz4C1 TYR 13 H 0.09 0.53 0.09 -0.55 8.29 8.45 2nz4C1 TYR 13 HA -0.42 0.17 0.88 -0.75 4.56 4.43 2nz4C1 TYR 13 HB2 -0.11 -0.13 -0.06 -0.04 3.06 2.71 2nz4C1 TYR 13 HB3 -0.09 0.01 -0.09 -0.04 2.98 2.78 2nz4C1 TYR 13 HD2 -0.71 -0.05 -0.09 -0.04 7.15 6.27 2nz4C1 TYR 13 HE2 -0.17 -0.02 -0.10 -0.04 6.85 6.52 2nz4C1 ILE 14 H -0.48 0.82 0.43 -0.55 8.25 8.46 2nz4C1 ILE 14 HA -0.31 0.28 0.89 -0.75 4.18 4.28 2nz4C1 ILE 14 HB -0.27 -0.15 0.13 -0.04 1.89 1.56 2nz4C1 ILE 14 HG12 -0.27 0.01 -0.15 -0.04 1.49 1.05 2nz4C1 ILE 14 HG13 -0.32 0.05 -0.06 -0.04 1.21 0.84 2nz4C1 ILE 14 HG23 -0.09 0.02 -0.11 -0.04 0.93 0.70 2nz4C1 ILE 14 HD13 -0.49 -0.01 -0.10 -0.04 0.88 0.24 2nz4C1 ASN 15 H -0.29 0.69 0.37 -0.55 8.53 8.76 2nz4C1 ASN 15 HA -0.23 0.21 0.50 -0.75 4.76 4.48 2nz4C1 ASN 15 HB2 -0.11 0.01 0.29 -0.04 2.88 3.03 2nz4C1 ASN 15 HB3 -0.58 0.02 0.04 -0.04 2.79 2.23 2nz4C1 ASN 15 HD21 0.07 -0.01 -0.02 -0.04 7.03 7.03 2nz4C1 ASN 15 HD22 0.06 0.01 0.04 -0.04 7.74 7.81 2nz4C1 ASN 16 H -0.04 0.14 0.21 -0.55 8.53 8.30 2nz4C1 ASN 16 HA 0.01 0.01 0.34 -0.75 4.76 4.37 2nz4C1 ASN 16 HB2 0.00 -0.08 0.09 -0.04 2.88 2.85 2nz4C1 ASN 16 HB3 0.01 0.15 0.26 -0.04 2.79 3.17 2nz4C1 ASN 16 HD21 0.02 -0.10 0.05 -0.04 7.03 6.96 2nz4C1 ASN 16 HD22 0.02 0.24 0.09 -0.04 7.74 8.05 2nz4C1 LEU 17 H -0.00 0.39 -0.19 -0.55 8.37 8.02 2nz4C1 LEU 17 HA 0.13 0.21 0.65 -0.75 4.35 4.59 2nz4C1 LEU 17 HB2 0.03 -0.17 -0.39 -0.04 1.64 1.06 2nz4C1 LEU 17 HB3 0.11 0.01 -0.14 -0.04 1.64 1.58 2nz4C1 LEU 17 HG 0.00 0.06 -0.45 -0.04 1.64 1.20 2nz4C1 LEU 17 HD13 -0.01 -0.04 -0.37 -0.04 0.93 0.47 2nz4C1 LEU 17 HD23 0.28 0.02 -0.13 -0.04 0.89 1.01 2nz4C1 ASN 18 H 0.08 0.19 0.06 -0.55 8.53 8.32 2nz4C1 ASN 18 HA -0.01 0.07 0.51 -0.75 4.76 4.57 2nz4C1 ASN 18 HB2 0.02 0.29 0.20 -0.04 2.88 3.35 2nz4C1 ASN 18 HB3 -0.18 -0.10 0.11 -0.04 2.79 2.58 2nz4C1 ASN 18 HD21 -0.02 -0.06 -0.01 -0.04 7.03 6.89 2nz4C1 ASN 18 HD22 0.03 0.16 0.10 -0.04 7.74 7.99 2nz4C1 GLU 19 H -0.03 0.16 0.20 -0.55 8.60 8.38 2nz4C1 GLU 19 HA -0.04 0.13 0.48 -0.75 4.29 4.12 2nz4C1 GLU 19 HB2 -0.02 0.00 0.06 -0.04 2.09 2.09 2nz4C1 GLU 19 HB3 -0.01 -0.00 0.09 -0.04 1.99 2.03 2nz4C1 GLU 19 HG2 -0.00 -0.09 -0.05 -0.04 2.34 2.16 2nz4C1 GLU 19 HG3 -0.00 0.14 0.09 -0.04 2.34 2.52 2nz4C1 LYS 20 H -0.07 0.08 -0.09 -0.55 8.42 7.80 2nz4C1 LYS 20 HA -0.05 0.17 0.63 -0.75 4.32 4.32 2nz4C1 LYS 20 HB2 -0.06 0.01 0.03 -0.04 1.87 1.81 2nz4C1 LYS 20 HB3 -0.05 0.00 0.14 -0.04 1.79 1.85 2nz4C1 LYS 20 HG2 -0.03 0.03 -0.07 -0.04 1.46 1.35 2nz4C1 LYS 20 HG3 -0.03 -0.01 0.01 -0.04 1.46 1.40 2nz4C1 LYS 20 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.65 2nz4C1 LYS 20 HD3 -0.02 0.01 -0.00 -0.04 1.68 1.63 2nz4C1 LYS 20 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.95 2nz4C1 LYS 20 HE3 -0.02 -0.00 0.00 -0.04 2.99 2.93 2nz4C1 ILE 21 H -0.15 0.19 -0.60 -0.55 8.25 7.14 2nz4C1 ILE 21 HA -0.19 0.06 0.71 -0.75 4.18 4.01 2nz4C1 ILE 21 HB -0.31 0.15 0.02 -0.04 1.89 1.71 2nz4C1 ILE 21 HG12 -0.49 -0.06 -0.15 -0.04 1.49 0.74 2nz4C1 ILE 21 HG13 -1.68 0.02 -0.05 -0.04 1.21 -0.55 2nz4C1 ILE 21 HG23 -0.31 0.04 -0.15 -0.04 0.93 0.46 2nz4C1 ILE 21 HD13 -0.43 0.01 -0.10 -0.04 0.88 0.32 2nz4C1 LYS 22 H -0.07 0.12 0.13 -0.55 8.42 8.04 2nz4C1 LYS 22 HA -0.03 0.15 0.43 -0.75 4.32 4.11 2nz4C1 LYS 22 HB2 -0.02 -0.01 0.17 -0.04 1.87 1.96 2nz4C1 LYS 22 HB3 -0.01 -0.17 0.08 -0.04 1.79 1.65 2nz4C1 LYS 22 HG2 -0.01 0.01 0.07 -0.04 1.46 1.49 2nz4C1 LYS 22 HG3 -0.02 0.08 0.07 -0.04 1.46 1.54 2nz4C1 LYS 22 HD2 -0.02 0.06 0.04 -0.04 1.69 1.73 2nz4C1 LYS 22 HD3 -0.03 0.04 0.09 -0.04 1.68 1.74 2nz4C1 LYS 22 HE2 -0.01 -0.05 0.07 -0.04 2.99 2.95 2nz4C1 LYS 22 HE3 -0.01 -0.02 0.05 -0.04 2.99 2.97 2nz4C1 LYS 23 H -0.01 0.16 0.16 -0.55 8.42 8.18 2nz4C1 LYS 23 HA 0.01 0.17 0.23 -0.75 4.32 3.97 2nz4C1 LYS 23 HB2 0.02 0.12 0.01 -0.04 1.87 1.98 2nz4C1 LYS 23 HB3 0.01 0.01 0.06 -0.04 1.79 1.82 2nz4C1 LYS 23 HG2 0.01 -0.08 0.05 -0.04 1.46 1.40 2nz4C1 LYS 23 HG3 0.01 0.02 -0.24 -0.04 1.46 1.21 2nz4C1 LYS 23 HD2 0.02 0.15 0.07 -0.04 1.69 1.89 2nz4C1 LYS 23 HD3 0.01 -0.06 0.05 -0.04 1.68 1.64 2nz4C1 LYS 23 HE2 0.01 0.00 0.05 -0.04 2.99 3.00 2nz4C1 LYS 23 HE3 0.01 -0.03 0.03 -0.04 2.99 2.96 2nz4C1 ASP 24 H 0.01 0.02 -0.19 -0.55 8.40 7.69 2nz4C1 ASP 24 HA 0.02 0.15 0.56 -0.75 4.63 4.61 2nz4C1 ASP 24 HB2 0.01 -0.02 0.10 -0.04 2.71 2.76 2nz4C1 ASP 24 HB3 0.02 0.01 0.01 -0.04 2.70 2.70 2nz4C1 GLU 25 H 0.01 0.02 -0.16 -0.55 8.60 7.93 2nz4C1 GLU 25 HA 0.06 0.04 0.35 -0.75 4.29 3.99 2nz4C1 GLU 25 HB2 -0.02 -0.03 0.10 -0.04 2.09 2.10 2nz4C1 GLU 25 HB3 -0.01 0.07 -0.11 -0.04 1.99 1.90 2nz4C1 GLU 25 HG2 0.05 0.02 0.05 -0.04 2.34 2.42 2nz4C1 GLU 25 HG3 0.01 -0.03 0.06 -0.04 2.34 2.34 2nz4C1 LEU 26 H 0.02 0.59 -0.29 -0.55 8.37 8.15 2nz4C1 LEU 26 HA 0.20 0.01 0.22 -0.75 4.35 4.03 2nz4C1 LEU 26 HB2 -0.01 0.10 -0.08 -0.04 1.64 1.60 2nz4C1 LEU 26 HB3 0.05 0.05 -0.04 -0.04 1.64 1.66 2nz4C1 LEU 26 HG 0.16 -0.03 -0.22 -0.04 1.64 1.50 2nz4C1 LEU 26 HD13 0.20 -0.00 -0.07 -0.04 0.93 1.02 2nz4C1 LEU 26 HD23 0.04 0.02 -0.13 -0.04 0.89 0.77 2nz4C1 LYS 27 H 0.08 0.36 -0.39 -0.55 8.42 7.91 2nz4C1 LYS 27 HA 0.09 0.02 0.31 -0.75 4.32 3.99 2nz4C1 LYS 27 HB2 0.05 0.14 0.23 -0.04 1.87 2.25 2nz4C1 LYS 27 HB3 0.04 -0.06 0.00 -0.04 1.79 1.74 2nz4C1 LYS 27 HG2 0.05 -0.02 -0.01 -0.04 1.46 1.43 2nz4C1 LYS 27 HG3 0.05 0.10 0.08 -0.04 1.46 1.64 2nz4C1 LYS 27 HD2 0.02 -0.04 0.06 -0.04 1.69 1.69 2nz4C1 LYS 27 HD3 0.02 -0.04 0.08 -0.04 1.68 1.70 2nz4C1 LYS 27 HE2 0.03 0.08 0.13 -0.04 2.99 3.19 2nz4C1 LYS 27 HE3 0.03 0.00 0.08 -0.04 2.99 3.06 2nz4C1 LYS 28 H 0.09 0.44 -0.05 -0.55 8.42 8.35 2nz4C1 LYS 28 HA 0.10 0.04 0.54 -0.75 4.32 4.25 2nz4C1 LYS 28 HB2 0.09 0.10 0.14 -0.04 1.87 2.16 2nz4C1 LYS 28 HB3 0.09 -0.00 -0.04 -0.04 1.79 1.79 2nz4C1 LYS 28 HG2 0.03 -0.01 0.00 -0.04 1.46 1.45 2nz4C1 LYS 28 HG3 0.02 -0.01 0.03 -0.04 1.46 1.46 2nz4C1 LYS 28 HD2 0.02 -0.04 0.01 -0.04 1.69 1.63 2nz4C1 LYS 28 HD3 0.04 0.15 -0.00 -0.04 1.68 1.83 2nz4C1 LYS 28 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 2nz4C1 LYS 28 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93 2nz4C1 SER 29 H 0.22 0.62 -0.03 -0.55 8.46 8.72 2nz4C1 SER 29 HA 0.22 0.01 0.38 -0.75 4.49 4.35 2nz4C1 SER 29 HB2 0.68 0.07 -0.02 -0.04 3.95 4.64 2nz4C1 SER 29 HB3 0.33 -0.04 0.03 -0.04 3.93 4.21 2nz4C1 LEU 30 H 0.29 0.50 -0.34 -0.55 8.37 8.27 2nz4C1 LEU 30 HA 0.06 0.06 0.53 -0.75 4.35 4.25 2nz4C1 LEU 30 HB2 0.13 0.16 0.14 -0.04 1.64 2.03 2nz4C1 LEU 30 HB3 0.03 -0.08 -0.06 -0.04 1.64 1.48 2nz4C1 LEU 30 HG 0.32 0.03 -0.02 -0.04 1.64 1.93 2nz4C1 LEU 30 HD13 0.07 -0.02 -0.19 -0.04 0.93 0.74 2nz4C1 LEU 30 HD23 -0.12 -0.01 -0.07 -0.04 0.89 0.65 2nz4C1 HIS 31 H 0.22 0.47 -0.10 -0.55 8.41 8.46 2nz4C1 HIS 31 HA 0.08 -0.02 0.32 -0.75 4.63 4.25 2nz4C1 HIS 31 HB2 0.03 0.09 0.14 -0.04 3.26 3.49 2nz4C1 HIS 31 HB3 0.05 0.05 0.13 -0.04 3.20 3.39 2nz4C1 HIS 31 HD2 -0.03 -0.05 -0.05 -0.04 6.97 6.79 2nz4C1 HIS 31 HE1 0.02 0.01 0.01 -0.04 7.75 7.74 2nz4C1 ALA 32 H 0.17 0.57 -0.18 -0.55 8.40 8.41 2nz4C1 ALA 32 HA 0.09 0.02 0.48 -0.75 4.34 4.17 2nz4C1 ALA 32 HB3 0.08 0.02 0.06 -0.04 1.41 1.54 2nz4C1 ILE 33 H 0.03 0.31 -0.37 -0.55 8.25 7.68 2nz4C1 ILE 33 HA -0.18 0.10 0.37 -0.75 4.18 3.72 2nz4C1 ILE 33 HB -0.22 0.10 0.11 -0.04 1.89 1.83 2nz4C1 ILE 33 HG12 -0.06 -0.04 -0.04 -0.04 1.49 1.32 2nz4C1 ILE 33 HG13 0.03 -0.05 0.01 -0.04 1.21 1.15 2nz4C1 ILE 33 HG23 -0.63 -0.01 -0.02 -0.04 0.93 0.22 2nz4C1 ILE 33 HD13 0.13 0.00 0.02 -0.04 0.88 0.99 2nz4C1 PHE 34 H 0.13 0.42 0.00 -0.55 8.34 8.33 2nz4C1 PHE 34 HA 0.33 0.17 0.84 -0.75 4.62 5.21 2nz4C1 PHE 34 HB2 -0.02 0.13 0.01 -0.04 3.15 3.23 2nz4C1 PHE 34 HB3 0.26 -0.08 0.02 -0.04 3.06 3.23 2nz4C1 PHE 34 HD2 0.05 0.06 0.01 -0.04 7.28 7.37 2nz4C1 PHE 34 HE2 -0.24 0.01 -0.11 -0.04 7.38 7.00 2nz4C1 PHE 34 HZ -0.14 0.04 -0.10 -0.04 7.32 7.08 2nz4C1 SER 35 H -0.07 0.33 -0.27 -0.55 8.46 7.89 2nz4C1 SER 35 HA -0.06 0.09 0.45 -0.75 4.49 4.21 2nz4C1 SER 35 HB2 -0.08 -0.08 0.08 -0.04 3.95 3.83 2nz4C1 SER 35 HB3 -0.47 0.06 0.16 -0.04 3.93 3.63 2nz4C1 ARG 36 H -0.22 0.17 -0.41 -0.55 8.46 7.45 2nz4C1 ARG 36 HA -0.14 0.06 0.34 -0.75 4.34 3.84 2nz4C1 ARG 36 HB2 -0.29 -0.02 0.04 -0.04 1.90 1.59 2nz4C1 ARG 36 HB3 -0.34 0.04 0.04 -0.04 1.80 1.50 2nz4C1 ARG 36 HG2 -1.30 0.10 -0.05 -0.04 1.67 0.38 2nz4C1 ARG 36 HG3 -1.16 0.04 -0.50 -0.04 1.67 0.01 2nz4C1 ARG 36 HD2 -0.53 -0.02 -0.11 -0.04 3.22 2.52 2nz4C1 ARG 36 HD3 -0.35 -0.04 -0.05 -0.04 3.22 2.75 2nz4C1 PHE 37 H -0.06 0.27 -0.39 -0.55 8.34 7.61 2nz4C1 PHE 37 HA -0.06 0.06 0.33 -0.75 4.62 4.20 2nz4C1 PHE 37 HB2 -0.05 0.12 0.01 -0.04 3.15 3.19 2nz4C1 PHE 37 HB3 -0.28 0.01 0.11 -0.04 3.06 2.86 2nz4C1 PHE 37 HD2 0.04 0.03 0.00 -0.04 7.28 7.31 2nz4C1 PHE 37 HE2 -0.36 0.05 -0.03 -0.04 7.38 7.00 2nz4C1 PHE 37 HZ -0.27 0.04 -0.06 -0.04 7.32 6.99 2nz4C1 GLY 38 H 0.23 0.44 -0.34 -0.55 8.43 8.21 2nz4C1 GLY 38 HA2 0.11 0.04 0.21 -0.51 4.01 3.87 2nz4C1 GLY 38 HA3 0.19 -0.03 0.58 -0.51 4.01 4.24 2nz4C1 GLN 39 H 0.17 0.06 0.15 -0.55 8.47 8.30 2nz4C1 GLN 39 HA 0.10 0.14 0.60 -0.75 4.36 4.45 2nz4C1 GLN 39 HB2 0.09 0.04 0.12 -0.04 2.15 2.35 2nz4C1 GLN 39 HB3 0.11 -0.13 0.17 -0.04 2.02 2.13 2nz4C1 GLN 39 HG2 0.07 0.01 -0.36 -0.04 2.40 2.07 2nz4C1 GLN 39 HG3 0.07 0.06 0.01 -0.04 2.39 2.49 2nz4C1 GLN 39 HE21 0.04 0.00 0.00 -0.04 6.97 6.97 2nz4C1 GLN 39 HE22 0.05 0.01 0.01 -0.04 7.69 7.72 2nz4C1 ILE 40 H 0.05 0.21 0.19 -0.55 8.25 8.15 2nz4C1 ILE 40 HA -0.28 0.11 0.75 -0.75 4.18 4.01 2nz4C1 ILE 40 HB 0.06 0.01 0.09 -0.04 1.89 2.01 2nz4C1 ILE 40 HG12 -0.91 -0.02 -0.22 -0.04 1.49 0.31 2nz4C1 ILE 40 HG13 -0.24 0.14 -0.17 -0.04 1.21 0.90 2nz4C1 ILE 40 HG23 -0.04 -0.01 -0.34 -0.04 0.93 0.49 2nz4C1 ILE 40 HD13 -0.33 -0.01 -0.19 -0.04 0.88 0.31 2nz4C1 LEU 41 H -0.06 0.96 0.37 -0.55 8.37 9.10 2nz4C1 LEU 41 HA 0.01 0.07 0.57 -0.75 4.35 4.24 2nz4C1 LEU 41 HB2 -0.01 -0.03 0.05 -0.04 1.64 1.61 2nz4C1 LEU 41 HB3 -0.00 -0.04 -0.03 -0.04 1.64 1.52 2nz4C1 LEU 41 HG 0.04 -0.01 -0.35 -0.04 1.64 1.28 2nz4C1 LEU 41 HD13 -0.00 -0.00 -0.15 -0.04 0.93 0.73 2nz4C1 LEU 41 HD23 0.03 -0.01 -0.10 -0.04 0.89 0.76 2nz4C1 ASP 42 H -0.04 0.24 0.20 -0.55 8.40 8.24 2nz4C1 ASP 42 HA -0.00 0.12 0.26 -0.75 4.63 4.26 2nz4C1 ASP 42 HB2 -0.01 0.13 -0.21 -0.04 2.71 2.58 2nz4C1 ASP 42 HB3 -0.01 -0.10 -0.11 -0.04 2.70 2.45 2nz4C1 ILE 43 H 0.01 0.24 0.11 -0.55 8.25 8.06 2nz4C1 ILE 43 HA 0.00 0.35 1.10 -0.75 4.18 4.88 2nz4C1 ILE 43 HB 0.04 -0.03 0.17 -0.04 1.89 2.03 2nz4C1 ILE 43 HG12 -0.07 -0.00 -0.08 -0.04 1.49 1.30 2nz4C1 ILE 43 HG13 0.05 -0.08 -0.17 -0.04 1.21 0.97 2nz4C1 ILE 43 HG23 0.02 0.01 -0.17 -0.04 0.93 0.75 2nz4C1 ILE 43 HD13 0.08 0.04 -0.06 -0.04 0.88 0.90 2nz4C1 LEU 44 H 0.10 0.60 0.30 -0.55 8.37 8.82 2nz4C1 LEU 44 HA 0.04 0.13 0.88 -0.75 4.35 4.65 2nz4C1 LEU 44 HB2 0.09 -0.03 0.15 -0.04 1.64 1.82 2nz4C1 LEU 44 HB3 0.01 0.00 0.02 -0.04 1.64 1.63 2nz4C1 LEU 44 HG 0.01 -0.02 -0.17 -0.04 1.64 1.42 2nz4C1 LEU 44 HD13 -0.12 -0.01 -0.03 -0.04 0.93 0.73 2nz4C1 LEU 44 HD23 -0.01 0.03 -0.06 -0.04 0.89 0.80 2nz4C1 VAL 45 H 0.06 0.24 0.17 -0.55 8.24 8.16 2nz4C1 VAL 45 HA 0.12 0.24 0.82 -0.75 4.13 4.55 2nz4C1 VAL 45 HB 0.05 -0.03 -0.01 -0.04 2.12 2.09 2nz4C1 VAL 45 HG13 0.04 -0.00 -0.16 -0.04 0.97 0.81 2nz4C1 VAL 45 HG23 0.06 0.07 -0.12 -0.04 0.95 0.91 2nz4C1 SER 46 H 0.10 0.42 0.22 -0.55 8.46 8.65 2nz4C1 SER 46 HA 0.04 0.13 0.88 -0.75 4.49 4.78 2nz4C1 SER 46 HB2 0.05 0.03 -0.03 -0.04 3.95 3.96 2nz4C1 SER 46 HB3 0.08 0.09 0.05 -0.04 3.93 4.11 2nz4C1 ARG 47 H 0.02 0.10 0.11 -0.55 8.46 8.14 2nz4C1 ARG 47 HA 0.02 0.27 0.86 -0.75 4.34 4.74 2nz4C1 ARG 47 HB2 0.01 -0.03 0.06 -0.04 1.90 1.90 2nz4C1 ARG 47 HB3 0.00 0.07 0.17 -0.04 1.80 2.00 2nz4C1 ARG 47 HG2 0.01 0.14 -0.18 -0.04 1.67 1.59 2nz4C1 ARG 47 HG3 0.01 -0.08 -0.09 -0.04 1.67 1.47 2nz4C1 ARG 47 HD2 -0.00 -0.23 0.05 -0.04 3.22 3.00 2nz4C1 ARG 47 HD3 -0.00 0.01 0.02 -0.04 3.22 3.21 2nz4C1 SER 48 H 0.03 -0.01 -0.15 -0.55 8.46 7.78 2nz4C1 SER 48 HA 0.02 0.15 0.50 -0.75 4.49 4.40 2nz4C1 SER 48 HB2 0.02 0.00 0.12 -0.04 3.95 4.05 2nz4C1 SER 48 HB3 0.02 0.06 0.10 -0.04 3.93 4.06 2nz4C1 LEU 49 H 0.02 0.14 0.15 -0.55 8.37 8.13 2nz4C1 LEU 49 HA 0.02 0.14 0.34 -0.75 4.35 4.10 2nz4C1 LEU 49 HB2 0.01 0.01 0.15 -0.04 1.64 1.78 2nz4C1 LEU 49 HB3 0.02 -0.07 0.12 -0.04 1.64 1.67 2nz4C1 LEU 49 HG 0.02 0.05 -0.15 -0.04 1.64 1.52 2nz4C1 LEU 49 HD13 0.01 0.01 0.04 -0.04 0.93 0.95 2nz4C1 LEU 49 HD23 0.01 0.00 -0.00 -0.04 0.89 0.86 2nz4C1 LYS 50 H 0.03 -0.02 -0.19 -0.55 8.42 7.69 2nz4C1 LYS 50 HA 0.04 0.12 0.34 -0.75 4.32 4.06 2nz4C1 LYS 50 HB2 0.04 -0.07 -0.00 -0.04 1.87 1.79 2nz4C1 LYS 50 HB3 0.04 0.06 -0.02 -0.04 1.79 1.84 2nz4C1 LYS 50 HG2 0.02 -0.09 0.03 -0.04 1.46 1.38 2nz4C1 LYS 50 HG3 0.02 0.00 0.01 -0.04 1.46 1.45 2nz4C1 LYS 50 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 2nz4C1 LYS 50 HD3 0.03 0.04 0.00 -0.04 1.68 1.70 2nz4C1 LYS 50 HE2 0.02 0.05 -0.06 -0.04 2.99 2.97 2nz4C1 LYS 50 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.89 2nz4C1 MET 51 H 0.05 -0.05 -0.43 -0.55 8.47 7.49 2nz4C1 MET 51 HA 0.12 0.27 0.64 -0.75 4.52 4.79 2nz4C1 MET 51 HB2 0.08 -0.17 -0.07 -0.04 2.15 1.95 2nz4C1 MET 51 HB3 0.16 0.02 0.09 -0.04 2.03 2.25 2nz4C1 MET 51 HG2 0.07 -0.12 -0.13 -0.04 2.63 2.41 2nz4C1 MET 51 HG3 0.09 -0.02 -0.08 -0.04 2.56 2.51 2nz4C1 MET 51 HE3 0.37 0.02 -0.08 -0.04 2.10 2.36 2nz4C1 ARG 52 H 0.04 0.29 -0.27 -0.55 8.46 7.97 2nz4C1 ARG 52 HA 0.03 0.20 0.78 -0.75 4.34 4.60 2nz4C1 ARG 52 HB2 0.01 -0.08 0.09 -0.04 1.90 1.88 2nz4C1 ARG 52 HB3 0.02 0.03 -0.06 -0.04 1.80 1.74 2nz4C1 ARG 52 HG2 0.02 0.19 0.01 -0.04 1.67 1.85 2nz4C1 ARG 52 HG3 0.02 -0.03 -0.14 -0.04 1.67 1.48 2nz4C1 ARG 52 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 2nz4C1 ARG 52 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.10 2nz4C1 GLY 53 H 0.01 0.12 0.11 -0.55 8.43 8.12 2nz4C1 GLY 53 HA2 0.00 0.07 0.15 -0.51 4.01 3.72 2nz4C1 GLY 53 HA3 0.00 0.06 0.46 -0.51 4.01 4.02 2nz4C1 GLN 54 H -0.00 0.22 -0.09 -0.55 8.47 8.06 2nz4C1 GLN 54 HA -0.21 0.23 0.95 -0.75 4.36 4.58 2nz4C1 GLN 54 HB2 0.06 0.13 -0.16 -0.04 2.15 2.13 2nz4C1 GLN 54 HB3 -0.08 -0.05 -0.07 -0.04 2.02 1.79 2nz4C1 GLN 54 HG2 -0.07 -0.03 -0.01 -0.04 2.40 2.25 2nz4C1 GLN 54 HG3 -0.01 0.04 -0.57 -0.04 2.39 1.81 2nz4C1 GLN 54 HE21 0.10 0.39 0.24 -0.04 6.97 7.66 2nz4C1 GLN 54 HE22 0.07 0.48 -0.39 -0.04 7.69 7.80 2nz4C1 ALA 55 H -0.40 0.85 0.38 -0.55 8.40 8.69 2nz4C1 ALA 55 HA 0.02 0.23 0.85 -0.75 4.34 4.69 2nz4C1 ALA 55 HB3 -0.06 -0.01 -0.08 -0.04 1.41 1.21 2nz4C1 PHE 56 H 0.22 0.56 0.31 -0.55 8.34 8.88 2nz4C1 PHE 56 HA 0.01 0.36 1.01 -0.75 4.62 5.25 2nz4C1 PHE 56 HB2 0.02 -0.11 0.23 -0.04 3.15 3.25 2nz4C1 PHE 56 HB3 0.03 -0.04 -0.00 -0.04 3.06 3.01 2nz4C1 PHE 56 HD2 0.08 0.03 -0.09 -0.04 7.28 7.26 2nz4C1 PHE 56 HE2 0.08 -0.01 -0.10 -0.04 7.38 7.32 2nz4C1 PHE 56 HZ 0.08 0.02 -0.08 -0.04 7.32 7.29 2nz4C1 VAL 57 H -0.06 0.52 0.27 -0.55 8.24 8.43 2nz4C1 VAL 57 HA -0.12 0.18 1.02 -0.75 4.13 4.46 2nz4C1 VAL 57 HB -0.23 -0.03 0.18 -0.04 2.12 2.00 2nz4C1 VAL 57 HG13 -0.61 0.00 -0.18 -0.04 0.97 0.14 2nz4C1 VAL 57 HG23 -0.45 0.02 -0.09 -0.04 0.95 0.39 2nz4C1 ILE 58 H -0.08 0.77 0.29 -0.55 8.25 8.68 2nz4C1 ILE 58 HA 0.08 0.12 0.81 -0.75 4.18 4.43 2nz4C1 ILE 58 HB -0.01 -0.18 0.24 -0.04 1.89 1.90 2nz4C1 ILE 58 HG12 0.07 -0.06 -0.10 -0.04 1.49 1.36 2nz4C1 ILE 58 HG13 0.04 0.13 -0.10 -0.04 1.21 1.24 2nz4C1 ILE 58 HG23 0.04 0.01 -0.16 -0.04 0.93 0.77 2nz4C1 ILE 58 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.74 2nz4C1 PHE 59 H 0.29 0.66 0.25 -0.55 8.34 8.99 2nz4C1 PHE 59 HA 0.07 0.21 0.86 -0.75 4.62 5.01 2nz4C1 PHE 59 HB2 0.09 0.16 0.19 -0.04 3.15 3.55 2nz4C1 PHE 59 HB3 0.09 -0.14 0.12 -0.04 3.06 3.09 2nz4C1 PHE 59 HD2 0.06 0.05 -0.18 -0.04 7.28 7.17 2nz4C1 PHE 59 HE2 0.06 0.08 -0.13 -0.04 7.38 7.35 2nz4C1 PHE 59 HZ 0.36 0.04 -0.05 -0.04 7.32 7.63 2nz4C1 LYS 60 H 0.23 0.49 0.26 -0.55 8.42 8.85 2nz4C1 LYS 60 HA 0.10 0.09 0.51 -0.75 4.32 4.27 2nz4C1 LYS 60 HB2 0.10 0.03 0.09 -0.04 1.87 2.04 2nz4C1 LYS 60 HB3 0.13 -0.07 0.13 -0.04 1.79 1.93 2nz4C1 LYS 60 HG2 0.08 -0.01 -0.08 -0.04 1.46 1.41 2nz4C1 LYS 60 HG3 0.05 0.02 0.07 -0.04 1.46 1.56 2nz4C1 LYS 60 HD2 0.05 0.01 0.01 -0.04 1.69 1.72 2nz4C1 LYS 60 HD3 0.06 -0.03 0.00 -0.04 1.68 1.68 2nz4C1 LYS 60 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.98 2nz4C1 LYS 60 HE3 0.03 0.02 0.01 -0.04 2.99 3.01 2nz4C1 GLU 61 H 0.22 0.12 0.01 -0.55 8.60 8.41 2nz4C1 GLU 61 HA 0.19 0.24 0.88 -0.75 4.29 4.85 2nz4C1 GLU 61 HB2 0.07 -0.07 0.05 -0.04 2.09 2.09 2nz4C1 GLU 61 HB3 0.05 -0.04 0.10 -0.04 1.99 2.05 2nz4C1 GLU 61 HG2 0.10 -0.08 -0.14 -0.04 2.34 2.19 2nz4C1 GLU 61 HG3 0.06 0.05 -0.01 -0.04 2.34 2.40 2nz4C1 VAL 62 H -0.11 0.21 0.11 -0.55 8.24 7.91 2nz4C1 VAL 62 HA -0.11 0.21 0.42 -0.75 4.13 3.89 2nz4C1 VAL 62 HB -0.17 -0.01 0.03 -0.04 2.12 1.93 2nz4C1 VAL 62 HG13 -0.17 0.06 -0.27 -0.04 0.97 0.54 2nz4C1 VAL 62 HG23 -0.61 0.01 -0.18 -0.04 0.95 0.13 2nz4C1 SER 63 H -0.05 0.11 -0.03 -0.55 8.46 7.95 2nz4C1 SER 63 HA -0.04 0.07 0.35 -0.75 4.49 4.11 2nz4C1 SER 63 HB2 -0.02 0.09 0.03 -0.04 3.95 4.01 2nz4C1 SER 63 HB3 -0.02 0.02 0.10 -0.04 3.93 3.99 2nz4C1 SER 64 H -0.06 0.02 -0.56 -0.55 8.46 7.32 2nz4C1 SER 64 HA -0.15 0.20 0.55 -0.75 4.49 4.34 2nz4C1 SER 64 HB2 -0.18 0.07 0.06 -0.04 3.95 3.86 2nz4C1 SER 64 HB3 -0.40 0.02 -0.29 -0.04 3.93 3.22 2nz4C1 ALA 65 H -0.21 0.25 0.02 -0.55 8.40 7.92 2nz4C1 ALA 65 HA -0.44 -0.01 0.42 -0.75 4.34 3.56 2nz4C1 ALA 65 HB3 0.12 0.02 0.10 -0.04 1.41 1.61 2nz4C1 THR 66 H -0.04 0.65 -0.15 -0.55 8.28 8.19 2nz4C1 THR 66 HA 0.13 0.01 0.33 -0.75 4.39 4.11 2nz4C1 THR 66 HB -0.01 0.07 0.07 -0.04 4.32 4.41 2nz4C1 THR 66 HG23 0.06 0.00 -0.11 -0.04 1.22 1.12 2nz4C1 ASN 67 H -0.13 0.47 -0.12 -0.55 8.53 8.22 2nz4C1 ASN 67 HA -0.09 0.01 0.44 -0.75 4.76 4.37 2nz4C1 ASN 67 HB2 -0.06 0.13 0.21 -0.04 2.88 3.12 2nz4C1 ASN 67 HB3 0.06 -0.03 0.01 -0.04 2.79 2.79 2nz4C1 ASN 67 HD21 0.00 -0.09 0.00 -0.04 7.03 6.91 2nz4C1 ASN 67 HD22 0.03 0.04 0.03 -0.04 7.74 7.80 2nz4C1 ALA 68 H -0.54 0.65 -0.07 -0.55 8.40 7.90 2nz4C1 ALA 68 HA -2.28 0.01 0.49 -0.75 4.34 1.81 2nz4C1 ALA 68 HB3 -0.54 0.01 0.08 -0.04 1.41 0.92 2nz4C1 LEU 69 H -0.27 0.75 -0.08 -0.55 8.37 8.22 2nz4C1 LEU 69 HA -0.15 -0.03 0.36 -0.75 4.35 3.78 2nz4C1 LEU 69 HB2 -0.33 0.01 0.02 -0.04 1.64 1.30 2nz4C1 LEU 69 HB3 -0.28 0.10 0.12 -0.04 1.64 1.54 2nz4C1 LEU 69 HG -0.27 0.00 -0.21 -0.04 1.64 1.12 2nz4C1 LEU 69 HD13 -1.07 -0.03 -0.20 -0.04 0.93 -0.41 2nz4C1 LEU 69 HD23 -0.19 0.00 -0.29 -0.04 0.89 0.37 2nz4C1 ARG 70 H -0.17 0.57 -0.15 -0.55 8.46 8.16 2nz4C1 ARG 70 HA -0.08 -0.00 0.43 -0.75 4.34 3.93 2nz4C1 ARG 70 HB2 -0.09 0.08 0.22 -0.04 1.90 2.07 2nz4C1 ARG 70 HB3 -0.04 -0.04 -0.01 -0.04 1.80 1.66 2nz4C1 ARG 70 HG2 -0.03 -0.04 0.05 -0.04 1.67 1.60 2nz4C1 ARG 70 HG3 -0.05 0.01 0.06 -0.04 1.67 1.65 2nz4C1 ARG 70 HD2 -0.03 -0.01 -0.11 -0.04 3.22 3.03 2nz4C1 ARG 70 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.13 2nz4C1 SER 71 H -0.20 0.51 -0.14 -0.55 8.46 8.08 2nz4C1 SER 71 HA -0.01 0.09 0.53 -0.75 4.49 4.35 2nz4C1 SER 71 HB2 0.02 0.02 0.10 -0.04 3.95 4.05 2nz4C1 SER 71 HB3 0.12 -0.07 0.04 -0.04 3.93 3.99 2nz4C1 MET 72 H -0.17 0.57 -0.01 -0.55 8.47 8.31 2nz4C1 MET 72 HA -0.03 0.15 0.76 -0.75 4.52 4.64 2nz4C1 MET 72 HB2 -0.10 0.09 0.03 -0.04 2.15 2.13 2nz4C1 MET 72 HB3 -0.22 -0.10 0.12 -0.04 2.03 1.78 2nz4C1 MET 72 HG2 -0.22 -0.01 -0.03 -0.04 2.63 2.32 2nz4C1 MET 72 HG3 -0.90 -0.05 -0.03 -0.04 2.56 1.54 2nz4C1 MET 72 HE3 -0.38 0.01 0.01 -0.04 2.10 1.69 2nz4C1 GLN 73 H -0.04 0.26 -0.32 -0.55 8.47 7.82 2nz4C1 GLN 73 HA 0.00 -0.08 0.57 -0.75 4.36 4.10 2nz4C1 GLN 73 HB2 -0.04 0.27 0.21 -0.04 2.15 2.54 2nz4C1 GLN 73 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 2nz4C1 GLN 73 HG2 -0.02 -0.05 0.04 -0.04 2.40 2.33 2nz4C1 GLN 73 HG3 -0.00 -0.02 -0.11 -0.04 2.39 2.22 2nz4C1 GLN 73 HE21 -0.07 0.45 0.28 -0.04 6.97 7.60 2nz4C1 GLN 73 HE22 -0.07 0.02 0.09 -0.04 7.69 7.69 2nz4C1 GLY 74 H 0.05 0.43 0.36 -0.55 8.43 8.72 2nz4C1 GLY 74 HA2 0.04 0.07 0.22 -0.51 4.01 3.84 2nz4C1 GLY 74 HA3 0.04 0.03 0.36 -0.51 4.01 3.93 2nz4C1 PHE 75 H 0.20 0.50 -0.14 -0.55 8.34 8.35 2nz4C1 PHE 75 HA 0.01 0.08 0.24 -0.75 4.62 4.20 2nz4C1 PHE 75 HB2 -0.03 0.07 0.08 -0.04 3.15 3.22 2nz4C1 PHE 75 HB3 -0.02 -0.07 0.13 -0.04 3.06 3.06 2nz4C1 PHE 75 HD2 0.01 -0.02 -0.19 -0.04 7.28 7.03 2nz4C1 PHE 75 HE2 0.03 -0.06 -0.03 -0.04 7.38 7.28 2nz4C1 PHE 75 HZ -0.01 -0.06 -0.00 -0.04 7.32 7.20 2nz4C1 PRO 76 HA -0.02 0.06 0.27 -0.51 4.44 4.25 2nz4C1 PRO 76 HB2 -0.27 -0.04 0.11 -0.04 2.28 2.04 2nz4C1 PRO 76 HB3 -0.11 -0.01 -0.04 -0.04 2.02 1.82 2nz4C1 PRO 76 HG2 -0.21 -0.01 0.07 -0.04 2.03 1.84 2nz4C1 PRO 76 HG3 -0.13 0.11 0.06 -0.04 2.03 2.03 2nz4C1 PRO 76 HD2 -0.86 0.04 0.18 -0.04 3.68 3.00 2nz4C1 PRO 76 HD3 -0.25 0.21 0.20 -0.04 3.65 3.77 2nz4C1 PHE 77 H 0.18 0.60 0.18 -0.55 8.34 8.75 2nz4C1 PHE 77 HA 0.03 0.07 0.81 -0.75 4.62 4.77 2nz4C1 PHE 77 HB2 0.31 0.09 -0.17 -0.04 3.15 3.35 2nz4C1 PHE 77 HB3 0.17 0.11 0.17 -0.04 3.06 3.47 2nz4C1 PHE 77 HD2 0.16 0.03 -0.03 -0.04 7.28 7.41 2nz4C1 PHE 77 HE2 0.13 0.01 -0.09 -0.04 7.38 7.39 2nz4C1 PHE 77 HZ 0.25 -0.11 -0.34 -0.04 7.32 7.08 2nz4C1 TYR 78 H -0.52 0.18 0.12 -0.55 8.29 7.51 2nz4C1 TYR 78 HA -0.17 0.03 0.31 -0.75 4.56 3.98 2nz4C1 TYR 78 HB2 -0.28 0.11 0.00 -0.04 3.06 2.85 2nz4C1 TYR 78 HB3 -0.16 -0.03 0.23 -0.04 2.98 2.98 2nz4C1 TYR 78 HD2 -0.64 0.03 -0.07 -0.04 7.15 6.43 2nz4C1 TYR 78 HE2 -0.18 0.01 -0.06 -0.04 6.85 6.57 2nz4C1 ASP 79 H -0.02 0.07 -0.37 -0.55 8.40 7.54 2nz4C1 ASP 79 HA -0.01 0.00 0.17 -0.75 4.63 4.04 2nz4C1 ASP 79 HB2 0.02 0.15 0.06 -0.04 2.71 2.90 2nz4C1 ASP 79 HB3 0.00 -0.01 0.11 -0.04 2.70 2.76 2nz4C1 LYS 80 H 0.07 0.35 -0.42 -0.55 8.42 7.87 2nz4C1 LYS 80 HA 0.03 0.17 0.78 -0.75 4.32 4.55 2nz4C1 LYS 80 HB2 0.08 0.01 -0.03 -0.04 1.87 1.89 2nz4C1 LYS 80 HB3 0.05 0.09 -0.03 -0.04 1.79 1.85 2nz4C1 LYS 80 HG2 0.02 0.03 -0.09 -0.04 1.46 1.38 2nz4C1 LYS 80 HG3 0.04 0.01 -0.42 -0.04 1.46 1.04 2nz4C1 LYS 80 HD2 0.02 -0.14 -0.10 -0.04 1.69 1.43 2nz4C1 LYS 80 HD3 0.04 -0.01 -0.46 -0.04 1.68 1.21 2nz4C1 LYS 80 HE2 0.02 -0.01 -0.17 -0.04 2.99 2.79 2nz4C1 LYS 80 HE3 0.02 0.08 -0.10 -0.04 2.99 2.96 2nz4C1 PRO 81 HA 0.07 0.14 0.14 -0.51 4.44 4.28 2nz4C1 PRO 81 HB2 0.03 0.01 -0.02 -0.04 2.28 2.26 2nz4C1 PRO 81 HB3 0.01 0.08 0.05 -0.04 2.02 2.12 2nz4C1 PRO 81 HG2 0.02 0.00 0.11 -0.04 2.03 2.12 2nz4C1 PRO 81 HG3 0.01 -0.00 0.07 -0.04 2.03 2.07 2nz4C1 PRO 81 HD2 0.03 0.08 0.19 -0.04 3.68 3.93 2nz4C1 PRO 81 HD3 0.01 0.10 0.12 -0.04 3.65 3.84 2nz4C1 MET 82 H 0.15 0.39 0.06 -0.55 8.47 8.52 2nz4C1 MET 82 HA 0.08 0.22 0.33 -0.75 4.52 4.39 2nz4C1 MET 82 HB2 0.12 -0.02 0.14 -0.04 2.15 2.35 2nz4C1 MET 82 HB3 0.07 -0.05 -0.06 -0.04 2.03 1.94 2nz4C1 MET 82 HG2 0.23 -0.00 0.02 -0.04 2.63 2.83 2nz4C1 MET 82 HG3 0.26 0.26 0.17 -0.04 2.56 3.21 2nz4C1 MET 82 HE3 0.07 -0.01 0.03 -0.04 2.10 2.15 2nz4C1 ARG 83 H -0.02 0.57 0.22 -0.55 8.46 8.68 2nz4C1 ARG 83 HA -0.01 0.11 0.86 -0.75 4.34 4.55 2nz4C1 ARG 83 HB2 -0.02 0.07 -0.01 -0.04 1.90 1.90 2nz4C1 ARG 83 HB3 -0.04 -0.10 0.03 -0.04 1.80 1.65 2nz4C1 ARG 83 HG2 0.01 -0.06 -0.04 -0.04 1.67 1.54 2nz4C1 ARG 83 HG3 -0.00 0.03 0.02 -0.04 1.67 1.68 2nz4C1 ARG 83 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 2nz4C1 ARG 83 HD3 0.01 0.12 -0.09 -0.04 3.22 3.22 2nz4C1 ILE 84 H -0.04 0.23 0.11 -0.55 8.25 8.00 2nz4C1 ILE 84 HA -0.12 0.28 0.99 -0.75 4.18 4.59 2nz4C1 ILE 84 HB -0.08 0.05 0.08 -0.04 1.89 1.90 2nz4C1 ILE 84 HG12 -0.02 -0.02 -0.29 -0.04 1.49 1.12 2nz4C1 ILE 84 HG13 0.01 -0.01 -0.28 -0.04 1.21 0.88 2nz4C1 ILE 84 HG23 -0.12 -0.01 -0.18 -0.04 0.93 0.58 2nz4C1 ILE 84 HD13 0.15 0.01 -0.24 -0.04 0.88 0.76 2nz4C1 GLN 85 H -0.03 0.60 0.23 -0.55 8.47 8.73 2nz4C1 GLN 85 HA -0.12 0.16 0.67 -0.75 4.36 4.32 2nz4C1 GLN 85 HB2 0.13 0.04 -0.04 -0.04 2.15 2.24 2nz4C1 GLN 85 HB3 0.04 -0.04 0.16 -0.04 2.02 2.14 2nz4C1 GLN 85 HG2 0.03 0.04 -0.13 -0.04 2.40 2.30 2nz4C1 GLN 85 HG3 0.09 0.01 -0.24 -0.04 2.39 2.21 2nz4C1 GLN 85 HE21 0.11 -0.03 -0.05 -0.04 6.97 6.96 2nz4C1 GLN 85 HE22 0.15 0.01 -0.10 -0.04 7.69 7.71 2nz4C1 TYR 86 H 0.01 0.15 0.12 -0.55 8.29 8.02 2nz4C1 TYR 86 HA 0.04 0.11 0.83 -0.75 4.56 4.78 2nz4C1 TYR 86 HB2 0.02 0.02 0.08 -0.04 3.06 3.13 2nz4C1 TYR 86 HB3 0.02 0.09 -0.01 -0.04 2.98 3.05 2nz4C1 TYR 86 HD2 -0.00 0.08 0.04 -0.04 7.15 7.23 2nz4C1 TYR 86 HE2 -0.04 0.03 -0.10 -0.04 6.85 6.69 2nz4C1 ALA 87 H 0.23 0.45 0.18 -0.55 8.40 8.71 2nz4C1 ALA 87 HA 0.14 0.01 0.41 -0.75 4.34 4.16 2nz4C1 ALA 87 HB3 0.23 -0.02 -0.05 -0.04 1.41 1.53 2nz4C1 LYS 88 H 0.03 0.07 0.13 -0.55 8.42 8.09 2nz4C1 LYS 88 HA 0.03 0.11 0.31 -0.75 4.32 4.02 2nz4C1 THR 89 H 0.05 0.07 -0.08 -0.55 8.28 7.77 2nz4C1 THR 89 HA 0.03 0.24 0.66 -0.75 4.39 4.56 2nz4C1 THR 89 HB 0.01 -0.05 0.11 -0.04 4.32 4.36 2nz4C1 THR 89 HG23 0.01 0.01 -0.17 -0.04 1.22 1.02 2nz4C1 ASP 90 H 0.03 0.15 0.07 -0.55 8.40 8.10 2nz4C1 ASP 90 HA 0.08 -0.02 0.43 -0.75 4.63 4.36 2nz4C1 ASP 90 HB2 0.02 0.01 0.04 -0.04 2.71 2.75 2nz4C1 ASP 90 HB3 0.02 0.05 -0.03 -0.04 2.70 2.70 2nz4C1 SER 91 H 0.05 0.08 0.17 -0.55 8.46 8.22 2nz4C1 SER 91 HA -0.05 0.15 0.65 -0.75 4.49 4.48 2nz4C1 SER 91 HB2 -0.00 -0.06 0.08 -0.04 3.95 3.93 2nz4C1 SER 91 HB3 -0.05 0.02 0.06 -0.04 3.93 3.92 2nz4C1 ASP 92 H -0.05 0.21 0.12 -0.55 8.40 8.13 2nz4C1 ASP 92 HA -0.02 0.09 0.19 -0.75 4.63 4.13 2nz4C1 ASP 92 HB2 -0.03 0.05 0.07 -0.04 2.71 2.77 2nz4C1 ASP 92 HB3 -0.03 0.07 0.08 -0.04 2.70 2.78 2nz4C1 ILE 93 H -0.04 0.03 -0.42 -0.55 8.25 7.27 2nz4C1 ILE 93 HA -0.03 0.14 0.57 -0.75 4.18 4.10 2nz4C1 ILE 93 HB -0.03 -0.02 0.01 -0.04 1.89 1.81 2nz4C1 ILE 93 HG12 -0.02 0.04 -0.04 -0.04 1.49 1.42 2nz4C1 ILE 93 HG13 -0.02 0.02 0.08 -0.04 1.21 1.24 2nz4C1 ILE 93 HG23 -0.02 -0.01 -0.19 -0.04 0.93 0.67 2nz4C1 ILE 93 HD13 -0.02 0.01 -0.04 -0.04 0.88 0.79 2nz4C1 ILE 94 H -0.04 0.43 -0.18 -0.55 8.25 7.91 2nz4C1 ILE 94 HA -0.11 0.16 0.71 -0.75 4.18 4.19 2nz4C1 ILE 94 HB -0.04 0.07 0.14 -0.04 1.89 2.01 2nz4C1 ILE 94 HG12 -0.04 -0.11 -0.07 -0.04 1.49 1.23 2nz4C1 ILE 94 HG13 -0.03 -0.12 0.01 -0.04 1.21 1.04 2nz4C1 ILE 94 HG23 -0.26 0.00 -0.11 -0.04 0.93 0.53 2nz4C1 ILE 94 HD13 -0.26 0.06 -0.02 -0.04 0.88 0.61 2nz4C1 ALA 95 H -0.03 0.14 -0.11 -0.55 8.40 7.85 2nz4C1 ALA 95 HA -0.02 0.11 0.36 -0.75 4.34 4.03 2nz4C1 ALA 95 HB3 -0.01 -0.01 0.00 -0.04 1.41 1.35 2nz4C1 LYS 96 H -0.03 0.19 -0.36 -0.55 8.42 7.66 2nz4C1 LYS 96 HA -0.02 0.02 0.36 -0.75 4.32 3.93 2nz4C1 MET 97 H -0.03 0.13 -0.30 -0.55 8.47 7.72 2nz4C1 MET 97 HA -0.02 0.08 0.30 -0.75 4.52 4.13 2nz4C1 MET 97 HB2 -0.02 -0.02 0.06 -0.04 2.15 2.13 2nz4C1 MET 97 HB3 -0.02 -0.02 0.05 -0.04 2.03 1.99 2nz4C1 MET 97 HG2 -0.06 0.04 0.03 -0.04 2.63 2.61 2nz4C1 MET 97 HG3 -0.06 0.06 0.05 -0.04 2.56 2.57 2nz4C1 MET 97 HE3 -0.03 0.02 0.05 -0.04 2.10 2.10