============================================================================= 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. PHE 9 1.000 -7.472 -5.842 17.194 -99.200 -91.000 TYR 12 0.840 -0.055 -5.013 18.289 -99.200 -91.000 TYR 22 0.840 5.849 6.437 9.842 -99.200 -91.000 TYR 33 0.840 7.779 3.694 13.369 -99.200 -91.000 TYR 36 0.840 10.692 9.402 11.281 -99.200 -91.000 TRP 43 1.040 17.156 14.912 13.822 -99.200 -91.000 TRP6 43 1.020 15.592 13.659 12.572 -99.200 -91.000 HIS 45 0.900 14.481 15.232 24.350 -99.200 -91.000 TYR 58 0.840 6.203 2.885 26.089 -99.200 -91.000 TYR 130 0.840 1.025 14.139 25.826 -99.200 -91.000 HIS 137 0.900 4.094 6.391 31.490 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z91A1 MET 8 HA 0.00 -0.01 0.09 -0.75 4.52 3.85 1z91A1 MET 8 HB2 -0.01 -0.01 0.01 -0.04 2.15 2.11 1z91A1 MET 8 HB3 -0.01 -0.03 0.12 -0.04 2.03 2.08 1z91A1 MET 8 HG2 -0.00 -0.00 0.02 -0.04 2.63 2.61 1z91A1 MET 8 HG3 -0.00 0.01 0.03 -0.04 2.56 2.55 1z91A1 MET 8 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 1z91A1 LYS 9 H -0.00 0.16 0.06 -0.55 8.42 8.09 1z91A1 LYS 9 HA -0.03 0.08 0.46 -0.75 4.32 4.08 1z91A1 LYS 9 HB2 -0.00 -0.03 0.02 -0.04 1.87 1.83 1z91A1 LYS 9 HB3 -0.02 -0.08 0.07 -0.04 1.79 1.72 1z91A1 LYS 9 HG2 -0.01 0.03 0.03 -0.04 1.46 1.47 1z91A1 LYS 9 HG3 -0.00 0.08 0.06 -0.04 1.46 1.55 1z91A1 LYS 9 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.62 1z91A1 LYS 9 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1z91A1 LYS 9 HE2 0.00 0.03 0.00 -0.04 2.99 2.98 1z91A1 LYS 9 HE3 0.00 0.01 -0.00 -0.04 2.99 2.95 1z91A1 LEU 10 H -0.08 0.16 0.19 -0.55 8.37 8.10 1z91A1 LEU 10 HA -0.11 0.12 0.46 -0.75 4.35 4.07 1z91A1 LEU 10 HB2 -0.19 0.07 0.17 -0.04 1.64 1.65 1z91A1 LEU 10 HB3 -0.22 -0.05 0.18 -0.04 1.64 1.51 1z91A1 LEU 10 HG -1.14 -0.01 -0.19 -0.04 1.64 0.27 1z91A1 LEU 10 HD13 -0.37 0.00 0.06 -0.04 0.93 0.58 1z91A1 LEU 10 HD23 -0.47 0.01 0.01 -0.04 0.89 0.40 1z91A1 GLU 11 H -0.05 0.09 -0.12 -0.55 8.60 7.97 1z91A1 GLU 11 HA 0.25 0.12 0.39 -0.75 4.29 4.30 1z91A1 GLU 11 HB2 0.09 0.06 0.10 -0.04 2.09 2.30 1z91A1 GLU 11 HB3 0.14 0.02 0.07 -0.04 1.99 2.17 1z91A1 GLU 11 HG2 0.01 -0.03 -0.06 -0.04 2.34 2.22 1z91A1 GLU 11 HG3 0.03 0.06 -0.01 -0.04 2.34 2.38 1z91A1 ASN 12 H 0.03 0.42 -0.75 -0.55 8.53 7.68 1z91A1 ASN 12 HA 0.05 0.18 0.79 -0.75 4.76 5.03 1z91A1 ASN 12 HB2 0.02 -0.07 -0.02 -0.04 2.88 2.76 1z91A1 ASN 12 HB3 0.02 0.11 -0.01 -0.04 2.79 2.87 1z91A1 ASN 12 HD21 0.02 -0.01 0.05 -0.04 7.03 7.05 1z91A1 ASN 12 HD22 0.03 0.04 0.08 -0.04 7.74 7.84 1z91A1 GLN 13 H 0.09 0.42 -0.08 -0.55 8.47 8.36 1z91A1 GLN 13 HA 0.05 0.09 0.68 -0.75 4.36 4.43 1z91A1 GLN 13 HB2 0.15 0.06 0.27 -0.04 2.15 2.59 1z91A1 GLN 13 HB3 0.09 -0.15 0.11 -0.04 2.02 2.02 1z91A1 GLN 13 HG2 0.02 0.24 0.11 -0.04 2.40 2.73 1z91A1 GLN 13 HG3 0.02 -0.04 0.05 -0.04 2.39 2.38 1z91A1 GLN 13 HE21 0.01 0.00 -0.12 -0.04 6.97 6.83 1z91A1 GLN 13 HE22 0.01 0.19 -0.25 -0.04 7.69 7.61 1z91A1 LEU 14 H 0.05 0.23 0.19 -0.55 8.37 8.30 1z91A1 LEU 14 HA 0.04 0.11 0.36 -0.75 4.35 4.10 1z91A1 LEU 14 HB2 0.02 0.09 0.11 -0.04 1.64 1.81 1z91A1 LEU 14 HB3 0.02 -0.02 0.14 -0.04 1.64 1.74 1z91A1 LEU 14 HG 0.01 -0.01 -0.21 -0.04 1.64 1.39 1z91A1 LEU 14 HD13 0.01 -0.00 0.03 -0.04 0.93 0.92 1z91A1 LEU 14 HD23 0.01 0.02 -0.01 -0.04 0.89 0.86 1z91A1 SER 15 H 0.06 0.08 -0.15 -0.55 8.46 7.91 1z91A1 SER 15 HA 0.02 0.13 0.43 -0.75 4.49 4.32 1z91A1 SER 15 HB2 0.03 0.06 0.02 -0.04 3.95 4.02 1z91A1 SER 15 HB3 0.03 0.05 0.08 -0.04 3.93 4.04 1z91A1 PHE 16 H 0.21 0.11 -0.19 -0.55 8.34 7.91 1z91A1 PHE 16 HA 0.10 0.06 0.46 -0.75 4.62 4.49 1z91A1 PHE 16 HB2 0.04 -0.02 0.10 -0.04 3.15 3.24 1z91A1 PHE 16 HB3 0.03 0.18 0.16 -0.04 3.06 3.38 1z91A1 PHE 16 HD2 0.07 0.06 -0.06 -0.04 7.28 7.30 1z91A1 PHE 16 HE2 0.02 0.02 -0.06 -0.04 7.38 7.32 1z91A1 PHE 16 HZ -0.00 0.02 -0.04 -0.04 7.32 7.26 1z91A1 LEU 17 H 0.07 0.52 -0.16 -0.55 8.37 8.25 1z91A1 LEU 17 HA -0.33 -0.02 0.37 -0.75 4.35 3.62 1z91A1 LEU 17 HB2 -0.00 0.05 0.09 -0.04 1.64 1.74 1z91A1 LEU 17 HB3 -0.04 -0.02 -0.03 -0.04 1.64 1.51 1z91A1 LEU 17 HG 0.15 0.15 -0.09 -0.04 1.64 1.81 1z91A1 LEU 17 HD13 0.05 0.03 -0.16 -0.04 0.93 0.81 1z91A1 LEU 17 HD23 0.06 -0.00 0.02 -0.04 0.89 0.92 1z91A1 LEU 18 H -0.05 0.49 -0.27 -0.55 8.37 7.99 1z91A1 LEU 18 HA -0.06 0.03 0.42 -0.75 4.35 3.99 1z91A1 LEU 18 HB2 -0.01 0.12 0.17 -0.04 1.64 1.88 1z91A1 LEU 18 HB3 -0.02 -0.03 -0.01 -0.04 1.64 1.54 1z91A1 LEU 18 HG -0.01 0.13 0.08 -0.04 1.64 1.80 1z91A1 LEU 18 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.80 1z91A1 LEU 18 HD23 -0.02 -0.01 -0.00 -0.04 0.89 0.82 1z91A1 TYR 19 H 0.00 0.42 -0.13 -0.55 8.29 8.03 1z91A1 TYR 19 HA -0.10 0.06 0.47 -0.75 4.56 4.23 1z91A1 TYR 19 HB2 -0.06 0.02 0.12 -0.04 3.06 3.10 1z91A1 TYR 19 HB3 -0.12 0.05 0.21 -0.04 2.98 3.07 1z91A1 TYR 19 HD2 -0.01 0.01 0.02 -0.04 7.15 7.13 1z91A1 TYR 19 HE2 0.01 -0.00 -0.01 -0.04 6.85 6.81 1z91A1 ALA 20 H -0.52 0.78 0.06 -0.55 8.40 8.18 1z91A1 ALA 20 HA -0.50 -0.00 0.42 -0.75 4.34 3.51 1z91A1 ALA 20 HB3 -0.66 0.01 0.08 -0.04 1.41 0.79 1z91A1 SER 21 H -0.25 0.56 -0.12 -0.55 8.46 8.10 1z91A1 SER 21 HA -0.12 -0.03 0.34 -0.75 4.49 3.93 1z91A1 SER 21 HB2 -0.10 0.14 0.11 -0.04 3.95 4.06 1z91A1 SER 21 HB3 -0.06 -0.06 0.02 -0.04 3.93 3.79 1z91A1 SER 22 H -0.16 0.31 -0.64 -0.55 8.46 7.42 1z91A1 SER 22 HA -0.07 -0.02 0.44 -0.75 4.49 4.08 1z91A1 SER 22 HB2 -0.04 0.09 0.17 -0.04 3.95 4.13 1z91A1 SER 22 HB3 -0.13 0.36 0.33 -0.04 3.93 4.44 1z91A1 ARG 23 H -0.33 0.53 0.05 -0.55 8.46 8.16 1z91A1 ARG 23 HA -0.18 -0.03 0.44 -0.75 4.34 3.81 1z91A1 ARG 23 HB2 -0.29 0.15 0.26 -0.04 1.90 1.98 1z91A1 ARG 23 HB3 -0.18 -0.06 0.01 -0.04 1.80 1.53 1z91A1 ARG 23 HG2 -0.73 0.09 0.08 -0.04 1.67 1.08 1z91A1 ARG 23 HG3 -0.48 -0.05 0.04 -0.04 1.67 1.14 1z91A1 ARG 23 HD2 -0.11 -0.02 0.04 -0.04 3.22 3.08 1z91A1 ARG 23 HD3 -0.13 -0.01 0.04 -0.04 3.22 3.07 1z91A1 GLU 24 H -0.15 0.57 -0.01 -0.55 8.60 8.46 1z91A1 GLU 24 HA -0.07 -0.02 0.37 -0.75 4.29 3.81 1z91A1 GLU 24 HB2 -0.08 0.06 0.09 -0.04 2.09 2.12 1z91A1 GLU 24 HB3 -0.05 0.00 -0.02 -0.04 1.99 1.88 1z91A1 GLU 24 HG2 -0.11 0.09 -0.01 -0.04 2.34 2.27 1z91A1 GLU 24 HG3 -0.06 -0.03 -0.03 -0.04 2.34 2.18 1z91A1 MET 25 H -0.07 0.62 -0.19 -0.55 8.47 8.28 1z91A1 MET 25 HA 0.00 0.03 0.42 -0.75 4.52 4.22 1z91A1 MET 25 HB2 -0.02 0.17 0.21 -0.04 2.15 2.47 1z91A1 MET 25 HB3 0.08 -0.06 -0.06 -0.04 2.03 1.95 1z91A1 MET 25 HG2 -0.01 -0.04 0.03 -0.04 2.63 2.58 1z91A1 MET 25 HG3 -0.00 0.01 0.01 -0.04 2.56 2.53 1z91A1 MET 25 HE3 0.00 0.00 -0.02 -0.04 2.10 2.05 1z91A1 THR 26 H -0.13 0.60 -0.03 -0.55 8.28 8.17 1z91A1 THR 26 HA -0.38 -0.02 0.39 -0.75 4.39 3.63 1z91A1 THR 26 HB -0.23 0.14 0.24 -0.04 4.32 4.42 1z91A1 THR 26 HG23 -0.64 -0.05 -0.09 -0.04 1.22 0.40 1z91A1 LYS 27 H -0.09 0.57 -0.04 -0.55 8.42 8.30 1z91A1 LYS 27 HA -0.02 -0.09 0.39 -0.75 4.32 3.84 1z91A1 LYS 27 HB2 -0.04 0.19 0.10 -0.04 1.87 2.08 1z91A1 LYS 27 HB3 -0.02 -0.03 0.05 -0.04 1.79 1.74 1z91A1 LYS 27 HG2 -0.03 -0.08 0.09 -0.04 1.46 1.41 1z91A1 LYS 27 HG3 -0.06 0.05 0.08 -0.04 1.46 1.49 1z91A1 LYS 27 HD2 -0.02 -0.00 0.02 -0.04 1.69 1.64 1z91A1 LYS 27 HD3 -0.03 -0.05 0.02 -0.04 1.68 1.58 1z91A1 LYS 27 HE2 -0.03 -0.04 -0.03 -0.04 2.99 2.85 1z91A1 LYS 27 HE3 -0.06 -0.02 -0.07 -0.04 2.99 2.80 1z91A1 GLN 28 H 0.04 0.46 -0.94 -0.55 8.47 7.48 1z91A1 GLN 28 HA -0.03 0.01 0.46 -0.75 4.36 4.04 1z91A1 GLN 28 HB2 -0.02 0.16 0.19 -0.04 2.15 2.45 1z91A1 GLN 28 HB3 -0.12 -0.03 0.07 -0.04 2.02 1.89 1z91A1 GLN 28 HG2 -0.08 -0.01 0.00 -0.04 2.40 2.27 1z91A1 GLN 28 HG3 -0.09 -0.09 0.14 -0.04 2.39 2.31 1z91A1 GLN 28 HE21 -0.03 -0.05 0.01 -0.04 6.97 6.86 1z91A1 GLN 28 HE22 -0.05 -0.01 0.04 -0.04 7.69 7.63 1z91A1 TYR 29 H 0.20 0.51 -0.27 -0.55 8.29 8.17 1z91A1 TYR 29 HA -0.04 0.15 0.92 -0.75 4.56 4.83 1z91A1 TYR 29 HB2 -0.00 0.08 0.14 -0.04 3.06 3.23 1z91A1 TYR 29 HB3 0.00 -0.11 -0.05 -0.04 2.98 2.77 1z91A1 TYR 29 HD2 -0.17 0.14 0.04 -0.04 7.15 7.12 1z91A1 TYR 29 HE2 0.07 -0.00 -0.15 -0.04 6.85 6.72 1z91A1 LYS 30 H 0.09 0.19 0.03 -0.55 8.42 8.17 1z91A1 LYS 30 HA 0.06 -0.03 0.31 -0.75 4.32 3.90 1z91A1 LYS 30 HB2 0.02 0.19 0.18 -0.04 1.87 2.21 1z91A1 LYS 30 HB3 0.02 0.03 -0.02 -0.04 1.79 1.77 1z91A1 LYS 30 HG2 0.04 -0.08 0.09 -0.04 1.46 1.47 1z91A1 LYS 30 HG3 0.02 0.02 0.07 -0.04 1.46 1.52 1z91A1 LYS 30 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 1z91A1 LYS 30 HD3 0.03 -0.02 0.04 -0.04 1.68 1.69 1z91A1 LYS 30 HE2 0.02 -0.00 0.02 -0.04 2.99 2.98 1z91A1 LYS 30 HE3 0.02 0.02 0.01 -0.04 2.99 2.99 1z91A1 PRO 31 HA -0.00 0.03 0.43 -0.51 4.44 4.39 1z91A1 PRO 31 HB2 -0.04 0.04 0.04 -0.04 2.28 2.29 1z91A1 PRO 31 HB3 -0.02 0.00 0.05 -0.04 2.02 2.01 1z91A1 PRO 31 HG2 -0.03 0.09 -0.01 -0.04 2.03 2.04 1z91A1 PRO 31 HG3 -0.01 -0.01 0.02 -0.04 2.03 1.99 1z91A1 PRO 31 HD2 -0.01 0.16 -0.64 -0.04 3.68 3.15 1z91A1 PRO 31 HD3 0.00 0.12 -0.03 -0.04 3.65 3.71 1z91A1 LEU 32 H -0.04 0.37 0.01 -0.55 8.37 8.17 1z91A1 LEU 32 HA -0.02 0.08 0.58 -0.75 4.35 4.23 1z91A1 LEU 32 HB2 -0.10 0.07 0.17 -0.04 1.64 1.74 1z91A1 LEU 32 HB3 -0.06 -0.04 0.09 -0.04 1.64 1.59 1z91A1 LEU 32 HG -0.06 -0.02 0.03 -0.04 1.64 1.56 1z91A1 LEU 32 HD13 -0.08 0.00 0.02 -0.04 0.93 0.83 1z91A1 LEU 32 HD23 -0.14 -0.01 0.09 -0.04 0.89 0.79 1z91A1 LEU 33 H 0.02 0.51 -0.16 -0.55 8.37 8.19 1z91A1 LEU 33 HA 0.02 0.06 0.54 -0.75 4.35 4.21 1z91A1 LEU 33 HB2 0.06 -0.01 -0.19 -0.04 1.64 1.46 1z91A1 LEU 33 HB3 0.05 0.23 -0.22 -0.04 1.64 1.67 1z91A1 LEU 33 HG 0.04 0.03 -0.13 -0.04 1.64 1.53 1z91A1 LEU 33 HD13 0.07 -0.00 -0.33 -0.04 0.93 0.63 1z91A1 LEU 33 HD23 -0.25 0.00 -0.14 -0.04 0.89 0.46 1z91A1 ASP 34 H 0.02 0.56 -0.14 -0.55 8.40 8.29 1z91A1 ASP 34 HA 0.03 0.06 0.33 -0.75 4.63 4.29 1z91A1 ASP 34 HB2 0.01 0.13 0.12 -0.04 2.71 2.93 1z91A1 ASP 34 HB3 0.02 -0.06 0.02 -0.04 2.70 2.63 1z91A1 LYS 35 H 0.02 0.23 -0.54 -0.55 8.42 7.57 1z91A1 LYS 35 HA 0.02 0.06 0.45 -0.75 4.32 4.09 1z91A1 LYS 35 HB2 0.02 0.14 0.09 -0.04 1.87 2.07 1z91A1 LYS 35 HB3 0.01 -0.04 0.04 -0.04 1.79 1.76 1z91A1 LYS 35 HG2 0.01 -0.05 0.02 -0.04 1.46 1.39 1z91A1 LYS 35 HG3 0.00 0.17 0.10 -0.04 1.46 1.69 1z91A1 LYS 35 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.65 1z91A1 LYS 35 HD3 0.00 0.02 0.05 -0.04 1.68 1.71 1z91A1 LYS 35 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 1z91A1 LYS 35 HE3 0.00 -0.03 0.02 -0.04 2.99 2.95 1z91A1 LEU 36 H 0.04 0.26 -0.18 -0.55 8.37 7.94 1z91A1 LEU 36 HA 0.05 0.13 0.62 -0.75 4.35 4.40 1z91A1 LEU 36 HB2 0.10 -0.01 0.08 -0.04 1.64 1.76 1z91A1 LEU 36 HB3 0.11 -0.03 0.16 -0.04 1.64 1.84 1z91A1 LEU 36 HG 0.06 0.11 0.09 -0.04 1.64 1.86 1z91A1 LEU 36 HD13 0.16 -0.00 -0.03 -0.04 0.93 1.02 1z91A1 LEU 36 HD23 0.05 0.01 -0.08 -0.04 0.89 0.83 1z91A1 ASN 37 H 0.04 0.27 -0.69 -0.55 8.53 7.59 1z91A1 ASN 37 HA 0.03 0.05 0.29 -0.75 4.76 4.38 1z91A1 ASN 37 HB2 0.04 0.26 -0.18 -0.04 2.88 2.97 1z91A1 ASN 37 HB3 0.03 -0.10 0.01 -0.04 2.79 2.69 1z91A1 ASN 37 HD21 0.02 -0.06 -0.04 -0.04 7.03 6.92 1z91A1 ASN 37 HD22 0.03 0.04 -0.14 -0.04 7.74 7.64 1z91A1 ILE 38 H 0.07 0.14 -1.12 -0.55 8.25 6.79 1z91A1 ILE 38 HA 0.05 -0.06 0.26 -0.75 4.18 3.68 1z91A1 ILE 38 HB 0.11 -0.02 -0.08 -0.04 1.89 1.86 1z91A1 ILE 38 HG12 0.09 -0.03 -0.03 -0.04 1.49 1.47 1z91A1 ILE 38 HG13 0.10 0.23 -0.07 -0.04 1.21 1.43 1z91A1 ILE 38 HG23 0.11 0.09 -0.14 -0.04 0.93 0.95 1z91A1 ILE 38 HD13 0.23 -0.01 -0.04 -0.04 0.88 1.02 1z91A1 THR 39 H 0.04 -0.01 0.11 -0.55 8.28 7.87 1z91A1 THR 39 HA 0.07 0.26 0.70 -0.75 4.39 4.66 1z91A1 THR 39 HB 0.06 -0.05 0.16 -0.04 4.32 4.46 1z91A1 THR 39 HG23 0.04 0.05 -0.02 -0.04 1.22 1.24 1z91A1 TYR 40 H 0.16 0.18 0.11 -0.55 8.29 8.18 1z91A1 TYR 40 HA -0.01 0.13 0.40 -0.75 4.56 4.33 1z91A1 TYR 40 HB2 -0.07 0.03 0.10 -0.04 3.06 3.08 1z91A1 TYR 40 HB3 -0.04 0.03 0.15 -0.04 2.98 3.08 1z91A1 TYR 40 HD2 -0.33 0.00 -0.04 -0.04 7.15 6.74 1z91A1 TYR 40 HE2 -0.69 0.04 -0.05 -0.04 6.85 6.12 1z91A1 PRO 41 HA -0.17 0.13 0.41 -0.51 4.44 4.29 1z91A1 PRO 41 HB2 -0.01 -0.00 0.01 -0.04 2.28 2.24 1z91A1 PRO 41 HB3 -0.01 0.11 0.06 -0.04 2.02 2.14 1z91A1 PRO 41 HG2 0.06 0.07 0.07 -0.04 2.03 2.19 1z91A1 PRO 41 HG3 0.11 0.10 0.07 -0.04 2.03 2.27 1z91A1 PRO 41 HD2 0.07 0.04 0.08 -0.04 3.68 3.84 1z91A1 PRO 41 HD3 0.20 0.11 0.18 -0.04 3.65 4.10 1z91A1 GLN 42 H -0.02 0.08 -0.47 -0.55 8.47 7.51 1z91A1 GLN 42 HA -0.08 0.06 0.33 -0.75 4.36 3.91 1z91A1 GLN 42 HB2 0.01 0.03 0.01 -0.04 2.15 2.16 1z91A1 GLN 42 HB3 -0.03 0.06 0.01 -0.04 2.02 2.02 1z91A1 GLN 42 HG2 -0.02 -0.00 -0.05 -0.04 2.40 2.29 1z91A1 GLN 42 HG3 0.01 -0.08 -0.01 -0.04 2.39 2.27 1z91A1 GLN 42 HE21 0.00 0.04 -0.01 -0.04 6.97 6.96 1z91A1 GLN 42 HE22 -0.01 -0.09 0.04 -0.04 7.69 7.59 1z91A1 TYR 43 H 0.01 0.40 -0.34 -0.55 8.29 7.80 1z91A1 TYR 43 HA -0.13 0.04 0.42 -0.75 4.56 4.14 1z91A1 TYR 43 HB2 -0.01 0.05 0.02 -0.04 3.06 3.08 1z91A1 TYR 43 HB3 -0.24 0.16 0.19 -0.04 2.98 3.04 1z91A1 TYR 43 HD2 -0.04 0.01 -0.07 -0.04 7.15 7.01 1z91A1 TYR 43 HE2 0.28 0.00 -0.07 -0.04 6.85 7.02 1z91A1 LEU 44 H -0.30 0.46 -0.09 -0.55 8.37 7.89 1z91A1 LEU 44 HA -0.38 0.03 0.38 -0.75 4.35 3.64 1z91A1 LEU 44 HB2 -0.24 0.10 0.14 -0.04 1.64 1.61 1z91A1 LEU 44 HB3 -0.18 0.02 0.01 -0.04 1.64 1.45 1z91A1 LEU 44 HG -0.88 0.07 -0.02 -0.04 1.64 0.77 1z91A1 LEU 44 HD13 -0.10 0.00 -0.02 -0.04 0.93 0.77 1z91A1 LEU 44 HD23 -0.25 -0.01 -0.05 -0.04 0.89 0.53 1z91A1 ALA 45 H -0.21 0.54 -0.14 -0.55 8.40 8.04 1z91A1 ALA 45 HA -0.16 0.07 0.36 -0.75 4.34 3.85 1z91A1 ALA 45 HB3 -0.14 0.02 0.03 -0.04 1.41 1.28 1z91A1 LEU 46 H -0.40 0.47 -0.37 -0.55 8.37 7.52 1z91A1 LEU 46 HA -0.76 -0.02 0.40 -0.75 4.35 3.21 1z91A1 LEU 46 HB2 -0.52 0.21 0.24 -0.04 1.64 1.52 1z91A1 LEU 46 HB3 -1.57 0.02 -0.02 -0.04 1.64 0.03 1z91A1 LEU 46 HG -1.07 0.01 0.01 -0.04 1.64 0.54 1z91A1 LEU 46 HD13 -0.36 -0.02 -0.00 -0.04 0.93 0.50 1z91A1 LEU 46 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 1z91A1 LEU 47 H -0.58 0.51 -0.16 -0.55 8.37 7.60 1z91A1 LEU 47 HA -0.02 0.01 0.45 -0.75 4.35 4.03 1z91A1 LEU 47 HB2 -0.27 0.15 0.13 -0.04 1.64 1.61 1z91A1 LEU 47 HB3 -0.10 -0.05 0.01 -0.04 1.64 1.47 1z91A1 LEU 47 HG -0.79 0.20 0.01 -0.04 1.64 1.03 1z91A1 LEU 47 HD13 -0.25 -0.02 -0.06 -0.04 0.93 0.56 1z91A1 LEU 47 HD23 0.23 -0.02 -0.04 -0.04 0.89 1.01 1z91A1 LEU 48 H -0.26 0.44 -0.30 -0.55 8.37 7.70 1z91A1 LEU 48 HA -0.09 0.04 0.47 -0.75 4.35 4.01 1z91A1 LEU 48 HB2 -0.13 0.11 0.20 -0.04 1.64 1.78 1z91A1 LEU 48 HB3 -0.04 -0.06 -0.07 -0.04 1.64 1.43 1z91A1 LEU 48 HG -0.03 0.03 0.02 -0.04 1.64 1.62 1z91A1 LEU 48 HD13 -0.02 0.01 0.02 -0.04 0.93 0.90 1z91A1 LEU 48 HD23 0.15 -0.03 0.02 -0.04 0.89 1.00 1z91A1 LEU 49 H -0.32 0.50 -0.14 -0.55 8.37 7.86 1z91A1 LEU 49 HA -0.08 -0.02 0.43 -0.75 4.35 3.93 1z91A1 LEU 49 HB2 -0.44 0.07 0.10 -0.04 1.64 1.34 1z91A1 LEU 49 HB3 -0.16 -0.03 -0.04 -0.04 1.64 1.36 1z91A1 LEU 49 HG -0.18 0.19 -0.04 -0.04 1.64 1.57 1z91A1 LEU 49 HD13 -0.17 -0.03 -0.19 -0.04 0.93 0.51 1z91A1 LEU 49 HD23 -0.06 -0.01 -0.22 -0.04 0.89 0.57 1z91A1 TRP 50 H -0.31 0.71 -0.02 -0.55 7.97 7.80 1z91A1 TRP 50 HA -0.05 0.02 0.47 -0.75 4.62 4.30 1z91A1 TRP 50 HB2 -0.09 0.06 0.06 -0.04 3.23 3.23 1z91A1 TRP 50 HB3 -0.06 -0.05 0.11 -0.04 3.23 3.20 1z91A1 TRP 50 HD1 -0.03 -0.05 -0.01 -0.04 7.22 7.10 1z91A1 TRP 50 HE1 -0.01 0.61 0.17 -0.04 10.20 10.93 1z91A1 TRP 50 HE3 -0.11 0.01 -0.08 -0.04 7.59 7.37 1z91A1 TRP 50 HZ2 0.02 0.00 -0.17 -0.04 7.44 7.24 1z91A1 TRP 50 HZ3 -0.14 -0.02 -0.10 -0.04 7.13 6.83 1z91A1 TRP 50 HH2 0.09 -0.01 -0.09 -0.04 7.19 7.14 1z91A1 GLU 51 H -0.08 0.11 -0.91 -0.55 8.60 7.17 1z91A1 GLU 51 HA -0.07 0.13 0.82 -0.75 4.29 4.42 1z91A1 GLU 51 HB2 -0.15 0.02 0.03 -0.04 2.09 1.94 1z91A1 GLU 51 HB3 -0.48 0.18 0.15 -0.04 1.99 1.80 1z91A1 GLU 51 HG2 -1.04 -0.02 -0.19 -0.04 2.34 1.05 1z91A1 GLU 51 HG3 -0.21 -0.05 0.03 -0.04 2.34 2.07 1z91A1 HIS 52 H -0.16 0.43 0.15 -0.55 8.41 8.29 1z91A1 HIS 52 HA 0.01 0.22 1.01 -0.75 4.63 5.13 1z91A1 HIS 52 HB2 -0.02 0.02 -0.04 -0.04 3.26 3.18 1z91A1 HIS 52 HB3 -0.01 -0.02 0.15 -0.04 3.20 3.28 1z91A1 HIS 52 HD2 0.01 0.03 -0.08 -0.04 6.97 6.88 1z91A1 HIS 52 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.68 1z91A1 GLU 53 H 0.03 0.51 -0.01 -0.55 8.60 8.57 1z91A1 GLU 53 HA 0.03 0.08 0.45 -0.75 4.29 4.10 1z91A1 GLU 53 HB2 0.05 0.06 -0.49 -0.04 2.09 1.67 1z91A1 GLU 53 HB3 0.03 -0.05 0.05 -0.04 1.99 1.99 1z91A1 GLU 53 HG2 0.05 0.08 -0.05 -0.04 2.34 2.38 1z91A1 GLU 53 HG3 0.04 -0.03 -0.04 -0.04 2.34 2.26 1z91A1 THR 54 H 0.05 0.90 0.22 -0.55 8.28 8.91 1z91A1 THR 54 HA 0.00 0.37 0.99 -0.75 4.39 4.99 1z91A1 THR 54 HB 0.01 0.03 0.08 -0.04 4.32 4.40 1z91A1 THR 54 HG23 -0.00 -0.05 -0.28 -0.04 1.22 0.84 1z91A1 LEU 55 H -0.01 0.48 0.23 -0.55 8.37 8.52 1z91A1 LEU 55 HA -0.02 0.10 0.78 -0.75 4.35 4.46 1z91A1 LEU 55 HB2 -0.02 0.02 -0.04 -0.04 1.64 1.56 1z91A1 LEU 55 HB3 -0.03 -0.02 -0.00 -0.04 1.64 1.55 1z91A1 LEU 55 HG 0.05 0.01 -0.63 -0.04 1.64 1.03 1z91A1 LEU 55 HD13 0.09 0.01 -0.17 -0.04 0.93 0.81 1z91A1 LEU 55 HD23 -0.11 0.01 0.08 -0.04 0.89 0.83 1z91A1 THR 56 H -0.03 0.12 0.17 -0.55 8.28 7.98 1z91A1 THR 56 HA -0.02 0.28 0.62 -0.75 4.39 4.51 1z91A1 THR 56 HB -0.02 -0.04 0.18 -0.04 4.32 4.39 1z91A1 THR 56 HG23 -0.03 0.04 0.04 -0.04 1.22 1.23 1z91A1 VAL 57 H -0.02 0.32 0.35 -0.55 8.24 8.34 1z91A1 VAL 57 HA -0.03 0.16 0.46 -0.75 4.13 3.96 1z91A1 VAL 57 HB -0.02 -0.05 0.14 -0.04 2.12 2.15 1z91A1 VAL 57 HG13 -0.02 0.01 -0.07 -0.04 0.97 0.84 1z91A1 VAL 57 HG23 -0.02 0.07 -0.01 -0.04 0.95 0.96 1z91A1 LYS 58 H -0.03 0.04 -0.08 -0.55 8.42 7.79 1z91A1 LYS 58 HA -0.03 0.12 0.43 -0.75 4.32 4.08 1z91A1 LYS 58 HB2 -0.03 0.04 0.12 -0.04 1.87 1.95 1z91A1 LYS 58 HB3 -0.03 -0.08 0.12 -0.04 1.79 1.76 1z91A1 LYS 58 HG2 -0.04 0.03 -0.19 -0.04 1.46 1.22 1z91A1 LYS 58 HG3 -0.04 0.02 -0.03 -0.04 1.46 1.37 1z91A1 LYS 58 HD2 -0.03 0.04 -0.01 -0.04 1.69 1.64 1z91A1 LYS 58 HD3 -0.03 0.00 0.02 -0.04 1.68 1.63 1z91A1 LYS 58 HE2 -0.03 0.03 -0.00 -0.04 2.99 2.95 1z91A1 LYS 58 HE3 -0.03 -0.06 0.01 -0.04 2.99 2.87 1z91A1 LYS 59 H -0.04 0.05 -0.14 -0.55 8.42 7.73 1z91A1 LYS 59 HA -0.06 0.07 0.39 -0.75 4.32 3.97 1z91A1 LYS 59 HB2 -0.05 -0.02 0.07 -0.04 1.87 1.83 1z91A1 LYS 59 HB3 -0.06 0.10 -0.00 -0.04 1.79 1.78 1z91A1 LYS 59 HG2 -0.06 0.04 0.03 -0.04 1.46 1.43 1z91A1 LYS 59 HG3 -0.05 -0.10 0.05 -0.04 1.46 1.32 1z91A1 LYS 59 HD2 -0.07 -0.04 0.05 -0.04 1.69 1.59 1z91A1 LYS 59 HD3 -0.09 0.08 0.02 -0.04 1.68 1.65 1z91A1 LYS 59 HE2 -0.06 0.05 0.02 -0.04 2.99 2.95 1z91A1 LYS 59 HE3 -0.06 0.03 0.01 -0.04 2.99 2.93 1z91A1 MET 60 H -0.04 0.24 -0.47 -0.55 8.47 7.65 1z91A1 MET 60 HA -0.04 0.09 0.26 -0.75 4.52 4.07 1z91A1 MET 60 HB2 -0.04 0.15 0.04 -0.04 2.15 2.26 1z91A1 MET 60 HB3 -0.04 0.04 0.08 -0.04 2.03 2.07 1z91A1 MET 60 HG2 -0.04 -0.06 -0.12 -0.04 2.63 2.36 1z91A1 MET 60 HG3 -0.05 0.03 -0.10 -0.04 2.56 2.41 1z91A1 MET 60 HE3 -0.09 -0.00 -0.06 -0.04 2.10 1.91 1z91A1 GLY 61 H -0.04 0.42 -0.18 -0.55 8.43 8.09 1z91A1 GLY 61 HA2 -0.03 0.04 0.41 -0.51 4.01 3.91 1z91A1 GLY 61 HA3 -0.04 0.05 0.24 -0.51 4.01 3.76 1z91A1 GLU 62 H -0.07 0.39 -0.28 -0.55 8.60 8.09 1z91A1 GLU 62 HA -0.14 -0.04 0.39 -0.75 4.29 3.75 1z91A1 GLU 62 HB2 -0.07 0.22 0.14 -0.04 2.09 2.33 1z91A1 GLU 62 HB3 -0.08 0.01 0.17 -0.04 1.99 2.05 1z91A1 GLU 62 HG2 -0.10 0.02 -0.06 -0.04 2.34 2.16 1z91A1 GLU 62 HG3 -0.10 -0.03 0.02 -0.04 2.34 2.20 1z91A1 GLN 63 H -0.08 0.57 -0.08 -0.55 8.47 8.33 1z91A1 GLN 63 HA -0.14 0.07 0.68 -0.75 4.36 4.22 1z91A1 GLN 63 HB2 0.03 -0.00 0.07 -0.04 2.15 2.21 1z91A1 GLN 63 HB3 -0.01 -0.05 0.05 -0.04 2.02 1.96 1z91A1 GLN 63 HG2 -0.04 0.35 0.15 -0.04 2.40 2.81 1z91A1 GLN 63 HG3 0.01 -0.00 0.14 -0.04 2.39 2.49 1z91A1 GLN 63 HE21 -0.10 -0.02 -0.02 -0.04 6.97 6.79 1z91A1 GLN 63 HE22 0.02 0.01 -0.03 -0.04 7.69 7.65 1z91A1 LEU 64 H -0.17 0.08 0.06 -0.55 8.37 7.80 1z91A1 LEU 64 HA 0.11 -0.01 0.30 -0.75 4.35 3.99 1z91A1 LEU 64 HB2 -0.02 0.37 -0.66 -0.04 1.64 1.29 1z91A1 LEU 64 HB3 0.00 -0.14 -0.19 -0.04 1.64 1.28 1z91A1 LEU 64 HG -0.02 -0.13 -0.00 -0.04 1.64 1.45 1z91A1 LEU 64 HD13 -0.03 0.01 0.01 -0.04 0.93 0.88 1z91A1 LEU 64 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.71 1z91A1 TYR 65 H -0.22 0.32 0.08 -0.55 8.29 7.92 1z91A1 TYR 65 HA 0.02 0.08 0.38 -0.75 4.56 4.28 1z91A1 TYR 65 HB2 0.02 0.14 0.03 -0.04 3.06 3.21 1z91A1 TYR 65 HB3 0.02 -0.07 0.19 -0.04 2.98 3.08 1z91A1 TYR 65 HD2 0.02 -0.06 -0.16 -0.04 7.15 6.92 1z91A1 TYR 65 HE2 0.02 0.00 -0.01 -0.04 6.85 6.82 1z91A1 LEU 66 H 0.01 0.35 -0.03 -0.55 8.37 8.15 1z91A1 LEU 66 HA 0.05 0.15 0.96 -0.75 4.35 4.76 1z91A1 LEU 66 HB2 0.00 -0.01 -0.07 -0.04 1.64 1.52 1z91A1 LEU 66 HB3 0.01 -0.04 -0.19 -0.04 1.64 1.38 1z91A1 LEU 66 HG 0.05 0.21 -0.39 -0.04 1.64 1.47 1z91A1 LEU 66 HD13 -0.01 -0.00 -0.08 -0.04 0.93 0.80 1z91A1 LEU 66 HD23 0.05 0.01 0.00 -0.04 0.89 0.91 1z91A1 ASP 67 H 0.03 0.15 0.10 -0.55 8.40 8.13 1z91A1 ASP 67 HA 0.01 0.19 0.57 -0.75 4.63 4.64 1z91A1 ASP 67 HB2 0.01 -0.02 0.11 -0.04 2.71 2.77 1z91A1 ASP 67 HB3 0.02 0.14 0.08 -0.04 2.70 2.90 1z91A1 SER 68 H -0.00 0.23 0.16 -0.55 8.46 8.31 1z91A1 SER 68 HA -0.01 0.07 0.32 -0.75 4.49 4.12 1z91A1 SER 68 HB2 -0.01 0.06 0.14 -0.04 3.95 4.10 1z91A1 SER 68 HB3 -0.00 0.02 0.07 -0.04 3.93 3.97 1z91A1 GLY 69 H 0.00 0.00 -0.63 -0.55 8.43 7.27 1z91A1 GLY 69 HA2 0.00 0.11 0.46 -0.51 4.01 4.08 1z91A1 GLY 69 HA3 0.01 0.05 0.25 -0.51 4.01 3.81 1z91A1 THR 70 H 0.01 0.38 -0.05 -0.55 8.28 8.06 1z91A1 THR 70 HA 0.01 0.19 0.81 -0.75 4.39 4.65 1z91A1 THR 70 HB 0.02 0.01 0.16 -0.04 4.32 4.47 1z91A1 THR 70 HG23 0.02 -0.00 -0.04 -0.04 1.22 1.16 1z91A1 LEU 71 H 0.00 0.15 -0.46 -0.55 8.37 7.52 1z91A1 LEU 71 HA -0.01 0.18 0.72 -0.75 4.35 4.49 1z91A1 LEU 71 HB2 -0.01 0.14 -0.29 -0.04 1.64 1.44 1z91A1 LEU 71 HB3 -0.01 -0.00 -0.11 -0.04 1.64 1.47 1z91A1 LEU 71 HG -0.01 0.05 -0.21 -0.04 1.64 1.42 1z91A1 LEU 71 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.74 1z91A1 LEU 71 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.72 1z91A1 THR 72 H -0.00 0.34 0.01 -0.55 8.28 8.08 1z91A1 THR 72 HA -0.01 0.04 0.41 -0.75 4.39 4.08 1z91A1 THR 72 HB -0.00 0.11 0.11 -0.04 4.32 4.49 1z91A1 THR 72 HG23 -0.00 -0.01 -0.08 -0.04 1.22 1.09 1z91A1 PRO 73 HA -0.00 0.09 0.43 -0.51 4.44 4.45 1z91A1 PRO 73 HB2 0.00 0.03 -0.05 -0.04 2.28 2.22 1z91A1 PRO 73 HB3 0.00 0.05 0.04 -0.04 2.02 2.08 1z91A1 PRO 73 HG2 0.01 0.17 0.11 -0.04 2.03 2.27 1z91A1 PRO 73 HG3 0.00 0.02 0.05 -0.04 2.03 2.06 1z91A1 PRO 73 HD2 0.00 0.01 -0.22 -0.04 3.68 3.43 1z91A1 PRO 73 HD3 -0.00 0.12 0.11 -0.04 3.65 3.83 1z91A1 MET 74 H -0.00 0.17 -0.62 -0.55 8.47 7.47 1z91A1 MET 74 HA -0.01 0.05 0.30 -0.75 4.52 4.10 1z91A1 MET 74 HB2 -0.01 0.15 -0.03 -0.04 2.15 2.22 1z91A1 MET 74 HB3 -0.02 0.11 0.01 -0.04 2.03 2.09 1z91A1 MET 74 HG2 -0.03 -0.05 -0.11 -0.04 2.63 2.40 1z91A1 MET 74 HG3 -0.01 -0.05 -0.06 -0.04 2.56 2.40 1z91A1 MET 74 HE3 -0.02 0.07 0.03 -0.04 2.10 2.14 1z91A1 LEU 75 H -0.02 0.50 -0.08 -0.55 8.37 8.22 1z91A1 LEU 75 HA -0.03 0.02 0.36 -0.75 4.35 3.96 1z91A1 LEU 75 HB2 -0.02 0.08 0.10 -0.04 1.64 1.77 1z91A1 LEU 75 HB3 -0.02 -0.04 -0.09 -0.04 1.64 1.45 1z91A1 LEU 75 HG -0.03 -0.03 -0.07 -0.04 1.64 1.48 1z91A1 LEU 75 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.75 1z91A1 LEU 75 HD23 -0.02 0.11 -0.04 -0.04 0.89 0.89 1z91A1 LYS 76 H -0.01 0.56 -0.29 -0.55 8.42 8.13 1z91A1 LYS 76 HA -0.01 -0.03 0.33 -0.75 4.32 3.86 1z91A1 LYS 76 HB2 -0.00 0.18 0.20 -0.04 1.87 2.21 1z91A1 LYS 76 HB3 -0.00 0.05 -0.02 -0.04 1.79 1.77 1z91A1 LYS 76 HG2 -0.00 -0.02 -0.01 -0.04 1.46 1.39 1z91A1 LYS 76 HG3 -0.00 -0.03 0.04 -0.04 1.46 1.43 1z91A1 LYS 76 HD2 -0.01 -0.07 -0.01 -0.04 1.69 1.57 1z91A1 LYS 76 HD3 -0.00 0.08 -0.02 -0.04 1.68 1.70 1z91A1 LYS 76 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.92 1z91A1 LYS 76 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1z91A1 ARG 77 H -0.00 0.47 -0.33 -0.55 8.46 8.05 1z91A1 ARG 77 HA 0.00 0.04 0.49 -0.75 4.34 4.12 1z91A1 ARG 77 HB2 0.00 0.10 0.12 -0.04 1.90 2.08 1z91A1 ARG 77 HB3 0.01 -0.03 0.02 -0.04 1.80 1.76 1z91A1 ARG 77 HG2 0.01 -0.04 0.01 -0.04 1.67 1.60 1z91A1 ARG 77 HG3 0.00 0.18 0.07 -0.04 1.67 1.88 1z91A1 ARG 77 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.10 1z91A1 ARG 77 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.15 1z91A1 MET 78 H -0.01 0.47 -0.06 -0.55 8.47 8.32 1z91A1 MET 78 HA -0.00 0.07 0.44 -0.75 4.52 4.27 1z91A1 MET 78 HB2 -0.03 0.07 0.15 -0.04 2.15 2.30 1z91A1 MET 78 HB3 -0.03 -0.11 -0.05 -0.04 2.03 1.80 1z91A1 MET 78 HG2 -0.03 0.01 -0.01 -0.04 2.63 2.56 1z91A1 MET 78 HG3 -0.03 0.05 -0.01 -0.04 2.56 2.53 1z91A1 MET 78 HE3 -0.05 0.01 -0.28 -0.04 2.10 1.73 1z91A1 GLU 79 H -0.01 0.73 -0.15 -0.55 8.60 8.62 1z91A1 GLU 79 HA -0.00 0.02 0.38 -0.75 4.29 3.93 1z91A1 GLU 79 HB2 -0.00 0.16 0.11 -0.04 2.09 2.31 1z91A1 GLU 79 HB3 -0.00 -0.00 -0.04 -0.04 1.99 1.90 1z91A1 GLU 79 HG2 -0.01 -0.04 -0.20 -0.04 2.34 2.05 1z91A1 GLU 79 HG3 -0.01 0.11 -0.11 -0.04 2.34 2.29 1z91A1 GLN 80 H 0.00 0.40 -0.18 -0.55 8.47 8.14 1z91A1 GLN 80 HA 0.01 0.01 0.41 -0.75 4.36 4.03 1z91A1 GLN 80 HB2 0.01 0.11 0.17 -0.04 2.15 2.40 1z91A1 GLN 80 HB3 0.01 -0.04 0.06 -0.04 2.02 2.00 1z91A1 GLN 80 HG2 0.00 -0.09 0.07 -0.04 2.40 2.35 1z91A1 GLN 80 HG3 0.00 0.54 0.26 -0.04 2.39 3.15 1z91A1 GLN 80 HE21 0.00 -0.05 -0.04 -0.04 6.97 6.85 1z91A1 GLN 80 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 1z91A1 GLN 81 H 0.01 0.55 -0.13 -0.55 8.47 8.35 1z91A1 GLN 81 HA 0.02 0.02 0.38 -0.75 4.36 4.02 1z91A1 GLN 81 HB2 0.01 -0.01 0.12 -0.04 2.15 2.23 1z91A1 GLN 81 HB3 0.03 -0.03 0.03 -0.04 2.02 2.01 1z91A1 GLN 81 HG2 0.02 -0.02 0.02 -0.04 2.40 2.37 1z91A1 GLN 81 HG3 0.01 0.20 0.06 -0.04 2.39 2.61 1z91A1 GLN 81 HE21 0.02 -0.07 -0.15 -0.04 6.97 6.74 1z91A1 GLN 81 HE22 0.01 -0.01 -0.22 -0.04 7.69 7.43 1z91A1 GLY 82 H 0.01 0.23 -0.74 -0.55 8.43 7.38 1z91A1 GLY 82 HA2 0.01 0.11 0.35 -0.51 4.01 3.98 1z91A1 GLY 82 HA3 0.02 0.03 0.56 -0.51 4.01 4.11 1z91A1 LEU 83 H 0.01 0.69 0.11 -0.55 8.37 8.64 1z91A1 LEU 83 HA 0.03 0.02 0.69 -0.75 4.35 4.34 1z91A1 LEU 83 HB2 -0.01 -0.06 0.03 -0.04 1.64 1.56 1z91A1 LEU 83 HB3 -0.00 -0.03 0.06 -0.04 1.64 1.63 1z91A1 LEU 83 HG 0.02 0.04 -0.14 -0.04 1.64 1.52 1z91A1 LEU 83 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 1z91A1 LEU 83 HD23 0.07 0.02 -0.22 -0.04 0.89 0.72 1z91A1 ILE 84 H -0.01 0.16 -0.09 -0.55 8.25 7.77 1z91A1 ILE 84 HA -0.01 0.25 0.93 -0.75 4.18 4.59 1z91A1 ILE 84 HB -0.03 -0.00 0.10 -0.04 1.89 1.91 1z91A1 ILE 84 HG12 -0.02 -0.13 -0.30 -0.04 1.49 0.99 1z91A1 ILE 84 HG13 -0.02 -0.00 -0.36 -0.04 1.21 0.79 1z91A1 ILE 84 HG23 -0.06 -0.01 -0.26 -0.04 0.93 0.55 1z91A1 ILE 84 HD13 -0.03 0.03 -0.06 -0.04 0.88 0.77 1z91A1 THR 85 H -0.01 0.43 0.18 -0.55 8.28 8.33 1z91A1 THR 85 HA -0.00 0.05 0.61 -0.75 4.39 4.30 1z91A1 THR 85 HB -0.00 -0.05 -0.05 -0.04 4.32 4.18 1z91A1 THR 85 HG23 -0.00 0.07 0.01 -0.04 1.22 1.26 1z91A1 ARG 86 H -0.01 0.09 0.13 -0.55 8.46 8.12 1z91A1 ARG 86 HA -0.01 0.31 0.82 -0.75 4.34 4.70 1z91A1 ARG 86 HB2 -0.01 0.00 0.04 -0.04 1.90 1.90 1z91A1 ARG 86 HB3 -0.01 -0.10 0.08 -0.04 1.80 1.73 1z91A1 ARG 86 HG2 -0.01 0.04 -0.09 -0.04 1.67 1.56 1z91A1 ARG 86 HG3 -0.01 -0.01 -0.05 -0.04 1.67 1.56 1z91A1 ARG 86 HD2 -0.01 0.02 -0.04 -0.04 3.22 3.14 1z91A1 ARG 86 HD3 -0.01 -0.02 -0.06 -0.04 3.22 3.09 1z91A1 LYS 87 H -0.01 0.12 0.09 -0.55 8.42 8.07 1z91A1 LYS 87 HA -0.00 0.01 0.46 -0.75 4.32 4.03 1z91A1 LYS 87 HB2 -0.00 0.24 -0.02 -0.04 1.87 2.05 1z91A1 LYS 87 HB3 -0.01 -0.06 -0.08 -0.04 1.79 1.60 1z91A1 LYS 87 HG2 -0.00 0.29 -0.24 -0.04 1.46 1.46 1z91A1 LYS 87 HG3 -0.00 -0.01 0.03 -0.04 1.46 1.44 1z91A1 LYS 87 HD2 -0.00 -0.12 -0.12 -0.04 1.69 1.41 1z91A1 LYS 87 HD3 -0.00 -0.04 -0.04 -0.04 1.68 1.56 1z91A1 LYS 87 HE2 -0.00 0.04 -0.11 -0.04 2.99 2.87 1z91A1 LYS 87 HE3 -0.00 -0.03 -0.07 -0.04 2.99 2.85 1z91A1 ARG 88 H -0.01 0.13 0.14 -0.55 8.46 8.18 1z91A1 ARG 88 HA -0.01 0.09 0.58 -0.75 4.34 4.25 1z91A1 ARG 88 HB2 -0.01 -0.04 0.17 -0.04 1.90 1.98 1z91A1 ARG 88 HB3 -0.01 -0.01 0.04 -0.04 1.80 1.78 1z91A1 ARG 88 HG2 -0.01 0.14 0.16 -0.04 1.67 1.92 1z91A1 ARG 88 HG3 -0.01 -0.02 0.11 -0.04 1.67 1.71 1z91A1 ARG 88 HD2 -0.00 -0.05 0.02 -0.04 3.22 3.15 1z91A1 ARG 88 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 1z91A1 SER 89 H -0.01 0.64 0.34 -0.55 8.46 8.89 1z91A1 SER 89 HA -0.01 0.05 0.46 -0.75 4.49 4.24 1z91A1 SER 89 HB2 -0.01 -0.03 -0.04 -0.04 3.95 3.83 1z91A1 SER 89 HB3 -0.01 0.31 0.08 -0.04 3.93 4.27 1z91A1 GLU 90 H -0.01 0.18 0.16 -0.55 8.60 8.38 1z91A1 GLU 90 HA -0.00 0.15 0.45 -0.75 4.29 4.12 1z91A1 GLU 90 HB2 -0.00 0.04 0.11 -0.04 2.09 2.20 1z91A1 GLU 90 HB3 -0.00 0.01 -0.01 -0.04 1.99 1.94 1z91A1 GLU 90 HG2 -0.00 0.01 0.01 -0.04 2.34 2.32 1z91A1 GLU 90 HG3 -0.00 0.00 0.07 -0.04 2.34 2.37 1z91A1 GLU 91 H -0.01 0.01 -0.15 -0.55 8.60 7.91 1z91A1 GLU 91 HA -0.01 0.15 0.48 -0.75 4.29 4.16 1z91A1 GLU 91 HB2 -0.01 0.02 0.05 -0.04 2.09 2.11 1z91A1 GLU 91 HB3 -0.01 -0.06 0.01 -0.04 1.99 1.89 1z91A1 GLU 91 HG2 -0.01 0.03 0.07 -0.04 2.34 2.39 1z91A1 GLU 91 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.29 1z91A1 ASP 92 H -0.01 0.08 -0.66 -0.55 8.40 7.27 1z91A1 ASP 92 HA -0.01 0.13 0.53 -0.75 4.63 4.53 1z91A1 ASP 92 HB2 -0.01 0.18 -0.23 -0.04 2.71 2.60 1z91A1 ASP 92 HB3 -0.01 -0.07 0.01 -0.04 2.70 2.58 1z91A1 GLU 93 H -0.01 0.21 0.03 -0.55 8.60 8.28 1z91A1 GLU 93 HA -0.01 0.23 0.40 -0.75 4.29 4.17 1z91A1 GLU 93 HB2 -0.01 -0.03 0.08 -0.04 2.09 2.09 1z91A1 GLU 93 HB3 -0.01 -0.00 0.09 -0.04 1.99 2.03 1z91A1 GLU 93 HG2 -0.01 0.06 0.04 -0.04 2.34 2.39 1z91A1 GLU 93 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 1z91A1 ARG 94 H -0.01 -0.03 -0.76 -0.55 8.46 7.11 1z91A1 ARG 94 HA -0.01 0.10 0.43 -0.75 4.34 4.11 1z91A1 ARG 94 HB2 -0.01 -0.00 -0.01 -0.04 1.90 1.84 1z91A1 ARG 94 HB3 -0.01 0.00 0.14 -0.04 1.80 1.89 1z91A1 ARG 94 HG2 -0.01 0.03 -0.02 -0.04 1.67 1.64 1z91A1 ARG 94 HG3 -0.01 -0.08 -0.03 -0.04 1.67 1.51 1z91A1 ARG 94 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 1z91A1 ARG 94 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.18 1z91A1 SER 95 H -0.01 0.50 -0.23 -0.55 8.46 8.17 1z91A1 SER 95 HA -0.01 0.16 0.91 -0.75 4.49 4.79 1z91A1 SER 95 HB2 -0.02 -0.15 0.14 -0.04 3.95 3.88 1z91A1 SER 95 HB3 -0.02 0.04 -0.10 -0.04 3.93 3.81 1z91A1 VAL 96 H -0.02 0.06 0.24 -0.55 8.24 7.98 1z91A1 VAL 96 HA -0.01 0.23 1.10 -0.75 4.13 4.69 1z91A1 VAL 96 HB -0.02 -0.10 0.12 -0.04 2.12 2.08 1z91A1 VAL 96 HG13 -0.01 0.01 -0.22 -0.04 0.97 0.71 1z91A1 VAL 96 HG23 -0.01 0.01 -0.18 -0.04 0.95 0.73 1z91A1 LEU 97 H -0.01 0.70 0.26 -0.55 8.37 8.77 1z91A1 LEU 97 HA -0.02 0.13 0.77 -0.75 4.35 4.48 1z91A1 LEU 97 HB2 -0.01 0.09 0.03 -0.04 1.64 1.70 1z91A1 LEU 97 HB3 -0.01 0.04 -0.15 -0.04 1.64 1.48 1z91A1 LEU 97 HG -0.01 -0.04 -0.11 -0.04 1.64 1.44 1z91A1 LEU 97 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.80 1z91A1 LEU 97 HD23 -0.02 -0.02 -0.26 -0.04 0.89 0.56 1z91A1 ILE 98 H -0.02 0.74 0.28 -0.55 8.25 8.71 1z91A1 ILE 98 HA -0.02 0.25 1.02 -0.75 4.18 4.67 1z91A1 ILE 98 HB -0.03 0.04 0.14 -0.04 1.89 2.00 1z91A1 ILE 98 HG12 -0.02 -0.01 -0.18 -0.04 1.49 1.23 1z91A1 ILE 98 HG13 -0.02 -0.07 -0.34 -0.04 1.21 0.74 1z91A1 ILE 98 HG23 -0.04 -0.00 -0.15 -0.04 0.93 0.70 1z91A1 ILE 98 HD13 -0.03 -0.01 -0.11 -0.04 0.88 0.68 1z91A1 SER 99 H -0.01 0.52 0.26 -0.55 8.46 8.69 1z91A1 SER 99 HA -0.00 0.36 0.99 -0.75 4.49 5.08 1z91A1 SER 99 HB2 -0.00 -0.08 -0.02 -0.04 3.95 3.81 1z91A1 SER 99 HB3 -0.00 -0.00 0.01 -0.04 3.93 3.90 1z91A1 LEU 100 H 0.01 0.25 0.25 -0.55 8.37 8.34 1z91A1 LEU 100 HA -0.01 0.20 0.94 -0.75 4.35 4.73 1z91A1 LEU 100 HB2 -0.01 0.05 0.07 -0.04 1.64 1.71 1z91A1 LEU 100 HB3 0.04 -0.04 0.11 -0.04 1.64 1.71 1z91A1 LEU 100 HG 0.09 0.05 -0.04 -0.04 1.64 1.70 1z91A1 LEU 100 HD13 -0.08 0.07 0.01 -0.04 0.93 0.88 1z91A1 LEU 100 HD23 0.22 0.01 -0.23 -0.04 0.89 0.86 1z91A1 THR 101 H 0.03 0.50 0.16 -0.55 8.28 8.42 1z91A1 THR 101 HA 0.02 0.19 0.65 -0.75 4.39 4.50 1z91A1 THR 101 HB 0.03 -0.08 0.14 -0.04 4.32 4.37 1z91A1 THR 101 HG23 0.01 0.02 -0.32 -0.04 1.22 0.89 1z91A1 GLU 102 H 0.03 0.24 0.17 -0.55 8.60 8.49 1z91A1 GLU 102 HA 0.05 0.12 0.45 -0.75 4.29 4.15 1z91A1 GLU 102 HB2 0.02 0.03 0.14 -0.04 2.09 2.25 1z91A1 GLU 102 HB3 0.02 0.04 0.06 -0.04 1.99 2.07 1z91A1 GLU 102 HG2 0.02 -0.01 0.12 -0.04 2.34 2.43 1z91A1 GLU 102 HG3 0.02 0.02 0.09 -0.04 2.34 2.43 1z91A1 ASP 103 H 0.04 0.06 -0.39 -0.55 8.40 7.57 1z91A1 ASP 103 HA 0.04 0.13 0.64 -0.75 4.63 4.69 1z91A1 ASP 103 HB2 0.03 -0.04 0.09 -0.04 2.71 2.75 1z91A1 ASP 103 HB3 0.04 0.30 0.14 -0.04 2.70 3.14 1z91A1 GLY 104 H 0.07 0.09 -0.08 -0.55 8.43 7.96 1z91A1 GLY 104 HA2 0.16 0.11 0.60 -0.51 4.01 4.36 1z91A1 GLY 104 HA3 0.10 0.18 0.46 -0.51 4.01 4.24 1z91A1 ALA 105 H 0.13 0.34 -0.14 -0.55 8.40 8.18 1z91A1 ALA 105 HA 0.35 0.12 0.53 -0.75 4.34 4.60 1z91A1 ALA 105 HB3 0.10 0.01 0.04 -0.04 1.41 1.52 1z91A1 LEU 106 H 0.07 0.25 -0.41 -0.55 8.37 7.73 1z91A1 LEU 106 HA -0.03 0.08 0.60 -0.75 4.35 4.25 1z91A1 LEU 106 HB2 0.02 0.33 0.23 -0.04 1.64 2.18 1z91A1 LEU 106 HB3 0.02 0.05 0.04 -0.04 1.64 1.72 1z91A1 LEU 106 HG -0.01 -0.03 0.10 -0.04 1.64 1.66 1z91A1 LEU 106 HD13 0.01 -0.00 0.04 -0.04 0.93 0.94 1z91A1 LEU 106 HD23 -0.01 -0.02 0.08 -0.04 0.89 0.90 1z91A1 LEU 107 H 0.13 0.21 -0.58 -0.55 8.37 7.58 1z91A1 LEU 107 HA 0.05 0.08 0.48 -0.75 4.35 4.21 1z91A1 LEU 107 HB2 0.21 0.19 0.17 -0.04 1.64 2.16 1z91A1 LEU 107 HB3 0.44 0.03 -0.04 -0.04 1.64 2.03 1z91A1 LEU 107 HG 0.11 0.03 0.06 -0.04 1.64 1.80 1z91A1 LEU 107 HD13 0.19 0.01 0.02 -0.04 0.93 1.10 1z91A1 LEU 107 HD23 0.15 -0.02 0.07 -0.04 0.89 1.04 1z91A1 LYS 108 H -0.22 0.26 -0.48 -0.55 8.42 7.43 1z91A1 LYS 108 HA -1.36 0.03 0.39 -0.75 4.32 2.63 1z91A1 LYS 108 HB2 -2.02 0.06 0.12 -0.04 1.87 -0.01 1z91A1 LYS 108 HB3 -0.64 0.13 0.05 -0.04 1.79 1.29 1z91A1 LYS 108 HG2 -0.70 -0.08 -0.03 -0.04 1.46 0.61 1z91A1 LYS 108 HG3 -1.82 -0.02 0.05 -0.04 1.46 -0.38 1z91A1 LYS 108 HD2 -0.57 0.04 0.06 -0.04 1.69 1.18 1z91A1 LYS 108 HD3 -0.38 0.01 0.01 -0.04 1.68 1.28 1z91A1 LYS 108 HE2 -0.14 -0.01 -0.01 -0.04 2.99 2.79 1z91A1 LYS 108 HE3 -0.11 0.06 0.00 -0.04 2.99 2.91 1z91A1 GLU 109 H -0.20 0.27 -0.50 -0.55 8.60 7.63 1z91A1 GLU 109 HA -0.15 0.02 0.37 -0.75 4.29 3.77 1z91A1 GLU 109 HB2 -0.08 0.30 0.15 -0.04 2.09 2.42 1z91A1 GLU 109 HB3 -0.06 0.01 -0.06 -0.04 1.99 1.84 1z91A1 GLU 109 HG2 -0.05 -0.01 0.04 -0.04 2.34 2.28 1z91A1 GLU 109 HG3 -0.07 -0.04 0.07 -0.04 2.34 2.26 1z91A1 LYS 110 H -0.08 0.33 -0.31 -0.55 8.42 7.80 1z91A1 LYS 110 HA -0.04 0.19 0.93 -0.75 4.32 4.65 1z91A1 LYS 110 HB2 0.00 -0.01 0.17 -0.04 1.87 2.00 1z91A1 LYS 110 HB3 -0.01 -0.02 0.04 -0.04 1.79 1.76 1z91A1 LYS 110 HG2 -0.01 -0.02 0.08 -0.04 1.46 1.47 1z91A1 LYS 110 HG3 0.03 0.06 0.03 -0.04 1.46 1.54 1z91A1 LYS 110 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 1z91A1 LYS 110 HD3 0.02 -0.00 0.01 -0.04 1.68 1.67 1z91A1 LYS 110 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.88 1z91A1 LYS 110 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1z91A1 ALA 111 H -0.15 0.41 -0.27 -0.55 8.40 7.85 1z91A1 ALA 111 HA 0.08 0.17 0.91 -0.75 4.34 4.74 1z91A1 ALA 111 HB3 0.10 0.03 0.05 -0.04 1.41 1.55 1z91A1 VAL 112 H -0.14 0.38 0.04 -0.55 8.24 7.97 1z91A1 VAL 112 HA -0.05 0.03 0.31 -0.75 4.13 3.66 1z91A1 VAL 112 HB -0.13 0.13 0.15 -0.04 2.12 2.22 1z91A1 VAL 112 HG13 -0.05 0.01 -0.11 -0.04 0.97 0.78 1z91A1 VAL 112 HG23 -0.06 -0.02 0.05 -0.04 0.95 0.88 1z91A1 ASP 113 H -0.01 0.09 -0.72 -0.55 8.40 7.22 1z91A1 ASP 113 HA -0.00 0.13 0.85 -0.75 4.63 4.85 1z91A1 ASP 113 HB2 -0.01 0.08 -0.05 -0.04 2.71 2.69 1z91A1 ASP 113 HB3 -0.01 -0.04 0.06 -0.04 2.70 2.67 1z91A1 ILE 114 H 0.04 0.71 0.04 -0.55 8.25 8.50 1z91A1 ILE 114 HA -0.03 -0.00 0.41 -0.75 4.18 3.80 1z91A1 ILE 114 HB 0.16 0.17 0.17 -0.04 1.89 2.35 1z91A1 ILE 114 HG12 -0.04 -0.05 0.07 -0.04 1.49 1.43 1z91A1 ILE 114 HG13 0.04 0.04 0.18 -0.04 1.21 1.43 1z91A1 ILE 114 HG23 -0.13 -0.02 -0.16 -0.04 0.93 0.58 1z91A1 ILE 114 HD13 -0.02 -0.00 -0.02 -0.04 0.88 0.80 1z91A1 PRO 115 HA 0.07 0.04 0.40 -0.51 4.44 4.44 1z91A1 PRO 115 HB2 0.05 0.01 0.04 -0.04 2.28 2.34 1z91A1 PRO 115 HB3 0.09 0.02 0.00 -0.04 2.02 2.09 1z91A1 PRO 115 HG2 0.12 0.08 -0.02 -0.04 2.03 2.18 1z91A1 PRO 115 HG3 0.24 0.01 -0.02 -0.04 2.03 2.22 1z91A1 PRO 115 HD2 0.07 0.22 -0.32 -0.04 3.68 3.61 1z91A1 PRO 115 HD3 0.19 0.17 0.05 -0.04 3.65 4.02 1z91A1 GLY 116 H 0.01 0.23 -0.13 -0.55 8.43 8.00 1z91A1 GLY 116 HA2 -0.00 0.01 0.38 -0.51 4.01 3.89 1z91A1 GLY 116 HA3 -0.01 0.05 0.29 -0.51 4.01 3.84 1z91A1 THR 117 H -0.02 0.48 -0.26 -0.55 8.28 7.93 1z91A1 THR 117 HA -0.04 0.01 0.39 -0.75 4.39 4.00 1z91A1 THR 117 HB -0.07 0.12 0.23 -0.04 4.32 4.56 1z91A1 THR 117 HG23 -0.06 -0.01 -0.08 -0.04 1.22 1.02 1z91A1 ILE 118 H -0.11 0.62 0.09 -0.55 8.25 8.31 1z91A1 ILE 118 HA -0.14 0.03 0.43 -0.75 4.18 3.74 1z91A1 ILE 118 HB -0.20 0.04 0.11 -0.04 1.89 1.80 1z91A1 ILE 118 HG12 -0.34 0.05 0.10 -0.04 1.49 1.27 1z91A1 ILE 118 HG13 -0.28 0.14 0.17 -0.04 1.21 1.21 1z91A1 ILE 118 HG23 -0.31 -0.01 -0.11 -0.04 0.93 0.46 1z91A1 ILE 118 HD13 -1.22 -0.03 -0.05 -0.04 0.88 -0.47 1z91A1 LEU 119 H -0.04 0.64 -0.19 -0.55 8.37 8.23 1z91A1 LEU 119 HA -0.01 -0.01 0.45 -0.75 4.35 4.02 1z91A1 LEU 119 HB2 -0.00 0.13 0.11 -0.04 1.64 1.83 1z91A1 LEU 119 HB3 -0.00 -0.07 0.05 -0.04 1.64 1.58 1z91A1 LEU 119 HG 0.02 0.09 0.03 -0.04 1.64 1.75 1z91A1 LEU 119 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.77 1z91A1 LEU 119 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.84 1z91A1 GLY 120 H -0.04 0.50 -0.41 -0.55 8.43 7.94 1z91A1 GLY 120 HA2 -0.02 0.06 0.68 -0.51 4.01 4.22 1z91A1 GLY 120 HA3 -0.02 0.05 0.36 -0.51 4.01 3.88 1z91A1 LEU 121 H -0.05 0.31 -0.11 -0.55 8.37 7.98 1z91A1 LEU 121 HA -0.03 0.06 0.61 -0.75 4.35 4.23 1z91A1 LEU 121 HB2 -0.08 0.12 0.17 -0.04 1.64 1.81 1z91A1 LEU 121 HB3 -0.06 -0.05 0.15 -0.04 1.64 1.64 1z91A1 LEU 121 HG -0.06 0.31 -0.08 -0.04 1.64 1.77 1z91A1 LEU 121 HD13 -0.09 -0.02 -0.02 -0.04 0.93 0.76 1z91A1 LEU 121 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.76 1z91A1 SER 122 H -0.03 0.25 -0.39 -0.55 8.46 7.74 1z91A1 SER 122 HA -0.03 0.13 0.60 -0.75 4.49 4.43 1z91A1 SER 122 HB2 -0.01 -0.05 0.13 -0.04 3.95 3.98 1z91A1 SER 122 HB3 -0.02 0.11 0.10 -0.04 3.93 4.08 1z91A1 LYS 123 H -0.02 0.28 -0.60 -0.55 8.42 7.52 1z91A1 LYS 123 HA -0.01 0.07 0.24 -0.75 4.32 3.86 1z91A1 LYS 123 HB2 -0.01 0.20 -0.24 -0.04 1.87 1.78 1z91A1 LYS 123 HB3 -0.01 -0.09 0.12 -0.04 1.79 1.76 1z91A1 LYS 123 HG2 -0.02 0.12 -0.25 -0.04 1.46 1.27 1z91A1 LYS 123 HG3 -0.01 -0.06 -0.07 -0.04 1.46 1.28 1z91A1 LYS 123 HD2 -0.01 -0.08 0.03 -0.04 1.69 1.59 1z91A1 LYS 123 HD3 -0.01 0.09 0.06 -0.04 1.68 1.78 1z91A1 LYS 123 HE2 -0.02 0.08 0.02 -0.04 2.99 3.03 1z91A1 LYS 123 HE3 -0.01 -0.07 0.01 -0.04 2.99 2.88 1z91A1 GLN 124 H -0.01 0.04 -0.92 -0.55 8.47 7.03 1z91A1 GLN 124 HA -0.00 0.06 0.69 -0.75 4.36 4.35 1z91A1 GLN 124 HB2 -0.00 0.08 0.02 -0.04 2.15 2.20 1z91A1 GLN 124 HB3 -0.00 -0.07 -0.08 -0.04 2.02 1.82 1z91A1 GLN 124 HG2 -0.00 -0.03 -0.05 -0.04 2.40 2.28 1z91A1 GLN 124 HG3 -0.00 -0.08 0.01 -0.04 2.39 2.28 1z91A1 GLN 124 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.91 1z91A1 GLN 124 HE22 -0.00 -0.07 -0.01 -0.04 7.69 7.57 1z91A1 SER 125 H -0.00 0.18 0.19 -0.55 8.46 8.29 1z91A1 SER 125 HA -0.00 0.24 0.79 -0.75 4.49 4.77 1z91A1 SER 125 HB2 -0.00 0.10 -0.32 -0.04 3.95 3.69 1z91A1 SER 125 HB3 -0.00 -0.04 -0.04 -0.04 3.93 3.81 1z91A1 GLY 126 H -0.00 0.22 0.16 -0.55 8.43 8.27 1z91A1 GLY 126 HA2 0.00 0.12 0.36 -0.51 4.01 3.98 1z91A1 GLY 126 HA3 0.00 0.07 0.59 -0.51 4.01 4.17 1z91A1 GLU 127 H 0.00 0.23 0.23 -0.55 8.60 8.51 1z91A1 GLU 127 HA 0.01 0.14 0.65 -0.75 4.29 4.33 1z91A1 GLU 127 HB2 0.01 0.05 0.07 -0.04 2.09 2.18 1z91A1 GLU 127 HB3 0.01 0.03 0.12 -0.04 1.99 2.11 1z91A1 GLU 127 HG2 0.00 0.00 0.07 -0.04 2.34 2.37 1z91A1 GLU 127 HG3 0.00 0.07 0.03 -0.04 2.34 2.40 1z91A1 ASP 128 H 0.00 0.24 -0.12 -0.55 8.40 7.97 1z91A1 ASP 128 HA 0.01 0.08 0.42 -0.75 4.63 4.38 1z91A1 ASP 128 HB2 0.00 0.17 0.10 -0.04 2.71 2.94 1z91A1 ASP 128 HB3 0.00 0.03 0.05 -0.04 2.70 2.74 1z91A1 LEU 129 H 0.01 0.22 -0.51 -0.55 8.37 7.54 1z91A1 LEU 129 HA 0.01 0.10 0.40 -0.75 4.35 4.11 1z91A1 LEU 129 HB2 0.01 0.01 -0.17 -0.04 1.64 1.45 1z91A1 LEU 129 HB3 0.01 0.06 -0.11 -0.04 1.64 1.55 1z91A1 LEU 129 HG 0.01 -0.04 0.00 -0.04 1.64 1.58 1z91A1 LEU 129 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 1z91A1 LEU 129 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.77 1z91A1 LYS 130 H 0.01 0.10 -0.29 -0.55 8.42 7.69 1z91A1 LYS 130 HA 0.01 0.08 0.40 -0.75 4.32 4.06 1z91A1 LYS 130 HB2 0.01 -0.02 0.18 -0.04 1.87 2.00 1z91A1 LYS 130 HB3 0.01 0.01 0.01 -0.04 1.79 1.78 1z91A1 LYS 130 HG2 0.00 0.03 0.02 -0.04 1.46 1.47 1z91A1 LYS 130 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 1z91A1 LYS 130 HD2 0.00 -0.08 -0.01 -0.04 1.69 1.57 1z91A1 LYS 130 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 1z91A1 LYS 130 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1z91A1 LYS 130 HE3 0.00 0.04 -0.02 -0.04 2.99 2.97 1z91A1 GLN 131 H 0.01 0.63 -0.19 -0.55 8.47 8.38 1z91A1 GLN 131 HA 0.02 0.07 0.62 -0.75 4.36 4.32 1z91A1 GLN 131 HB2 0.02 -0.03 0.02 -0.04 2.15 2.12 1z91A1 GLN 131 HB3 0.01 -0.02 0.06 -0.04 2.02 2.04 1z91A1 GLN 131 HG2 0.01 0.26 0.20 -0.04 2.40 2.83 1z91A1 GLN 131 HG3 0.01 0.08 0.05 -0.04 2.39 2.49 1z91A1 GLN 131 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.91 1z91A1 GLN 131 HE22 0.01 0.02 0.03 -0.04 7.69 7.71 1z91A1 LEU 132 H 0.01 0.50 -0.14 -0.55 8.37 8.19 1z91A1 LEU 132 HA 0.02 0.00 0.39 -0.75 4.35 4.01 1z91A1 LEU 132 HB2 0.01 0.11 0.17 -0.04 1.64 1.89 1z91A1 LEU 132 HB3 0.02 0.04 0.19 -0.04 1.64 1.84 1z91A1 LEU 132 HG 0.02 -0.00 -0.18 -0.04 1.64 1.43 1z91A1 LEU 132 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 1z91A1 LEU 132 HD23 0.01 0.00 -0.03 -0.04 0.89 0.83 1z91A1 LYS 133 H 0.02 0.63 -0.14 -0.55 8.42 8.38 1z91A1 LYS 133 HA 0.04 0.01 0.35 -0.75 4.32 3.96 1z91A1 LYS 133 HB2 0.02 0.10 0.12 -0.04 1.87 2.07 1z91A1 LYS 133 HB3 0.02 -0.03 -0.06 -0.04 1.79 1.68 1z91A1 LYS 133 HG2 0.03 -0.03 0.00 -0.04 1.46 1.42 1z91A1 LYS 133 HG3 0.02 0.08 0.05 -0.04 1.46 1.57 1z91A1 LYS 133 HD2 0.01 -0.02 -0.10 -0.04 1.69 1.54 1z91A1 LYS 133 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 1z91A1 LYS 133 HE2 0.04 -0.00 -0.05 -0.04 2.99 2.94 1z91A1 LYS 133 HE3 0.03 -0.00 -0.06 -0.04 2.99 2.92 1z91A1 SER 134 H 0.03 0.48 -0.22 -0.55 8.46 8.21 1z91A1 SER 134 HA 0.08 -0.01 0.38 -0.75 4.49 4.18 1z91A1 SER 134 HB2 0.03 0.09 0.18 -0.04 3.95 4.21 1z91A1 SER 134 HB3 0.03 0.04 0.23 -0.04 3.93 4.19 1z91A1 ALA 135 H 0.04 0.75 -0.10 -0.55 8.40 8.54 1z91A1 ALA 135 HA 0.04 -0.02 0.47 -0.75 4.34 4.07 1z91A1 ALA 135 HB3 0.02 0.02 0.11 -0.04 1.41 1.51 1z91A1 LEU 136 H 0.05 0.61 -0.09 -0.55 8.37 8.39 1z91A1 LEU 136 HA 0.02 -0.02 0.42 -0.75 4.35 4.01 1z91A1 LEU 136 HB2 0.06 0.12 0.16 -0.04 1.64 1.93 1z91A1 LEU 136 HB3 0.04 -0.05 0.00 -0.04 1.64 1.59 1z91A1 LEU 136 HG 0.02 0.16 0.03 -0.04 1.64 1.81 1z91A1 LEU 136 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 1z91A1 LEU 136 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.83 1z91A1 TYR 137 H 0.17 0.63 -0.14 -0.55 8.29 8.40 1z91A1 TYR 137 HA 0.01 0.03 0.44 -0.75 4.56 4.28 1z91A1 TYR 137 HB2 0.02 0.03 0.07 -0.04 3.06 3.13 1z91A1 TYR 137 HB3 0.02 0.12 0.10 -0.04 2.98 3.17 1z91A1 TYR 137 HD2 0.02 0.00 -0.04 -0.04 7.15 7.09 1z91A1 TYR 137 HE2 0.03 -0.00 -0.04 -0.04 6.85 6.80 1z91A1 THR 138 H 0.08 0.46 -0.14 -0.55 8.28 8.13 1z91A1 THR 138 HA -0.11 0.04 0.43 -0.75 4.39 4.00 1z91A1 THR 138 HB 0.02 0.12 0.21 -0.04 4.32 4.63 1z91A1 THR 138 HG23 -0.01 -0.02 -0.12 -0.04 1.22 1.03 1z91A1 LEU 139 H -0.01 0.63 -0.10 -0.55 8.37 8.34 1z91A1 LEU 139 HA -0.03 -0.01 0.40 -0.75 4.35 3.96 1z91A1 LEU 139 HB2 -0.00 0.16 0.16 -0.04 1.64 1.91 1z91A1 LEU 139 HB3 -0.02 0.10 0.14 -0.04 1.64 1.82 1z91A1 LEU 139 HG -0.01 -0.03 0.01 -0.04 1.64 1.58 1z91A1 LEU 139 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.82 1z91A1 LEU 139 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 1z91A1 LEU 140 H -0.05 0.69 -0.10 -0.55 8.37 8.36 1z91A1 LEU 140 HA -0.10 -0.04 0.29 -0.75 4.35 3.75 1z91A1 LEU 140 HB2 -0.03 0.03 0.12 -0.04 1.64 1.72 1z91A1 LEU 140 HB3 -0.08 0.09 0.14 -0.04 1.64 1.76 1z91A1 LEU 140 HG -0.12 0.02 -0.18 -0.04 1.64 1.32 1z91A1 LEU 140 HD13 -0.12 -0.02 -0.00 -0.04 0.93 0.75 1z91A1 LEU 140 HD23 0.10 -0.02 -0.05 -0.04 0.89 0.88 1z91A1 GLU 141 H -0.22 0.44 -0.44 -0.55 8.60 7.83 1z91A1 GLU 141 HA -0.11 0.03 0.41 -0.75 4.29 3.86 1z91A1 GLU 141 HB2 -0.22 0.08 0.17 -0.04 2.09 2.08 1z91A1 GLU 141 HB3 -0.15 -0.07 0.01 -0.04 1.99 1.74 1z91A1 GLU 141 HG2 -0.98 0.31 0.07 -0.04 2.34 1.70 1z91A1 GLU 141 HG3 -0.64 -0.11 -0.03 -0.04 2.34 1.52 1z91A1 THR 142 H -0.07 0.52 -0.12 -0.55 8.28 8.05 1z91A1 THR 142 HA -0.01 -0.00 0.44 -0.75 4.39 4.07 1z91A1 THR 142 HB -0.02 0.09 0.22 -0.04 4.32 4.57 1z91A1 THR 142 HG23 -0.00 -0.04 -0.07 -0.04 1.22 1.07 1z91A1 LEU 143 H -0.03 0.58 -0.08 -0.55 8.37 8.29 1z91A1 LEU 143 HA 0.03 -0.01 0.38 -0.75 4.35 4.00 1z91A1 LEU 143 HB2 -0.06 0.10 0.05 -0.04 1.64 1.70 1z91A1 LEU 143 HB3 0.01 -0.07 0.17 -0.04 1.64 1.70 1z91A1 LEU 143 HG -0.02 0.12 0.03 -0.04 1.64 1.72 1z91A1 LEU 143 HD13 -0.03 -0.03 -0.03 -0.04 0.93 0.80 1z91A1 LEU 143 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 1z91A1 HIS 144 H 0.09 0.39 -1.50 -0.55 8.41 6.85 1z91A1 HIS 144 HA 0.01 0.08 0.52 -0.75 4.63 4.48 1z91A1 HIS 144 HB2 -0.02 0.20 -0.09 -0.04 3.26 3.32 1z91A1 HIS 144 HB3 -0.01 -0.08 0.06 -0.04 3.20 3.12 1z91A1 HIS 144 HD2 0.04 0.21 0.20 -0.04 6.97 7.37 1z91A1 HIS 144 HE1 0.02 -0.05 -0.02 -0.04 7.75 7.65