============================================================================= 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 9 0.900 6.400 32.114 0.423 -99.200 -91.000 HIS 11 0.900 0.750 32.788 -7.193 -99.200 -91.000 HIS 25 0.900 -16.563 43.888 -5.400 -99.200 -91.000 TYR 41 0.840 -4.331 22.293 -2.377 -99.200 -91.000 PHE 42 1.000 -10.290 25.709 3.297 -99.200 -91.000 PHE 77 1.000 -6.966 24.305 -6.034 -99.200 -91.000 PHE 78 1.000 -9.463 31.454 -2.457 -99.200 -91.000 TYR 80 0.840 -6.492 26.295 -12.039 -99.200 -91.000 TYR 89 0.840 -21.528 27.184 -13.759 -99.200 -91.000 TRP 95 1.040 -31.224 31.094 -22.011 -99.200 -91.000 TRP6 95 1.020 -31.318 29.620 -20.170 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nz7B1 MET 9 HA -0.00 -0.03 0.15 -0.75 4.52 3.88 2nz7B1 MET 9 HB2 -0.00 -0.00 0.03 -0.04 2.15 2.14 2nz7B1 MET 9 HB3 -0.00 -0.05 0.04 -0.04 2.03 1.98 2nz7B1 MET 9 HG2 -0.00 -0.02 -0.11 -0.04 2.63 2.46 2nz7B1 MET 9 HG3 -0.00 -0.00 -0.42 -0.04 2.56 2.09 2nz7B1 MET 9 HE3 -0.00 -0.00 -0.02 -0.04 2.10 2.03 2nz7B1 GLU 10 H -0.00 0.07 0.06 -0.55 8.60 8.19 2nz7B1 GLU 10 HA -0.01 0.01 0.55 -0.75 4.29 4.09 2nz7B1 GLU 10 HB2 -0.00 -0.01 0.09 -0.04 2.09 2.12 2nz7B1 GLU 10 HB3 -0.00 -0.01 0.06 -0.04 1.99 2.00 2nz7B1 GLU 10 HG2 -0.01 0.00 -0.52 -0.04 2.34 1.78 2nz7B1 GLU 10 HG3 -0.01 -0.00 -0.02 -0.04 2.34 2.28 2nz7B1 ILE 11 H -0.01 0.14 0.13 -0.55 8.25 7.96 2nz7B1 ILE 11 HA -0.01 0.15 0.75 -0.75 4.18 4.31 2nz7B1 ILE 11 HB -0.01 -0.04 0.15 -0.04 1.89 1.95 2nz7B1 ILE 11 HG12 -0.01 0.01 -0.05 -0.04 1.49 1.39 2nz7B1 ILE 11 HG13 -0.01 0.17 -0.15 -0.04 1.21 1.17 2nz7B1 ILE 11 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.71 2nz7B1 ILE 11 HD13 -0.01 -0.02 0.00 -0.04 0.88 0.81 2nz7B1 ILE 12 H -0.02 0.23 -0.00 -0.55 8.25 7.91 2nz7B1 ILE 12 HA -0.01 0.16 0.56 -0.75 4.18 4.12 2nz7B1 ILE 12 HB -0.02 0.01 0.11 -0.04 1.89 1.95 2nz7B1 ILE 12 HG12 -0.01 0.01 -0.08 -0.04 1.49 1.37 2nz7B1 ILE 12 HG13 -0.01 0.10 -0.11 -0.04 1.21 1.15 2nz7B1 ILE 12 HG23 -0.01 -0.05 -0.07 -0.04 0.93 0.76 2nz7B1 ILE 12 HD13 -0.00 0.01 -0.01 -0.04 0.88 0.83 2nz7B1 PRO 13 HA -0.05 0.08 0.40 -0.51 4.44 4.36 2nz7B1 PRO 13 HB2 -0.02 0.01 0.08 -0.04 2.28 2.31 2nz7B1 PRO 13 HB3 -0.02 0.04 0.11 -0.04 2.02 2.10 2nz7B1 PRO 13 HG2 -0.01 0.03 0.11 -0.04 2.03 2.12 2nz7B1 PRO 13 HG3 -0.02 0.09 0.11 -0.04 2.03 2.17 2nz7B1 PRO 13 HD2 -0.01 0.04 0.22 -0.04 3.68 3.89 2nz7B1 PRO 13 HD3 -0.01 0.30 0.37 -0.04 3.65 4.27 2nz7B1 SER 14 H -0.02 0.11 -0.18 -0.55 8.46 7.82 2nz7B1 SER 14 HA -0.02 0.13 0.40 -0.75 4.49 4.25 2nz7B1 SER 14 HB2 0.03 0.02 0.12 -0.04 3.95 4.09 2nz7B1 SER 14 HB3 0.01 -0.02 0.09 -0.04 3.93 3.97 2nz7B1 GLU 15 H -0.08 0.36 -0.55 -0.55 8.60 7.78 2nz7B1 GLU 15 HA -0.06 0.12 0.76 -0.75 4.29 4.36 2nz7B1 GLU 15 HB2 -0.05 0.13 0.04 -0.04 2.09 2.17 2nz7B1 GLU 15 HB3 -0.03 -0.02 0.11 -0.04 1.99 2.01 2nz7B1 GLU 15 HG2 0.02 0.03 -0.03 -0.04 2.34 2.32 2nz7B1 GLU 15 HG3 -0.01 -0.10 -0.11 -0.04 2.34 2.08 2nz7B1 SER 16 H -0.23 0.44 -0.07 -0.55 8.46 8.05 2nz7B1 SER 16 HA -0.20 0.11 0.83 -0.75 4.49 4.48 2nz7B1 SER 16 HB2 -0.11 0.08 0.11 -0.04 3.95 3.99 2nz7B1 SER 16 HB3 -0.09 -0.07 -0.03 -0.04 3.93 3.71 2nz7B1 HIS 17 H -0.05 0.20 0.04 -0.55 8.41 8.05 2nz7B1 HIS 17 HA 0.02 0.28 0.90 -0.75 4.63 5.08 2nz7B1 HIS 17 HB2 0.03 -0.03 0.12 -0.04 3.26 3.34 2nz7B1 HIS 17 HB3 0.05 -0.13 0.06 -0.04 3.20 3.14 2nz7B1 HIS 17 HD2 0.02 0.04 -0.09 -0.04 6.97 6.89 2nz7B1 HIS 17 HE1 0.02 0.12 0.02 -0.04 7.75 7.86 2nz7B1 PRO 18 HA -0.04 0.09 0.22 -0.51 4.44 4.21 2nz7B1 PRO 18 HB2 -0.27 0.06 -0.02 -0.04 2.28 2.01 2nz7B1 PRO 18 HB3 -0.08 0.08 0.07 -0.04 2.02 2.05 2nz7B1 PRO 18 HG2 -0.07 -0.01 0.09 -0.04 2.03 2.00 2nz7B1 PRO 18 HG3 -0.03 0.11 0.07 -0.04 2.03 2.15 2nz7B1 PRO 18 HD2 0.14 0.09 0.24 -0.04 3.68 4.11 2nz7B1 PRO 18 HD3 0.02 0.27 0.13 -0.04 3.65 4.04 2nz7B1 HIS 19 H 0.11 0.13 -0.15 -0.55 8.41 7.95 2nz7B1 HIS 19 HA 0.05 0.15 0.55 -0.75 4.63 4.63 2nz7B1 HIS 19 HB2 0.05 0.03 -0.00 -0.04 3.26 3.29 2nz7B1 HIS 19 HB3 0.06 0.09 -0.22 -0.04 3.20 3.08 2nz7B1 HIS 19 HD2 0.04 0.04 -0.01 -0.04 6.97 6.99 2nz7B1 HIS 19 HE1 0.03 0.04 -0.01 -0.04 7.75 7.76 2nz7B1 ILE 20 H 0.14 0.07 -0.17 -0.55 8.25 7.74 2nz7B1 ILE 20 HA 0.07 0.09 0.59 -0.75 4.18 4.18 2nz7B1 ILE 20 HB 0.11 0.09 0.09 -0.04 1.89 2.14 2nz7B1 ILE 20 HG12 0.05 0.08 -0.11 -0.04 1.49 1.46 2nz7B1 ILE 20 HG13 0.11 -0.16 -0.03 -0.04 1.21 1.09 2nz7B1 ILE 20 HG23 0.05 0.01 -0.04 -0.04 0.93 0.91 2nz7B1 ILE 20 HD13 0.05 0.01 0.00 -0.04 0.88 0.90 2nz7B1 GLN 21 H 0.05 0.43 -0.15 -0.55 8.47 8.25 2nz7B1 GLN 21 HA 0.02 0.04 0.35 -0.75 4.36 4.02 2nz7B1 GLN 21 HB2 -0.01 0.09 0.08 -0.04 2.15 2.27 2nz7B1 GLN 21 HB3 0.00 0.00 -0.03 -0.04 2.02 1.95 2nz7B1 GLN 21 HG2 0.01 0.02 0.01 -0.04 2.40 2.39 2nz7B1 GLN 21 HG3 0.02 0.07 0.04 -0.04 2.39 2.48 2nz7B1 GLN 21 HE21 -0.03 0.03 -0.06 -0.04 6.97 6.86 2nz7B1 GLN 21 HE22 -0.02 0.04 -0.02 -0.04 7.69 7.65 2nz7B1 LEU 22 H 0.01 0.48 -0.15 -0.55 8.37 8.17 2nz7B1 LEU 22 HA 0.02 0.03 0.46 -0.75 4.35 4.11 2nz7B1 LEU 22 HB2 0.06 0.07 0.14 -0.04 1.64 1.87 2nz7B1 LEU 22 HB3 0.05 -0.01 -0.07 -0.04 1.64 1.57 2nz7B1 LEU 22 HG -0.05 0.09 0.07 -0.04 1.64 1.71 2nz7B1 LEU 22 HD13 -0.05 -0.03 -0.05 -0.04 0.93 0.77 2nz7B1 LEU 22 HD23 0.00 -0.01 0.00 -0.04 0.89 0.84 2nz7B1 LEU 23 H 0.07 0.41 -0.25 -0.55 8.37 8.05 2nz7B1 LEU 23 HA 0.08 0.03 0.46 -0.75 4.35 4.17 2nz7B1 LEU 23 HB2 0.04 0.11 0.17 -0.04 1.64 1.92 2nz7B1 LEU 23 HB3 0.03 -0.04 0.01 -0.04 1.64 1.59 2nz7B1 LEU 23 HG 0.13 0.20 0.09 -0.04 1.64 2.01 2nz7B1 LEU 23 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.90 2nz7B1 LEU 23 HD23 0.24 -0.02 -0.06 -0.04 0.89 1.01 2nz7B1 LYS 24 H 0.03 0.54 -0.10 -0.55 8.42 8.34 2nz7B1 LYS 24 HA 0.02 -0.00 0.31 -0.75 4.32 3.90 2nz7B1 LYS 24 HB2 0.02 0.05 0.13 -0.04 1.87 2.03 2nz7B1 LYS 24 HB3 0.02 -0.04 0.05 -0.04 1.79 1.78 2nz7B1 LYS 24 HG2 0.02 -0.04 0.00 -0.04 1.46 1.40 2nz7B1 LYS 24 HG3 0.03 0.24 0.08 -0.04 1.46 1.76 2nz7B1 LYS 24 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.61 2nz7B1 LYS 24 HD3 0.02 -0.03 -0.08 -0.04 1.68 1.55 2nz7B1 LYS 24 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 2nz7B1 LYS 24 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.95 2nz7B1 SER 25 H 0.02 0.64 -0.16 -0.55 8.46 8.42 2nz7B1 SER 25 HA 0.02 0.01 0.39 -0.75 4.49 4.15 2nz7B1 SER 25 HB2 0.02 0.10 0.08 -0.04 3.95 4.10 2nz7B1 SER 25 HB3 0.01 -0.07 0.09 -0.04 3.93 3.93 2nz7B1 ASN 26 H 0.04 0.44 -0.72 -0.55 8.53 7.74 2nz7B1 ASN 26 HA 0.04 0.08 0.81 -0.75 4.76 4.93 2nz7B1 ASN 26 HB2 0.05 0.22 0.09 -0.04 2.88 3.20 2nz7B1 ASN 26 HB3 0.05 -0.14 0.14 -0.04 2.79 2.80 2nz7B1 ASN 26 HD21 0.02 -0.07 -0.09 -0.04 7.03 6.85 2nz7B1 ASN 26 HD22 0.03 0.59 0.03 -0.04 7.74 8.35 2nz7B1 ARG 27 H 0.03 0.43 -0.10 -0.55 8.46 8.27 2nz7B1 ARG 27 HA 0.04 0.06 0.38 -0.75 4.34 4.06 2nz7B1 ARG 27 HB2 0.02 0.16 0.18 -0.04 1.90 2.22 2nz7B1 ARG 27 HB3 0.02 -0.06 0.14 -0.04 1.80 1.87 2nz7B1 ARG 27 HG2 0.01 0.03 -0.00 -0.04 1.67 1.67 2nz7B1 ARG 27 HG3 0.02 -0.04 -0.17 -0.04 1.67 1.44 2nz7B1 ARG 27 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 2nz7B1 ARG 27 HD3 0.02 -0.07 0.02 -0.04 3.22 3.15 2nz7B1 GLU 28 H 0.03 0.17 -0.10 -0.55 8.60 8.16 2nz7B1 GLU 28 HA 0.02 0.07 0.34 -0.75 4.29 3.96 2nz7B1 GLU 28 HB2 0.03 0.03 0.03 -0.04 2.09 2.13 2nz7B1 GLU 28 HB3 0.01 0.03 0.01 -0.04 1.99 2.01 2nz7B1 GLU 28 HG2 0.02 -0.01 0.03 -0.04 2.34 2.33 2nz7B1 GLU 28 HG3 0.01 0.04 0.00 -0.04 2.34 2.36 2nz7B1 LEU 29 H 0.06 0.08 -0.25 -0.55 8.37 7.71 2nz7B1 LEU 29 HA 0.18 0.07 0.47 -0.75 4.35 4.31 2nz7B1 LEU 29 HB2 0.07 -0.02 0.09 -0.04 1.64 1.74 2nz7B1 LEU 29 HB3 0.07 0.10 0.12 -0.04 1.64 1.88 2nz7B1 LEU 29 HG 0.11 0.00 -0.21 -0.04 1.64 1.50 2nz7B1 LEU 29 HD13 0.03 -0.00 -0.00 -0.04 0.93 0.91 2nz7B1 LEU 29 HD23 0.03 0.01 -0.05 -0.04 0.89 0.83 2nz7B1 LEU 30 H 0.08 0.68 -0.13 -0.55 8.37 8.45 2nz7B1 LEU 30 HA 0.10 0.03 0.31 -0.75 4.35 4.04 2nz7B1 LEU 30 HB2 0.08 0.12 0.12 -0.04 1.64 1.93 2nz7B1 LEU 30 HB3 0.13 -0.08 -0.01 -0.04 1.64 1.64 2nz7B1 LEU 30 HG 0.08 0.10 0.04 -0.04 1.64 1.83 2nz7B1 LEU 30 HD13 0.14 -0.01 -0.08 -0.04 0.93 0.95 2nz7B1 LEU 30 HD23 0.09 -0.02 -0.06 -0.04 0.89 0.86 2nz7B1 VAL 31 H 0.05 0.63 0.01 -0.55 8.24 8.37 2nz7B1 VAL 31 HA 0.04 -0.02 0.36 -0.75 4.13 3.75 2nz7B1 VAL 31 HB 0.02 0.04 0.14 -0.04 2.12 2.27 2nz7B1 VAL 31 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.84 2nz7B1 VAL 31 HG23 0.03 0.01 0.00 -0.04 0.95 0.95 2nz7B1 THR 32 H -0.01 0.52 -0.30 -0.55 8.28 7.94 2nz7B1 THR 32 HA -0.09 0.07 0.57 -0.75 4.39 4.19 2nz7B1 THR 32 HB -0.24 -0.06 0.11 -0.04 4.32 4.09 2nz7B1 THR 32 HG23 -0.05 -0.01 0.01 -0.04 1.22 1.14 2nz7B1 HIS 33 H 0.05 0.27 -0.38 -0.55 8.41 7.80 2nz7B1 HIS 33 HA 0.01 0.21 1.00 -0.75 4.63 5.09 2nz7B1 HIS 33 HB2 0.02 0.26 0.07 -0.04 3.26 3.57 2nz7B1 HIS 33 HB3 0.01 -0.09 0.11 -0.04 3.20 3.18 2nz7B1 HIS 33 HD2 0.01 -0.02 0.03 -0.04 6.97 6.94 2nz7B1 HIS 33 HE1 0.01 -0.05 -0.03 -0.04 7.75 7.63 2nz7B1 ILE 34 H 0.06 0.37 -0.03 -0.55 8.25 8.10 2nz7B1 ILE 34 HA 0.05 0.05 0.78 -0.75 4.18 4.31 2nz7B1 ILE 34 HB 0.07 0.13 0.14 -0.04 1.89 2.18 2nz7B1 ILE 34 HG12 0.04 -0.01 0.00 -0.04 1.49 1.48 2nz7B1 ILE 34 HG13 0.08 0.08 -0.00 -0.04 1.21 1.33 2nz7B1 ILE 34 HG23 0.06 -0.05 -0.15 -0.04 0.93 0.75 2nz7B1 ILE 34 HD13 0.13 -0.03 -0.04 -0.04 0.88 0.90 2nz7B1 ARG 35 H 0.03 0.16 0.09 -0.55 8.46 8.19 2nz7B1 ARG 35 HA 0.02 0.25 0.83 -0.75 4.34 4.69 2nz7B1 ARG 35 HB2 0.02 0.01 0.03 -0.04 1.90 1.92 2nz7B1 ARG 35 HB3 0.01 -0.02 0.11 -0.04 1.80 1.87 2nz7B1 ARG 35 HG2 0.02 0.07 -0.24 -0.04 1.67 1.48 2nz7B1 ARG 35 HG3 0.04 0.09 -0.25 -0.04 1.67 1.51 2nz7B1 ARG 35 HD2 0.01 -0.04 0.01 -0.04 3.22 3.15 2nz7B1 ARG 35 HD3 0.01 0.02 -0.03 -0.04 3.22 3.18 2nz7B1 ASN 36 H 0.03 0.17 -0.09 -0.55 8.53 8.09 2nz7B1 ASN 36 HA 0.02 0.13 0.61 -0.75 4.76 4.76 2nz7B1 ASN 36 HB2 0.01 0.19 0.02 -0.04 2.88 3.06 2nz7B1 ASN 36 HB3 0.02 0.01 0.04 -0.04 2.79 2.82 2nz7B1 ASN 36 HD21 0.01 -0.02 0.02 -0.04 7.03 7.00 2nz7B1 ASN 36 HD22 0.01 0.13 0.03 -0.04 7.74 7.87 2nz7B1 THR 37 H 0.04 0.23 0.10 -0.55 8.28 8.10 2nz7B1 THR 37 HA 0.06 0.19 0.76 -0.75 4.39 4.65 2nz7B1 THR 37 HB 0.08 0.00 0.02 -0.04 4.32 4.39 2nz7B1 THR 37 HG23 0.07 0.02 -0.15 -0.04 1.22 1.11 2nz7B1 GLN 38 H 0.03 0.08 -0.01 -0.55 8.47 8.02 2nz7B1 GLN 38 HA 0.05 0.12 0.41 -0.75 4.36 4.18 2nz7B1 GLN 38 HB2 0.03 0.06 0.11 -0.04 2.15 2.31 2nz7B1 GLN 38 HB3 0.03 -0.00 0.07 -0.04 2.02 2.07 2nz7B1 GLN 38 HG2 0.02 0.06 -0.04 -0.04 2.40 2.40 2nz7B1 GLN 38 HG3 0.03 -0.03 -0.19 -0.04 2.39 2.17 2nz7B1 GLN 38 HE21 0.05 0.06 -0.01 -0.04 6.97 7.03 2nz7B1 GLN 38 HE22 0.05 -0.11 0.06 -0.04 7.69 7.65 2nz7B1 CYS 39 H 0.03 0.15 -0.15 -0.55 8.50 7.98 2nz7B1 CYS 39 HA 0.03 0.10 0.44 -0.75 4.58 4.39 2nz7B1 CYS 39 HB2 0.04 0.01 0.05 -0.04 2.97 3.02 2nz7B1 CYS 39 HB3 0.02 0.06 -0.04 -0.04 2.97 2.98 2nz7B1 LEU 40 H 0.03 0.13 -0.53 -0.55 8.37 7.45 2nz7B1 LEU 40 HA -0.01 0.09 0.43 -0.75 4.35 4.11 2nz7B1 LEU 40 HB2 0.07 0.16 0.14 -0.04 1.64 1.97 2nz7B1 LEU 40 HB3 0.13 -0.01 -0.06 -0.04 1.64 1.66 2nz7B1 LEU 40 HG 0.01 0.03 0.03 -0.04 1.64 1.66 2nz7B1 LEU 40 HD13 0.22 -0.00 -0.01 -0.04 0.93 1.11 2nz7B1 LEU 40 HD23 -0.21 0.00 -0.07 -0.04 0.89 0.57 2nz7B1 VAL 41 H 0.04 0.60 0.04 -0.55 8.24 8.37 2nz7B1 VAL 41 HA -0.11 0.00 0.35 -0.75 4.13 3.62 2nz7B1 VAL 41 HB 0.08 0.09 0.15 -0.04 2.12 2.40 2nz7B1 VAL 41 HG13 0.19 -0.01 -0.09 -0.04 0.97 1.03 2nz7B1 VAL 41 HG23 0.14 0.05 0.01 -0.04 0.95 1.11 2nz7B1 ASP 42 H 0.04 0.51 -0.24 -0.55 8.40 8.17 2nz7B1 ASP 42 HA 0.06 -0.00 0.21 -0.75 4.63 4.14 2nz7B1 ASP 42 HB2 0.04 0.05 0.09 -0.04 2.71 2.85 2nz7B1 ASP 42 HB3 0.04 -0.01 0.01 -0.04 2.70 2.69 2nz7B1 ASN 43 H 0.04 0.38 -0.35 -0.55 8.53 8.05 2nz7B1 ASN 43 HA 0.08 0.04 0.59 -0.75 4.76 4.72 2nz7B1 ASN 43 HB2 0.06 0.28 0.19 -0.04 2.88 3.37 2nz7B1 ASN 43 HB3 0.16 -0.00 -0.03 -0.04 2.79 2.88 2nz7B1 ASN 43 HD21 0.07 -0.01 -0.01 -0.04 7.03 7.03 2nz7B1 ASN 43 HD22 0.05 0.03 0.01 -0.04 7.74 7.79 2nz7B1 LEU 44 H 0.02 0.63 -0.05 -0.55 8.37 8.42 2nz7B1 LEU 44 HA 0.16 0.04 0.54 -0.75 4.35 4.35 2nz7B1 LEU 44 HB2 -0.48 0.09 0.12 -0.04 1.64 1.33 2nz7B1 LEU 44 HB3 -0.47 -0.10 -0.07 -0.04 1.64 0.95 2nz7B1 LEU 44 HG 0.04 0.10 0.02 -0.04 1.64 1.76 2nz7B1 LEU 44 HD13 -0.67 -0.02 -0.14 -0.04 0.93 0.06 2nz7B1 LEU 44 HD23 0.25 -0.01 -0.06 -0.04 0.89 1.03 2nz7B1 LEU 45 H 0.07 0.68 -0.10 -0.55 8.37 8.47 2nz7B1 LEU 45 HA 0.12 0.16 0.54 -0.75 4.35 4.42 2nz7B1 LEU 45 HB2 0.07 0.13 0.14 -0.04 1.64 1.94 2nz7B1 LEU 45 HB3 0.06 -0.03 -0.08 -0.04 1.64 1.55 2nz7B1 LEU 45 HG 0.17 0.13 -0.03 -0.04 1.64 1.86 2nz7B1 LEU 45 HD13 0.08 -0.02 -0.10 -0.04 0.93 0.85 2nz7B1 LEU 45 HD23 0.15 -0.03 -0.31 -0.04 0.89 0.65 2nz7B1 LYS 46 H 0.04 0.63 0.05 -0.55 8.42 8.59 2nz7B1 LYS 46 HA 0.00 -0.01 0.40 -0.75 4.32 3.96 2nz7B1 LYS 46 HB2 0.03 0.03 0.16 -0.04 1.87 2.05 2nz7B1 LYS 46 HB3 0.04 0.06 0.11 -0.04 1.79 1.95 2nz7B1 LYS 46 HG2 -0.00 0.02 -0.04 -0.04 1.46 1.39 2nz7B1 LYS 46 HG3 0.01 -0.04 0.08 -0.04 1.46 1.47 2nz7B1 LYS 46 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.66 2nz7B1 LYS 46 HD3 0.04 0.01 -0.03 -0.04 1.68 1.65 2nz7B1 LYS 46 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.95 2nz7B1 LYS 46 HE3 0.01 0.00 -0.01 -0.04 2.99 2.96 2nz7B1 ASN 47 H -0.03 0.27 -0.65 -0.55 8.53 7.57 2nz7B1 ASN 47 HA -0.18 0.14 0.72 -0.75 4.76 4.68 2nz7B1 ASN 47 HB2 -0.20 0.13 0.11 -0.04 2.88 2.89 2nz7B1 ASN 47 HB3 -0.62 -0.06 0.13 -0.04 2.79 2.19 2nz7B1 ASN 47 HD21 0.03 -0.04 -0.02 -0.04 7.03 6.97 2nz7B1 ASN 47 HD22 -0.24 -0.02 0.03 -0.04 7.74 7.47 2nz7B1 ASP 48 H -0.08 0.62 -0.30 -0.55 8.40 8.09 2nz7B1 ASP 48 HA -0.04 0.12 0.38 -0.75 4.63 4.33 2nz7B1 ASP 48 HB2 -0.21 0.07 -0.02 -0.04 2.71 2.51 2nz7B1 ASP 48 HB3 -0.09 -0.09 0.15 -0.04 2.70 2.64 2nz7B1 TYR 49 H -0.03 0.43 -0.16 -0.55 8.29 7.97 2nz7B1 TYR 49 HA 0.03 0.17 0.87 -0.75 4.56 4.88 2nz7B1 TYR 49 HB2 -0.00 -0.01 0.06 -0.04 3.06 3.06 2nz7B1 TYR 49 HB3 0.12 -0.08 0.01 -0.04 2.98 2.99 2nz7B1 TYR 49 HD2 -0.35 -0.01 0.02 -0.04 7.15 6.78 2nz7B1 TYR 49 HE2 -0.76 -0.04 -0.03 -0.04 6.85 5.98 2nz7B1 PHE 50 H 0.29 0.45 -0.10 -0.55 8.34 8.42 2nz7B1 PHE 50 HA 0.06 0.11 0.71 -0.75 4.62 4.74 2nz7B1 PHE 50 HB2 0.09 -0.08 -0.35 -0.04 3.15 2.76 2nz7B1 PHE 50 HB3 0.05 0.02 -0.14 -0.04 3.06 2.95 2nz7B1 PHE 50 HD2 0.08 0.05 -0.31 -0.04 7.28 7.06 2nz7B1 PHE 50 HE2 0.03 0.02 -0.12 -0.04 7.38 7.26 2nz7B1 PHE 50 HZ -0.02 0.05 0.03 -0.04 7.32 7.34 2nz7B1 SER 51 H -0.03 0.09 0.08 -0.55 8.46 8.05 2nz7B1 SER 51 HA 0.04 0.28 0.77 -0.75 4.49 4.82 2nz7B1 SER 51 HB2 -0.01 -0.01 0.14 -0.04 3.95 4.03 2nz7B1 SER 51 HB3 -0.01 0.18 0.05 -0.04 3.93 4.12 2nz7B1 ALA 52 H 0.02 0.25 0.12 -0.55 8.40 8.25 2nz7B1 ALA 52 HA 0.04 0.10 0.45 -0.75 4.34 4.17 2nz7B1 ALA 52 HB3 0.01 0.04 0.09 -0.04 1.41 1.50 2nz7B1 GLU 53 H -0.01 0.09 -0.18 -0.55 8.60 7.95 2nz7B1 GLU 53 HA -0.02 0.11 0.42 -0.75 4.29 4.05 2nz7B1 GLU 53 HB2 -0.02 0.05 0.06 -0.04 2.09 2.13 2nz7B1 GLU 53 HB3 -0.04 -0.05 0.04 -0.04 1.99 1.90 2nz7B1 GLU 53 HG2 -0.06 0.02 -0.32 -0.04 2.34 1.94 2nz7B1 GLU 53 HG3 -0.03 0.01 -0.03 -0.04 2.34 2.25 2nz7B1 ASP 54 H -0.09 0.01 -0.19 -0.55 8.40 7.58 2nz7B1 ASP 54 HA -0.22 0.08 0.50 -0.75 4.63 4.23 2nz7B1 ASP 54 HB2 -0.27 0.12 0.17 -0.04 2.71 2.69 2nz7B1 ASP 54 HB3 -1.14 0.05 0.01 -0.04 2.70 1.58 2nz7B1 ALA 55 H 0.03 0.52 -0.16 -0.55 8.40 8.25 2nz7B1 ALA 55 HA 0.16 0.01 0.37 -0.75 4.34 4.13 2nz7B1 ALA 55 HB3 0.12 0.03 0.04 -0.04 1.41 1.55 2nz7B1 GLU 56 H 0.01 0.42 -0.23 -0.55 8.60 8.26 2nz7B1 GLU 56 HA 0.02 0.04 0.50 -0.75 4.29 4.10 2nz7B1 GLU 56 HB2 -0.00 0.08 0.12 -0.04 2.09 2.24 2nz7B1 GLU 56 HB3 0.00 -0.02 0.02 -0.04 1.99 1.95 2nz7B1 GLU 56 HG2 0.02 -0.04 -0.01 -0.04 2.34 2.27 2nz7B1 GLU 56 HG3 0.01 0.39 0.08 -0.04 2.34 2.78 2nz7B1 ILE 57 H -0.02 0.53 -0.08 -0.55 8.25 8.13 2nz7B1 ILE 57 HA -0.01 0.04 0.48 -0.75 4.18 3.94 2nz7B1 ILE 57 HB -0.07 0.11 0.18 -0.04 1.89 2.07 2nz7B1 ILE 57 HG12 -0.03 -0.02 0.02 -0.04 1.49 1.41 2nz7B1 ILE 57 HG13 -0.03 0.02 0.04 -0.04 1.21 1.20 2nz7B1 ILE 57 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.70 2nz7B1 ILE 57 HD13 -0.07 -0.03 -0.09 -0.04 0.88 0.65 2nz7B1 VAL 58 H 0.02 0.45 -0.14 -0.55 8.24 8.02 2nz7B1 VAL 58 HA 0.04 0.03 0.44 -0.75 4.13 3.89 2nz7B1 VAL 58 HB 0.12 0.07 0.08 -0.04 2.12 2.35 2nz7B1 VAL 58 HG13 0.10 -0.01 -0.09 -0.04 0.97 0.93 2nz7B1 VAL 58 HG23 0.17 0.04 -0.04 -0.04 0.95 1.08 2nz7B1 CYS 59 H 0.04 0.43 -0.21 -0.55 8.50 8.22 2nz7B1 CYS 59 HA 0.04 -0.00 0.43 -0.75 4.58 4.29 2nz7B1 CYS 59 HB2 0.04 0.21 0.21 -0.04 2.97 3.39 2nz7B1 CYS 59 HB3 0.02 0.09 0.12 -0.04 2.97 3.17 2nz7B1 ALA 60 H 0.02 0.36 -0.36 -0.55 8.40 7.86 2nz7B1 ALA 60 HA 0.01 0.01 0.38 -0.75 4.34 3.99 2nz7B1 ALA 60 HB3 0.01 0.01 0.09 -0.04 1.41 1.47 2nz7B1 CYS 61 H 0.02 0.40 -0.64 -0.55 8.50 7.73 2nz7B1 CYS 61 HA 0.01 0.05 0.61 -0.75 4.58 4.50 2nz7B1 CYS 61 HB2 0.03 0.14 0.04 -0.04 2.97 3.14 2nz7B1 CYS 61 HB3 0.02 -0.20 -0.25 -0.04 2.97 2.49 2nz7B1 PRO 62 HA 0.01 0.12 0.28 -0.51 4.44 4.34 2nz7B1 PRO 62 HB2 0.01 -0.10 0.15 -0.04 2.28 2.30 2nz7B1 PRO 62 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 2nz7B1 PRO 62 HG2 0.01 -0.02 0.12 -0.04 2.03 2.10 2nz7B1 PRO 62 HG3 0.01 0.11 0.13 -0.04 2.03 2.23 2nz7B1 PRO 62 HD2 0.01 -0.03 0.18 -0.04 3.68 3.80 2nz7B1 PRO 62 HD3 0.01 0.29 0.35 -0.04 3.65 4.25 2nz7B1 THR 63 H 0.01 0.01 0.04 -0.55 8.28 7.79 2nz7B1 THR 63 HA 0.01 0.21 0.56 -0.75 4.39 4.41 2nz7B1 THR 63 HB 0.01 0.02 0.18 -0.04 4.32 4.49 2nz7B1 THR 63 HG23 0.00 0.03 0.01 -0.04 1.22 1.22 2nz7B1 GLN 64 H 0.01 0.18 0.18 -0.55 8.47 8.29 2nz7B1 GLN 64 HA 0.03 0.07 0.59 -0.75 4.36 4.30 2nz7B1 GLN 64 HB2 0.01 0.03 0.18 -0.04 2.15 2.33 2nz7B1 GLN 64 HB3 0.02 0.11 -0.03 -0.04 2.02 2.08 2nz7B1 GLN 64 HG2 0.01 0.01 0.09 -0.04 2.40 2.48 2nz7B1 GLN 64 HG3 0.02 0.14 -0.02 -0.04 2.39 2.49 2nz7B1 GLN 64 HE21 0.04 -0.43 0.06 -0.04 6.97 6.59 2nz7B1 GLN 64 HE22 0.03 0.11 -0.27 -0.04 7.69 7.52 2nz7B1 PRO 65 HA 0.02 0.18 0.50 -0.51 4.44 4.63 2nz7B1 PRO 65 HB2 0.00 -0.04 0.01 -0.04 2.28 2.21 2nz7B1 PRO 65 HB3 0.00 0.09 0.05 -0.04 2.02 2.12 2nz7B1 PRO 65 HG2 -0.00 0.04 0.08 -0.04 2.03 2.10 2nz7B1 PRO 65 HG3 -0.01 0.22 0.10 -0.04 2.03 2.30 2nz7B1 PRO 65 HD2 0.01 -0.05 0.13 -0.04 3.68 3.73 2nz7B1 PRO 65 HD3 0.01 0.15 0.20 -0.04 3.65 3.97 2nz7B1 ASP 66 H 0.01 0.07 -0.31 -0.55 8.40 7.63 2nz7B1 ASP 66 HA 0.01 0.06 0.47 -0.75 4.63 4.41 2nz7B1 ASP 66 HB2 0.01 -0.05 0.04 -0.04 2.71 2.67 2nz7B1 ASP 66 HB3 0.01 0.07 -0.05 -0.04 2.70 2.69 2nz7B1 LYS 67 H 0.03 0.50 -0.28 -0.55 8.42 8.11 2nz7B1 LYS 67 HA 0.04 0.06 0.51 -0.75 4.32 4.18 2nz7B1 LYS 67 HB2 0.05 0.06 0.15 -0.04 1.87 2.08 2nz7B1 LYS 67 HB3 0.06 -0.14 -0.02 -0.04 1.79 1.65 2nz7B1 LYS 67 HG2 0.05 0.23 0.06 -0.04 1.46 1.76 2nz7B1 LYS 67 HG3 0.03 0.10 -0.05 -0.04 1.46 1.50 2nz7B1 LYS 67 HD2 0.03 -0.09 -0.05 -0.04 1.69 1.55 2nz7B1 LYS 67 HD3 0.04 -0.23 -0.04 -0.04 1.68 1.42 2nz7B1 LYS 67 HE2 0.03 -0.03 0.00 -0.04 2.99 2.96 2nz7B1 LYS 67 HE3 0.03 0.42 -0.06 -0.04 2.99 3.33 2nz7B1 VAL 68 H 0.04 0.67 -0.08 -0.55 8.24 8.33 2nz7B1 VAL 68 HA 0.08 -0.03 0.43 -0.75 4.13 3.85 2nz7B1 VAL 68 HB 0.04 0.09 0.17 -0.04 2.12 2.39 2nz7B1 VAL 68 HG13 0.08 -0.00 -0.24 -0.04 0.97 0.76 2nz7B1 VAL 68 HG23 0.06 0.08 -0.03 -0.04 0.95 1.02 2nz7B1 ARG 69 H 0.03 0.60 -0.13 -0.55 8.46 8.40 2nz7B1 ARG 69 HA 0.01 -0.01 0.32 -0.75 4.34 3.91 2nz7B1 ARG 69 HB2 0.01 0.12 0.18 -0.04 1.90 2.18 2nz7B1 ARG 69 HB3 0.01 -0.04 -0.01 -0.04 1.80 1.72 2nz7B1 ARG 69 HG2 0.01 -0.05 0.03 -0.04 1.67 1.61 2nz7B1 ARG 69 HG3 0.01 0.17 0.07 -0.04 1.67 1.89 2nz7B1 ARG 69 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.17 2nz7B1 ARG 69 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.14 2nz7B1 LYS 70 H 0.02 0.52 -0.17 -0.55 8.42 8.24 2nz7B1 LYS 70 HA 0.01 -0.00 0.46 -0.75 4.32 4.03 2nz7B1 LYS 70 HB2 0.02 0.06 0.11 -0.04 1.87 2.02 2nz7B1 LYS 70 HB3 0.04 0.10 0.15 -0.04 1.79 2.04 2nz7B1 LYS 70 HG2 0.00 0.08 -0.17 -0.04 1.46 1.33 2nz7B1 LYS 70 HG3 0.00 -0.05 -0.20 -0.04 1.46 1.16 2nz7B1 LYS 70 HD2 -0.04 -0.04 -0.04 -0.04 1.69 1.53 2nz7B1 LYS 70 HD3 -0.01 -0.05 0.08 -0.04 1.68 1.65 2nz7B1 LYS 70 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.95 2nz7B1 LYS 70 HE3 -0.01 0.04 -0.06 -0.04 2.99 2.92 2nz7B1 ILE 71 H 0.06 0.75 -0.07 -0.55 8.25 8.44 2nz7B1 ILE 71 HA 0.26 -0.04 0.40 -0.75 4.18 4.05 2nz7B1 ILE 71 HB 0.06 0.12 0.18 -0.04 1.89 2.22 2nz7B1 ILE 71 HG12 0.28 -0.09 -0.00 -0.04 1.49 1.63 2nz7B1 ILE 71 HG13 0.16 0.10 0.07 -0.04 1.21 1.50 2nz7B1 ILE 71 HG23 -0.06 -0.03 -0.16 -0.04 0.93 0.64 2nz7B1 ILE 71 HD13 0.12 -0.02 -0.09 -0.04 0.88 0.84 2nz7B1 LEU 72 H -0.03 0.72 -0.14 -0.55 8.37 8.38 2nz7B1 LEU 72 HA -0.27 -0.03 0.36 -0.75 4.35 3.65 2nz7B1 LEU 72 HB2 -0.02 0.12 0.11 -0.04 1.64 1.81 2nz7B1 LEU 72 HB3 -0.05 -0.06 -0.01 -0.04 1.64 1.48 2nz7B1 LEU 72 HG -0.01 0.14 0.02 -0.04 1.64 1.75 2nz7B1 LEU 72 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.83 2nz7B1 LEU 72 HD23 -0.10 -0.02 -0.04 -0.04 0.89 0.68 2nz7B1 ASP 73 H -0.02 0.63 -0.13 -0.55 8.40 8.34 2nz7B1 ASP 73 HA -0.02 -0.03 0.40 -0.75 4.63 4.24 2nz7B1 ASP 73 HB2 -0.01 0.10 0.22 -0.04 2.71 2.98 2nz7B1 ASP 73 HB3 -0.02 -0.06 0.01 -0.04 2.70 2.59 2nz7B1 LEU 74 H -0.00 0.64 -0.12 -0.55 8.37 8.33 2nz7B1 LEU 74 HA -0.05 0.00 0.37 -0.75 4.35 3.92 2nz7B1 LEU 74 HB2 0.04 0.09 0.16 -0.04 1.64 1.89 2nz7B1 LEU 74 HB3 -0.23 -0.06 -0.03 -0.04 1.64 1.28 2nz7B1 LEU 74 HG -0.08 0.12 0.04 -0.04 1.64 1.67 2nz7B1 LEU 74 HD13 -0.40 -0.03 -0.04 -0.04 0.93 0.42 2nz7B1 LEU 74 HD23 -0.15 -0.02 -0.01 -0.04 0.89 0.67 2nz7B1 VAL 75 H 0.04 0.78 0.01 -0.55 8.24 8.51 2nz7B1 VAL 75 HA 0.09 -0.01 0.38 -0.75 4.13 3.84 2nz7B1 VAL 75 HB -0.29 0.08 0.13 -0.04 2.12 2.00 2nz7B1 VAL 75 HG13 -0.16 -0.02 -0.26 -0.04 0.97 0.48 2nz7B1 VAL 75 HG23 -0.31 0.02 -0.02 -0.04 0.95 0.60 2nz7B1 GLN 76 H -0.05 0.71 -0.10 -0.55 8.47 8.48 2nz7B1 GLN 76 HA -0.01 -0.08 0.42 -0.75 4.36 3.94 2nz7B1 GLN 76 HB2 -0.02 0.17 0.16 -0.04 2.15 2.42 2nz7B1 GLN 76 HB3 0.00 -0.07 0.00 -0.04 2.02 1.91 2nz7B1 GLN 76 HG2 0.00 -0.10 0.07 -0.04 2.40 2.33 2nz7B1 GLN 76 HG3 -0.05 0.08 0.10 -0.04 2.39 2.48 2nz7B1 GLN 76 HE21 0.00 -0.04 -0.06 -0.04 6.97 6.84 2nz7B1 GLN 76 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 2nz7B1 SER 77 H -0.01 0.58 -0.07 -0.55 8.46 8.41 2nz7B1 SER 77 HA -0.00 0.00 0.51 -0.75 4.49 4.25 2nz7B1 SER 77 HB2 -0.01 -0.07 0.11 -0.04 3.95 3.94 2nz7B1 SER 77 HB3 -0.01 0.01 0.14 -0.04 3.93 4.02 2nz7B1 LYS 78 H 0.00 0.41 -0.38 -0.55 8.42 7.90 2nz7B1 LYS 78 HA 0.00 0.04 0.52 -0.75 4.32 4.13 2nz7B1 LYS 78 HB2 0.04 0.10 0.16 -0.04 1.87 2.13 2nz7B1 LYS 78 HB3 0.04 -0.11 0.13 -0.04 1.79 1.81 2nz7B1 LYS 78 HG2 0.02 -0.07 0.04 -0.04 1.46 1.41 2nz7B1 LYS 78 HG3 0.01 0.17 0.04 -0.04 1.46 1.64 2nz7B1 LYS 78 HD2 0.21 -0.07 -0.10 -0.04 1.69 1.68 2nz7B1 LYS 78 HD3 0.17 0.13 0.07 -0.04 1.68 2.01 2nz7B1 LYS 78 HE2 -0.13 -0.03 -0.03 -0.04 2.99 2.76 2nz7B1 LYS 78 HE3 -0.18 -0.12 0.01 -0.04 2.99 2.66 2nz7B1 GLY 79 H -0.02 0.38 -0.22 -0.55 8.43 8.03 2nz7B1 GLY 79 HA2 -0.06 0.14 0.27 -0.51 4.01 3.85 2nz7B1 GLY 79 HA3 -0.08 0.11 0.61 -0.51 4.01 4.14 2nz7B1 GLU 80 H -0.20 0.24 0.20 -0.55 8.60 8.29 2nz7B1 GLU 80 HA 0.01 -0.02 0.24 -0.75 4.29 3.77 2nz7B1 GLU 80 HB2 -0.16 0.02 0.12 -0.04 2.09 2.03 2nz7B1 GLU 80 HB3 -0.18 0.08 0.19 -0.04 1.99 2.04 2nz7B1 GLU 80 HG2 0.11 0.12 0.02 -0.04 2.34 2.54 2nz7B1 GLU 80 HG3 0.05 0.05 -0.29 -0.04 2.34 2.11 2nz7B1 GLU 81 H -0.06 0.18 0.03 -0.55 8.60 8.20 2nz7B1 GLU 81 HA -0.04 0.06 0.46 -0.75 4.29 4.01 2nz7B1 GLU 81 HB2 -0.01 0.02 0.13 -0.04 2.09 2.18 2nz7B1 GLU 81 HB3 -0.03 0.06 0.09 -0.04 1.99 2.06 2nz7B1 GLU 81 HG2 -0.07 0.02 -0.23 -0.04 2.34 2.02 2nz7B1 GLU 81 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 2nz7B1 VAL 82 H -0.10 0.20 -0.35 -0.55 8.24 7.44 2nz7B1 VAL 82 HA -0.54 0.08 0.40 -0.75 4.13 3.31 2nz7B1 VAL 82 HB -0.05 0.18 -0.05 -0.04 2.12 2.16 2nz7B1 VAL 82 HG13 -0.04 -0.01 -0.06 -0.04 0.97 0.82 2nz7B1 VAL 82 HG23 -0.16 0.02 -0.00 -0.04 0.95 0.77 2nz7B1 SER 83 H -0.02 0.51 -0.19 -0.55 8.46 8.22 2nz7B1 SER 83 HA 0.08 0.04 0.34 -0.75 4.49 4.19 2nz7B1 SER 83 HB2 0.07 -0.04 -0.03 -0.04 3.95 3.90 2nz7B1 SER 83 HB3 0.11 0.01 -0.38 -0.04 3.93 3.64 2nz7B1 GLU 84 H -0.03 0.62 -0.16 -0.55 8.60 8.48 2nz7B1 GLU 84 HA -0.30 0.00 0.49 -0.75 4.29 3.73 2nz7B1 GLU 84 HB2 -0.38 -0.01 0.13 -0.04 2.09 1.80 2nz7B1 GLU 84 HB3 -0.17 0.11 0.15 -0.04 1.99 2.04 2nz7B1 GLU 84 HG2 -1.02 -0.04 0.06 -0.04 2.34 1.29 2nz7B1 GLU 84 HG3 -0.50 -0.01 0.01 -0.04 2.34 1.79 2nz7B1 PHE 85 H 0.04 0.57 -0.15 -0.55 8.34 8.24 2nz7B1 PHE 85 HA -0.00 0.01 0.41 -0.75 4.62 4.29 2nz7B1 PHE 85 HB2 -0.11 0.01 0.11 -0.04 3.15 3.12 2nz7B1 PHE 85 HB3 -0.34 0.09 0.17 -0.04 3.06 2.95 2nz7B1 PHE 85 HD2 0.06 0.02 -0.09 -0.04 7.28 7.22 2nz7B1 PHE 85 HE2 0.17 -0.01 -0.11 -0.04 7.38 7.38 2nz7B1 PHE 85 HZ 0.13 0.02 -0.08 -0.04 7.32 7.35 2nz7B1 PHE 86 H 0.20 0.56 -0.24 -0.55 8.34 8.31 2nz7B1 PHE 86 HA -0.15 -0.01 0.37 -0.75 4.62 4.07 2nz7B1 PHE 86 HB2 0.01 0.07 0.08 -0.04 3.15 3.27 2nz7B1 PHE 86 HB3 -0.01 0.10 0.13 -0.04 3.06 3.24 2nz7B1 PHE 86 HD2 -0.03 0.03 -0.09 -0.04 7.28 7.14 2nz7B1 PHE 86 HE2 -0.03 -0.02 -0.08 -0.04 7.38 7.22 2nz7B1 PHE 86 HZ 0.00 0.00 -0.07 -0.04 7.32 7.21 2nz7B1 LEU 87 H 0.08 0.52 -0.16 -0.55 8.37 8.26 2nz7B1 LEU 87 HA -0.12 0.01 0.48 -0.75 4.35 3.96 2nz7B1 LEU 87 HB2 0.06 0.10 0.17 -0.04 1.64 1.92 2nz7B1 LEU 87 HB3 0.05 -0.04 0.00 -0.04 1.64 1.61 2nz7B1 LEU 87 HG 0.20 0.07 0.05 -0.04 1.64 1.91 2nz7B1 LEU 87 HD13 0.22 -0.02 -0.01 -0.04 0.93 1.09 2nz7B1 LEU 87 HD23 0.08 -0.01 -0.04 -0.04 0.89 0.88 2nz7B1 TYR 88 H -0.03 0.55 -0.15 -0.55 8.29 8.11 2nz7B1 TYR 88 HA -0.15 -0.00 0.48 -0.75 4.56 4.12 2nz7B1 TYR 88 HB2 -0.14 -0.01 0.11 -0.04 3.06 2.98 2nz7B1 TYR 88 HB3 -0.34 0.18 0.21 -0.04 2.98 2.99 2nz7B1 TYR 88 HD2 -0.27 0.03 -0.03 -0.04 7.15 6.83 2nz7B1 TYR 88 HE2 -0.02 0.00 -0.04 -0.04 6.85 6.75 2nz7B1 LEU 89 H -0.48 0.69 -0.09 -0.55 8.37 7.94 2nz7B1 LEU 89 HA -0.51 -0.02 0.45 -0.75 4.35 3.52 2nz7B1 LEU 89 HB2 -0.78 0.06 0.08 -0.04 1.64 0.95 2nz7B1 LEU 89 HB3 -0.54 0.16 0.17 -0.04 1.64 1.39 2nz7B1 LEU 89 HG -0.27 -0.05 -0.20 -0.04 1.64 1.09 2nz7B1 LEU 89 HD13 -0.12 -0.01 0.00 -0.04 0.93 0.76 2nz7B1 LEU 89 HD23 -0.02 0.00 -0.02 -0.04 0.89 0.80 2nz7B1 LEU 90 H -0.46 0.57 -0.12 -0.55 8.37 7.81 2nz7B1 LEU 90 HA -0.28 -0.03 0.37 -0.75 4.35 3.65 2nz7B1 LEU 90 HB2 -0.26 0.13 0.16 -0.04 1.64 1.63 2nz7B1 LEU 90 HB3 -0.19 -0.03 -0.00 -0.04 1.64 1.38 2nz7B1 LEU 90 HG -0.92 0.15 0.04 -0.04 1.64 0.86 2nz7B1 LEU 90 HD13 -0.11 -0.01 -0.04 -0.04 0.93 0.73 2nz7B1 LEU 90 HD23 -0.26 -0.02 -0.01 -0.04 0.89 0.56 2nz7B1 GLN 91 H -0.24 0.57 -0.13 -0.55 8.47 8.12 2nz7B1 GLN 91 HA -0.14 -0.00 0.47 -0.75 4.36 3.94 2nz7B1 GLN 91 HB2 -0.28 0.23 0.22 -0.04 2.15 2.28 2nz7B1 GLN 91 HB3 -0.16 -0.06 0.00 -0.04 2.02 1.76 2nz7B1 GLN 91 HG2 -0.08 -0.05 0.04 -0.04 2.40 2.27 2nz7B1 GLN 91 HG3 -0.10 0.12 0.08 -0.04 2.39 2.45 2nz7B1 GLN 91 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.89 2nz7B1 GLN 91 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.60 2nz7B1 GLN 92 H -0.43 0.55 -0.10 -0.55 8.47 7.94 2nz7B1 GLN 92 HA -0.25 0.01 0.39 -0.75 4.36 3.76 2nz7B1 GLN 92 HB2 -0.38 0.07 0.16 -0.04 2.15 1.96 2nz7B1 GLN 92 HB3 -0.25 -0.06 0.00 -0.04 2.02 1.67 2nz7B1 GLN 92 HG2 -1.05 0.23 0.06 -0.04 2.40 1.59 2nz7B1 GLN 92 HG3 -0.75 -0.04 -0.02 -0.04 2.39 1.53 2nz7B1 GLN 92 HE21 -0.09 -0.01 -0.02 -0.04 6.97 6.81 2nz7B1 GLN 92 HE22 -0.14 -0.00 -0.01 -0.04 7.69 7.50 2nz7B1 LEU 93 H -0.23 0.80 0.02 -0.55 8.37 8.41 2nz7B1 LEU 93 HA -0.11 0.00 0.58 -0.75 4.35 4.06 2nz7B1 LEU 93 HB2 -0.13 0.08 0.09 -0.04 1.64 1.64 2nz7B1 LEU 93 HB3 -0.04 -0.08 0.02 -0.04 1.64 1.49 2nz7B1 LEU 93 HG -0.16 0.17 0.04 -0.04 1.64 1.65 2nz7B1 LEU 93 HD13 -0.09 -0.02 -0.17 -0.04 0.93 0.61 2nz7B1 LEU 93 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.76 2nz7B1 ALA 94 H -0.13 0.73 -0.12 -0.55 8.40 8.34 2nz7B1 ALA 94 HA -0.03 -0.00 0.52 -0.75 4.34 4.07 2nz7B1 ALA 94 HB3 -0.07 0.01 0.11 -0.04 1.41 1.42 2nz7B1 ASP 95 H -0.12 0.36 -0.46 -0.55 8.40 7.63 2nz7B1 ASP 95 HA -0.07 0.07 0.78 -0.75 4.63 4.66 2nz7B1 ASP 95 HB2 -0.12 0.23 0.17 -0.04 2.71 2.95 2nz7B1 ASP 95 HB3 -0.11 -0.06 0.04 -0.04 2.70 2.54 2nz7B1 ALA 96 H -0.18 0.35 -0.12 -0.55 8.40 7.91 2nz7B1 ALA 96 HA -0.31 0.06 0.10 -0.75 4.34 3.44 2nz7B1 ALA 96 HB3 -0.59 0.02 0.11 -0.04 1.41 0.92 2nz7B1 TYR 97 H -0.10 0.13 -0.26 -0.55 8.29 7.51 2nz7B1 TYR 97 HA 0.00 0.17 0.83 -0.75 4.56 4.81 2nz7B1 TYR 97 HB2 0.01 0.05 -0.03 -0.04 3.06 3.04 2nz7B1 TYR 97 HB3 0.03 -0.03 0.11 -0.04 2.98 3.05 2nz7B1 TYR 97 HD2 0.00 0.03 -0.03 -0.04 7.15 7.11 2nz7B1 TYR 97 HE2 -0.01 -0.00 -0.03 -0.04 6.85 6.77 2nz7B1 VAL 98 H -0.01 0.25 -0.25 -0.55 8.24 7.68 2nz7B1 VAL 98 HA 0.05 0.08 0.41 -0.75 4.13 3.92 2nz7B1 VAL 98 HB -0.01 0.24 0.23 -0.04 2.12 2.54 2nz7B1 VAL 98 HG13 -0.02 0.05 0.04 -0.04 0.97 1.00 2nz7B1 VAL 98 HG23 0.00 -0.01 0.06 -0.04 0.95 0.96 2nz7B1 ASP 99 H 0.01 0.17 -0.23 -0.55 8.40 7.80 2nz7B1 ASP 99 HA 0.02 0.08 0.34 -0.75 4.63 4.32 2nz7B1 ASP 99 HB2 -0.00 0.01 0.01 -0.04 2.71 2.69 2nz7B1 ASP 99 HB3 -0.00 0.01 -0.01 -0.04 2.70 2.66 2nz7B1 LEU 100 H 0.08 0.21 -0.35 -0.55 8.37 7.77 2nz7B1 LEU 100 HA 0.10 0.07 0.60 -0.75 4.35 4.37 2nz7B1 LEU 100 HB2 0.17 0.18 0.09 -0.04 1.64 2.04 2nz7B1 LEU 100 HB3 0.23 -0.07 0.09 -0.04 1.64 1.84 2nz7B1 LEU 100 HG 0.06 -0.04 -0.00 -0.04 1.64 1.61 2nz7B1 LEU 100 HD13 0.13 0.00 0.03 -0.04 0.93 1.06 2nz7B1 LEU 100 HD23 -0.09 0.00 0.01 -0.04 0.89 0.77 2nz7B1 ARG 101 H 0.09 0.43 -0.44 -0.55 8.46 7.98 2nz7B1 ARG 101 HA 0.09 -0.03 0.23 -0.75 4.34 3.88 2nz7B1 ARG 101 HB2 0.05 0.23 0.18 -0.04 1.90 2.32 2nz7B1 ARG 101 HB3 0.04 -0.06 -0.02 -0.04 1.80 1.72 2nz7B1 ARG 101 HG2 0.08 0.05 0.05 -0.04 1.67 1.80 2nz7B1 ARG 101 HG3 0.05 -0.00 0.09 -0.04 1.67 1.76 2nz7B1 ARG 101 HD2 0.04 -0.06 0.02 -0.04 3.22 3.19 2nz7B1 ARG 101 HD3 0.05 -0.01 -0.02 -0.04 3.22 3.19 2nz7B1 PRO 102 HA 0.05 0.06 0.41 -0.51 4.44 4.45 2nz7B1 PRO 102 HB2 0.12 0.00 0.04 -0.04 2.28 2.40 2nz7B1 PRO 102 HB3 0.06 0.02 0.06 -0.04 2.02 2.12 2nz7B1 PRO 102 HG2 0.06 0.07 0.06 -0.04 2.03 2.18 2nz7B1 PRO 102 HG3 0.05 0.02 0.06 -0.04 2.03 2.11 2nz7B1 PRO 102 HD2 0.10 0.23 -0.24 -0.04 3.68 3.73 2nz7B1 PRO 102 HD3 0.06 0.15 0.08 -0.04 3.65 3.89 2nz7B1 TRP 103 H 0.29 0.21 -0.17 -0.55 7.97 7.75 2nz7B1 TRP 103 HA 0.00 0.04 0.46 -0.75 4.62 4.37 2nz7B1 TRP 103 HB2 0.00 -0.04 0.10 -0.04 3.23 3.26 2nz7B1 TRP 103 HB3 0.01 0.11 0.16 -0.04 3.23 3.46 2nz7B1 TRP 103 HD1 0.00 -0.01 0.02 -0.04 7.22 7.19 2nz7B1 TRP 103 HE1 0.00 -0.01 -0.00 -0.04 10.20 10.14 2nz7B1 TRP 103 HE3 0.00 0.04 -0.09 -0.04 7.59 7.50 2nz7B1 TRP 103 HZ2 -0.00 -0.02 -0.02 -0.04 7.44 7.37 2nz7B1 TRP 103 HZ3 -0.01 -0.01 -0.03 -0.04 7.13 7.03 2nz7B1 TRP 103 HH2 -0.00 -0.02 -0.02 -0.04 7.19 7.11 2nz7B1 LEU 104 H 0.29 0.61 0.01 -0.55 8.37 8.73 2nz7B1 LEU 104 HA -0.24 0.00 0.44 -0.75 4.35 3.80 2nz7B1 LEU 104 HB2 0.08 0.05 0.05 -0.04 1.64 1.78 2nz7B1 LEU 104 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.56 2nz7B1 LEU 104 HG 0.36 0.10 -0.01 -0.04 1.64 2.05 2nz7B1 LEU 104 HD13 0.10 -0.02 -0.10 -0.04 0.93 0.88 2nz7B1 LEU 104 HD23 0.20 -0.01 -0.01 -0.04 0.89 1.03 2nz7B1 LEU 105 H 0.00 0.66 -0.09 -0.55 8.37 8.40 2nz7B1 LEU 105 HA -0.05 -0.02 0.41 -0.75 4.35 3.94 2nz7B1 LEU 105 HB2 -0.01 0.11 0.08 -0.04 1.64 1.78 2nz7B1 LEU 105 HB3 -0.02 -0.07 0.00 -0.04 1.64 1.51 2nz7B1 LEU 105 HG 0.01 0.15 0.08 -0.04 1.64 1.84 2nz7B1 LEU 105 HD13 0.01 -0.04 -0.08 -0.04 0.93 0.79 2nz7B1 LEU 105 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 2nz7B1 GLU 106 H -0.12 0.32 -0.44 -0.55 8.60 7.81 2nz7B1 GLU 106 HA -0.10 0.05 0.45 -0.75 4.29 3.94 2nz7B1 GLU 106 HB2 -0.20 0.12 0.16 -0.04 2.09 2.13 2nz7B1 GLU 106 HB3 -0.12 -0.09 0.09 -0.04 1.99 1.82 2nz7B1 GLU 106 HG2 -0.04 -0.06 -0.01 -0.04 2.34 2.19 2nz7B1 GLU 106 HG3 -0.03 0.27 0.07 -0.04 2.34 2.61