============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 14 0.900 -3.141 8.682 52.940 -99.200 -91.000 TRP 21 1.040 -11.218 8.495 50.058 -99.200 -91.000 TRP6 21 1.020 -13.333 7.467 50.166 -99.200 -91.000 PHE 38 1.000 -6.699 22.209 69.309 -99.200 -91.000 TYR 69 0.840 -23.301 18.319 63.878 -99.200 -91.000 HIS 70 0.900 -24.389 19.978 68.678 -99.200 -91.000 TYR 74 0.840 -18.605 27.576 61.814 -99.200 -91.000 PHE 80 1.000 -12.531 14.016 53.753 -99.200 -91.000 TYR 81 0.840 -17.084 15.732 61.334 -99.200 -91.000 PHE 83 1.000 -14.393 11.270 63.325 -99.200 -91.000 HIS 87 0.900 -12.129 2.966 70.612 -99.200 -91.000 TRP 109 1.040 -0.059 -5.403 63.026 -99.200 -91.000 TRP6 109 1.020 2.019 -5.309 64.149 -99.200 -91.000 PHE 130 1.000 -14.912 0.241 63.298 -99.200 -91.000 PHE 162 1.000 -16.245 -17.276 70.110 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nrzC1 MET 2 HA -0.05 0.08 0.22 -0.75 4.52 4.02 1nrzC1 MET 2 HB2 -0.33 -0.03 0.05 -0.04 2.15 1.80 1nrzC1 MET 2 HB3 -0.04 -0.14 -0.20 -0.04 2.03 1.61 1nrzC1 MET 2 HG2 -0.02 -0.00 -0.03 -0.04 2.63 2.54 1nrzC1 MET 2 HG3 -0.03 0.09 -0.01 -0.04 2.56 2.56 1nrzC1 MET 2 HE3 -0.20 -0.01 -0.16 -0.04 2.10 1.69 1nrzC1 GLN 3 H -0.03 0.64 0.13 -0.55 8.47 8.67 1nrzC1 GLN 3 HA 0.01 0.10 0.88 -0.75 4.36 4.60 1nrzC1 GLN 3 HB2 -0.01 0.06 0.05 -0.04 2.15 2.21 1nrzC1 GLN 3 HB3 -0.01 -0.06 0.14 -0.04 2.02 2.05 1nrzC1 GLN 3 HG2 0.01 -0.01 -0.19 -0.04 2.40 2.17 1nrzC1 GLN 3 HG3 0.01 0.00 0.04 -0.04 2.39 2.40 1nrzC1 GLN 3 HE21 0.01 -0.03 0.00 -0.04 6.97 6.91 1nrzC1 GLN 3 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 1nrzC1 ILE 4 H 0.05 0.24 0.10 -0.55 8.25 8.09 1nrzC1 ILE 4 HA -0.10 0.09 0.76 -0.75 4.18 4.18 1nrzC1 ILE 4 HB 0.06 0.06 0.22 -0.04 1.89 2.20 1nrzC1 ILE 4 HG12 -0.33 -0.07 -0.11 -0.04 1.49 0.94 1nrzC1 ILE 4 HG13 0.10 0.06 -0.17 -0.04 1.21 1.16 1nrzC1 ILE 4 HG23 -0.01 -0.04 -0.17 -0.04 0.93 0.67 1nrzC1 ILE 4 HD13 0.25 0.04 -0.11 -0.04 0.88 1.02 1nrzC1 THR 5 H -0.02 0.47 0.41 -0.55 8.28 8.58 1nrzC1 THR 5 HA 0.01 0.11 0.67 -0.75 4.39 4.42 1nrzC1 THR 5 HB -0.00 0.05 0.15 -0.04 4.32 4.48 1nrzC1 THR 5 HG23 0.00 0.02 -0.01 -0.04 1.22 1.19 1nrzC1 LEU 6 H -0.00 0.35 0.21 -0.55 8.37 8.38 1nrzC1 LEU 6 HA -0.02 0.12 0.65 -0.75 4.35 4.34 1nrzC1 LEU 6 HB2 -0.20 0.07 -0.24 -0.04 1.64 1.23 1nrzC1 LEU 6 HB3 -0.44 -0.11 0.03 -0.04 1.64 1.08 1nrzC1 LEU 6 HG -0.06 0.09 -0.02 -0.04 1.64 1.61 1nrzC1 LEU 6 HD13 -0.98 -0.00 -0.14 -0.04 0.93 -0.23 1nrzC1 LEU 6 HD23 -0.22 -0.02 -0.09 -0.04 0.89 0.51 1nrzC1 ALA 7 H 0.03 0.29 0.16 -0.55 8.40 8.33 1nrzC1 ALA 7 HA 0.35 0.14 0.86 -0.75 4.34 4.92 1nrzC1 ALA 7 HB3 0.28 0.03 0.08 -0.04 1.41 1.77 1nrzC1 ARG 8 H 0.29 0.68 0.24 -0.55 8.46 9.12 1nrzC1 ARG 8 HA -0.02 0.37 1.14 -0.75 4.34 5.08 1nrzC1 ARG 8 HB2 -0.37 0.02 -0.11 -0.04 1.90 1.39 1nrzC1 ARG 8 HB3 0.10 0.06 0.03 -0.04 1.80 1.96 1nrzC1 ARG 8 HG2 -0.06 -0.12 -0.51 -0.04 1.67 0.94 1nrzC1 ARG 8 HG3 -0.24 0.02 -0.17 -0.04 1.67 1.24 1nrzC1 ARG 8 HD2 -1.34 0.04 -0.11 -0.04 3.22 1.77 1nrzC1 ARG 8 HD3 -0.32 -0.00 -0.10 -0.04 3.22 2.75 1nrzC1 ILE 9 H 0.03 0.68 0.35 -0.55 8.25 8.76 1nrzC1 ILE 9 HA 0.15 0.18 0.82 -0.75 4.18 4.57 1nrzC1 ILE 9 HB 0.08 -0.07 0.20 -0.04 1.89 2.06 1nrzC1 ILE 9 HG12 0.03 -0.05 -0.26 -0.04 1.49 1.18 1nrzC1 ILE 9 HG13 0.04 0.09 -0.16 -0.04 1.21 1.14 1nrzC1 ILE 9 HG23 0.08 -0.03 -0.40 -0.04 0.93 0.54 1nrzC1 ILE 9 HD13 0.06 -0.02 -0.24 -0.04 0.88 0.63 1nrzC1 ASP 10 H 0.08 0.73 0.23 -0.55 8.40 8.89 1nrzC1 ASP 10 HA 0.06 0.08 0.78 -0.75 4.63 4.79 1nrzC1 ASP 10 HB2 0.02 0.07 -0.20 -0.04 2.71 2.56 1nrzC1 ASP 10 HB3 0.08 0.05 0.13 -0.04 2.70 2.91 1nrzC1 ASP 11 H 0.04 0.59 0.27 -0.55 8.40 8.75 1nrzC1 ASP 11 HA 0.04 0.06 0.53 -0.75 4.63 4.50 1nrzC1 ASP 11 HB2 0.02 -0.01 0.23 -0.04 2.71 2.90 1nrzC1 ASP 11 HB3 0.03 0.16 0.30 -0.04 2.70 3.15 1nrzC1 ARG 12 H 0.01 0.05 -0.46 -0.55 8.46 7.51 1nrzC1 ARG 12 HA -0.01 0.18 0.74 -0.75 4.34 4.49 1nrzC1 ARG 12 HB2 -0.41 0.01 -0.09 -0.04 1.90 1.38 1nrzC1 ARG 12 HB3 -0.23 0.04 0.01 -0.04 1.80 1.58 1nrzC1 ARG 12 HG2 -0.06 0.05 -0.14 -0.04 1.67 1.48 1nrzC1 ARG 12 HG3 -0.11 -0.08 -0.12 -0.04 1.67 1.32 1nrzC1 ARG 12 HD2 -0.08 -0.01 -0.05 -0.04 3.22 3.05 1nrzC1 ARG 12 HD3 -0.24 0.01 -0.05 -0.04 3.22 2.90 1nrzC1 LEU 13 H 0.07 0.42 -0.31 -0.55 8.37 8.00 1nrzC1 LEU 13 HA 0.04 0.06 0.28 -0.75 4.35 3.97 1nrzC1 LEU 13 HB2 0.03 0.13 -0.25 -0.04 1.64 1.50 1nrzC1 LEU 13 HB3 -0.01 -0.01 0.02 -0.04 1.64 1.60 1nrzC1 LEU 13 HG 0.02 0.03 -0.33 -0.04 1.64 1.32 1nrzC1 LEU 13 HD13 -0.00 -0.02 -0.12 -0.04 0.93 0.75 1nrzC1 LEU 13 HD23 -0.01 0.02 -0.12 -0.04 0.89 0.73 1nrzC1 ILE 14 H 0.03 0.12 0.11 -0.55 8.25 7.97 1nrzC1 ILE 14 HA -0.00 0.07 0.78 -0.75 4.18 4.27 1nrzC1 ILE 14 HB 0.00 -0.00 0.13 -0.04 1.89 1.98 1nrzC1 ILE 14 HG12 -0.10 0.02 -0.14 -0.04 1.49 1.24 1nrzC1 ILE 14 HG13 -0.06 -0.14 -0.08 -0.04 1.21 0.89 1nrzC1 ILE 14 HG23 -0.00 0.02 -0.13 -0.04 0.93 0.78 1nrzC1 ILE 14 HD13 -0.07 0.04 -0.12 -0.04 0.88 0.69 1nrzC1 HIS 15 H -0.18 0.12 -0.01 -0.55 8.41 7.80 1nrzC1 HIS 15 HA 0.03 0.17 0.82 -0.75 4.63 4.90 1nrzC1 HIS 15 HB2 0.04 -0.05 0.02 -0.04 3.26 3.23 1nrzC1 HIS 15 HB3 0.03 0.21 -0.24 -0.04 3.20 3.17 1nrzC1 HIS 15 HD2 0.04 0.19 -0.72 -0.04 6.97 6.44 1nrzC1 HIS 15 HE1 0.10 0.00 -0.03 -0.04 7.75 7.78 1nrzC1 GLY 16 H 0.04 0.25 0.01 -0.55 8.43 8.18 1nrzC1 GLY 16 HA2 0.03 0.14 0.32 -0.51 4.01 3.99 1nrzC1 GLY 16 HA3 0.05 0.03 0.37 -0.51 4.01 3.95 1nrzC1 GLN 17 H 0.03 0.18 0.19 -0.55 8.47 8.31 1nrzC1 GLN 17 HA 0.01 0.09 0.28 -0.75 4.36 3.99 1nrzC1 GLN 17 HB2 0.02 -0.00 0.12 -0.04 2.15 2.25 1nrzC1 GLN 17 HB3 0.00 0.04 0.06 -0.04 2.02 2.09 1nrzC1 GLN 17 HG2 0.01 0.05 0.08 -0.04 2.40 2.50 1nrzC1 GLN 17 HG3 0.02 -0.05 0.15 -0.04 2.39 2.48 1nrzC1 GLN 17 HE21 0.01 0.02 0.02 -0.04 6.97 6.98 1nrzC1 GLN 17 HE22 0.01 0.02 0.03 -0.04 7.69 7.71 1nrzC1 VAL 18 H 0.02 0.17 -0.13 -0.55 8.24 7.75 1nrzC1 VAL 18 HA 0.03 0.01 0.38 -0.75 4.13 3.80 1nrzC1 VAL 18 HB -0.08 0.10 0.09 -0.04 2.12 2.19 1nrzC1 VAL 18 HG13 0.30 -0.00 -0.07 -0.04 0.97 1.15 1nrzC1 VAL 18 HG23 0.11 -0.01 0.05 -0.04 0.95 1.05 1nrzC1 THR 19 H -0.09 0.29 -0.24 -0.55 8.28 7.69 1nrzC1 THR 19 HA 0.28 0.06 0.40 -0.75 4.39 4.38 1nrzC1 THR 19 HB -0.00 0.13 -0.00 -0.04 4.32 4.41 1nrzC1 THR 19 HG23 0.08 0.01 -0.04 -0.04 1.22 1.23 1nrzC1 THR 20 H 0.05 0.31 -0.25 -0.55 8.28 7.85 1nrzC1 THR 20 HA 0.10 0.08 0.45 -0.75 4.39 4.26 1nrzC1 THR 20 HB 0.03 0.07 0.12 -0.04 4.32 4.49 1nrzC1 THR 20 HG23 0.03 0.00 -0.07 -0.04 1.22 1.13 1nrzC1 VAL 21 H 0.02 0.55 -0.08 -0.55 8.24 8.19 1nrzC1 VAL 21 HA -0.05 0.05 0.47 -0.75 4.13 3.84 1nrzC1 VAL 21 HB -0.15 0.09 0.20 -0.04 2.12 2.23 1nrzC1 VAL 21 HG13 -0.30 -0.02 -0.08 -0.04 0.97 0.53 1nrzC1 VAL 21 HG23 -0.06 0.02 0.03 -0.04 0.95 0.89 1nrzC1 TRP 22 H 0.16 0.48 -0.10 -0.55 7.97 7.97 1nrzC1 TRP 22 HA -0.08 -0.00 0.44 -0.75 4.62 4.23 1nrzC1 TRP 22 HB2 0.09 0.13 0.18 -0.04 3.23 3.59 1nrzC1 TRP 22 HB3 -0.21 -0.02 -0.05 -0.04 3.23 2.91 1nrzC1 TRP 22 HD1 0.02 0.07 -0.10 -0.04 7.22 7.17 1nrzC1 TRP 22 HE1 0.03 0.39 0.12 -0.04 10.20 10.70 1nrzC1 TRP 22 HE3 -0.18 0.01 0.00 -0.04 7.59 7.38 1nrzC1 TRP 22 HZ2 0.01 0.08 -0.71 -0.04 7.44 6.78 1nrzC1 TRP 22 HZ3 -0.06 0.05 -0.06 -0.04 7.13 7.02 1nrzC1 TRP 22 HH2 -0.01 0.04 -0.19 -0.04 7.19 6.99 1nrzC1 SER 23 H 0.29 0.56 -0.15 -0.55 8.46 8.61 1nrzC1 SER 23 HA 0.28 -0.02 0.35 -0.75 4.49 4.34 1nrzC1 SER 23 HB2 0.21 -0.00 0.00 -0.04 3.95 4.12 1nrzC1 SER 23 HB3 0.33 0.02 0.08 -0.04 3.93 4.32 1nrzC1 LYS 24 H 0.06 0.49 -0.23 -0.55 8.42 8.18 1nrzC1 LYS 24 HA 0.03 0.04 0.43 -0.75 4.32 4.06 1nrzC1 LYS 24 HB2 -0.02 0.11 0.20 -0.04 1.87 2.12 1nrzC1 LYS 24 HB3 -0.02 -0.04 -0.01 -0.04 1.79 1.68 1nrzC1 LYS 24 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 1nrzC1 LYS 24 HG3 0.02 0.06 0.03 -0.04 1.46 1.53 1nrzC1 LYS 24 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.56 1nrzC1 LYS 24 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.59 1nrzC1 LYS 24 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1nrzC1 LYS 24 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 1nrzC1 VAL 25 H -0.02 0.36 -0.20 -0.55 8.24 7.83 1nrzC1 VAL 25 HA -0.04 0.01 0.40 -0.75 4.13 3.74 1nrzC1 VAL 25 HB 0.00 0.11 0.19 -0.04 2.12 2.38 1nrzC1 VAL 25 HG13 -0.00 -0.01 -0.11 -0.04 0.97 0.80 1nrzC1 VAL 25 HG23 -0.24 0.02 0.02 -0.04 0.95 0.71 1nrzC1 ALA 26 H -0.01 0.53 -0.15 -0.55 8.40 8.22 1nrzC1 ALA 26 HA -0.03 0.07 0.26 -0.75 4.34 3.89 1nrzC1 ALA 26 HB3 -0.13 -0.03 -0.02 -0.04 1.41 1.18 1nrzC1 ASN 27 H 0.02 0.38 -0.36 -0.55 8.53 8.03 1nrzC1 ASN 27 HA 0.03 0.00 0.27 -0.75 4.76 4.31 1nrzC1 ASN 27 HB2 0.01 0.12 -0.11 -0.04 2.88 2.86 1nrzC1 ASN 27 HB3 0.01 0.07 0.07 -0.04 2.79 2.90 1nrzC1 ASN 27 HD21 0.01 -0.08 0.03 -0.04 7.03 6.95 1nrzC1 ASN 27 HD22 0.01 0.00 0.05 -0.04 7.74 7.76 1nrzC1 ALA 28 H 0.07 0.11 -0.20 -0.55 8.40 7.83 1nrzC1 ALA 28 HA 0.03 0.18 0.71 -0.75 4.34 4.51 1nrzC1 ALA 28 HB3 0.08 0.02 -0.28 -0.04 1.41 1.20 1nrzC1 GLN 29 H 0.02 0.37 0.27 -0.55 8.47 8.58 1nrzC1 GLN 29 HA 0.03 0.17 0.72 -0.75 4.36 4.53 1nrzC1 GLN 29 HB2 0.02 0.04 0.21 -0.04 2.15 2.38 1nrzC1 GLN 29 HB3 0.02 -0.03 0.15 -0.04 2.02 2.12 1nrzC1 GLN 29 HG2 0.02 0.04 0.05 -0.04 2.40 2.46 1nrzC1 GLN 29 HG3 0.02 0.01 0.10 -0.04 2.39 2.48 1nrzC1 GLN 29 HE21 0.02 -0.01 0.02 -0.04 6.97 6.97 1nrzC1 GLN 29 HE22 0.02 0.01 0.03 -0.04 7.69 7.71 1nrzC1 ARG 30 H 0.02 0.28 0.15 -0.55 8.46 8.36 1nrzC1 ARG 30 HA -0.00 0.27 1.04 -0.75 4.34 4.89 1nrzC1 ARG 30 HB2 -0.02 0.01 -0.11 -0.04 1.90 1.74 1nrzC1 ARG 30 HB3 -0.04 -0.07 -0.20 -0.04 1.80 1.44 1nrzC1 ARG 30 HG2 -0.04 -0.03 -0.24 -0.04 1.67 1.32 1nrzC1 ARG 30 HG3 -0.02 0.04 -0.09 -0.04 1.67 1.56 1nrzC1 ARG 30 HD2 -0.04 0.01 -0.14 -0.04 3.22 3.01 1nrzC1 ARG 30 HD3 -0.11 -0.02 -0.16 -0.04 3.22 2.89 1nrzC1 ILE 31 H -0.04 0.75 0.32 -0.55 8.25 8.73 1nrzC1 ILE 31 HA -0.14 0.28 1.00 -0.75 4.18 4.57 1nrzC1 ILE 31 HB -0.15 -0.01 0.21 -0.04 1.89 1.90 1nrzC1 ILE 31 HG12 -0.27 0.00 -0.03 -0.04 1.49 1.15 1nrzC1 ILE 31 HG13 -0.03 0.03 -0.14 -0.04 1.21 1.03 1nrzC1 ILE 31 HG23 -0.52 -0.02 -0.17 -0.04 0.93 0.18 1nrzC1 ILE 31 HD13 -0.12 -0.01 -0.07 -0.04 0.88 0.65 1nrzC1 ILE 32 H -0.06 0.55 0.18 -0.55 8.25 8.38 1nrzC1 ILE 32 HA -0.04 0.28 1.09 -0.75 4.18 4.75 1nrzC1 ILE 32 HB 0.21 -0.03 0.05 -0.04 1.89 2.07 1nrzC1 ILE 32 HG12 -0.04 0.02 -0.27 -0.04 1.49 1.16 1nrzC1 ILE 32 HG13 -0.04 -0.00 -0.34 -0.04 1.21 0.79 1nrzC1 ILE 32 HG23 0.03 -0.02 -0.28 -0.04 0.93 0.62 1nrzC1 ILE 32 HD13 -0.02 0.01 -0.17 -0.04 0.88 0.66 1nrzC1 ILE 33 H -0.07 0.71 0.33 -0.55 8.25 8.67 1nrzC1 ILE 33 HA -0.18 0.15 0.87 -0.75 4.18 4.27 1nrzC1 ILE 33 HB -0.05 -0.02 0.23 -0.04 1.89 2.01 1nrzC1 ILE 33 HG12 -0.07 -0.03 -0.07 -0.04 1.49 1.29 1nrzC1 ILE 33 HG13 -0.12 -0.01 -0.05 -0.04 1.21 0.99 1nrzC1 ILE 33 HG23 -0.06 -0.03 -0.20 -0.04 0.93 0.61 1nrzC1 ILE 33 HD13 -0.12 -0.01 -0.24 -0.04 0.88 0.48 1nrzC1 CYS 34 H -0.41 0.68 0.31 -0.55 8.50 8.54 1nrzC1 CYS 34 HA -0.16 0.24 0.76 -0.75 4.58 4.67 1nrzC1 CYS 34 HB2 -0.92 -0.02 0.19 -0.04 2.97 2.17 1nrzC1 CYS 34 HB3 -0.26 -0.08 -0.03 -0.04 2.97 2.55 1nrzC1 ASN 35 H -0.04 0.76 0.16 -0.55 8.53 8.86 1nrzC1 ASN 35 HA 0.00 0.00 0.61 -0.75 4.76 4.62 1nrzC1 ASN 35 HB2 -0.01 0.19 -0.18 -0.04 2.88 2.85 1nrzC1 ASN 35 HB3 0.01 0.01 -0.06 -0.04 2.79 2.71 1nrzC1 ASN 35 HD21 0.03 0.05 0.05 -0.04 7.03 7.12 1nrzC1 ASN 35 HD22 0.04 0.01 0.12 -0.04 7.74 7.86 1nrzC1 ASP 36 H 0.00 0.19 0.19 -0.55 8.40 8.23 1nrzC1 ASP 36 HA -0.01 0.04 0.45 -0.75 4.63 4.36 1nrzC1 ASP 36 HB2 0.00 -0.00 0.16 -0.04 2.71 2.83 1nrzC1 ASP 36 HB3 0.00 0.13 0.01 -0.04 2.70 2.80 1nrzC1 ASP 37 H 0.03 0.03 -0.09 -0.55 8.40 7.82 1nrzC1 ASP 37 HA 0.05 0.18 0.44 -0.75 4.63 4.54 1nrzC1 ASP 37 HB2 0.02 -0.03 0.05 -0.04 2.71 2.71 1nrzC1 ASP 37 HB3 0.02 0.10 -0.01 -0.04 2.70 2.77 1nrzC1 VAL 38 H 0.04 0.02 -0.19 -0.55 8.24 7.56 1nrzC1 VAL 38 HA 0.01 0.09 0.40 -0.75 4.13 3.87 1nrzC1 VAL 38 HB 0.03 0.03 -0.03 -0.04 2.12 2.11 1nrzC1 VAL 38 HG13 -0.00 0.02 -0.17 -0.04 0.97 0.78 1nrzC1 VAL 38 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.88 1nrzC1 PHE 39 H 0.17 0.32 -0.40 -0.55 8.34 7.88 1nrzC1 PHE 39 HA -0.02 0.07 0.26 -0.75 4.62 4.17 1nrzC1 PHE 39 HB2 -0.03 0.02 -0.21 -0.04 3.15 2.89 1nrzC1 PHE 39 HB3 -0.02 0.17 -0.03 -0.04 3.06 3.15 1nrzC1 PHE 39 HD2 -0.02 0.07 -0.31 -0.04 7.28 6.99 1nrzC1 PHE 39 HE2 -0.01 0.06 0.03 -0.04 7.38 7.43 1nrzC1 PHE 39 HZ -0.00 0.03 0.02 -0.04 7.32 7.32 1nrzC1 ASN 40 H 0.10 0.20 -0.66 -0.55 8.53 7.63 1nrzC1 ASN 40 HA -0.03 0.12 0.56 -0.75 4.76 4.65 1nrzC1 ASN 40 HB2 0.05 0.08 0.13 -0.04 2.88 3.10 1nrzC1 ASN 40 HB3 0.03 -0.05 0.15 -0.04 2.79 2.87 1nrzC1 ASN 40 HD21 0.08 -0.09 -0.01 -0.04 7.03 6.97 1nrzC1 ASN 40 HD22 0.06 -0.08 -0.01 -0.04 7.74 7.67 1nrzC1 ASP 41 H -0.04 0.52 -0.40 -0.55 8.40 7.93 1nrzC1 ASP 41 HA -0.03 0.11 0.93 -0.75 4.63 4.89 1nrzC1 ASP 41 HB2 -0.01 0.07 0.03 -0.04 2.71 2.76 1nrzC1 ASP 41 HB3 -0.02 0.04 0.22 -0.04 2.70 2.89 1nrzC1 GLU 42 H -0.05 0.23 0.14 -0.55 8.60 8.36 1nrzC1 GLU 42 HA -0.10 0.16 0.30 -0.75 4.29 3.90 1nrzC1 GLU 42 HB2 -0.04 -0.03 0.08 -0.04 2.09 2.05 1nrzC1 GLU 42 HB3 -0.06 0.05 0.05 -0.04 1.99 1.99 1nrzC1 GLU 42 HG2 -0.05 0.03 0.04 -0.04 2.34 2.32 1nrzC1 GLU 42 HG3 -0.09 0.07 -0.00 -0.04 2.34 2.27 1nrzC1 VAL 43 H -0.03 0.09 -0.02 -0.55 8.24 7.73 1nrzC1 VAL 43 HA -0.02 0.14 0.50 -0.75 4.13 3.99 1nrzC1 VAL 43 HB -0.02 -0.05 0.10 -0.04 2.12 2.11 1nrzC1 VAL 43 HG13 -0.01 0.02 -0.09 -0.04 0.97 0.85 1nrzC1 VAL 43 HG23 -0.02 0.02 0.05 -0.04 0.95 0.96 1nrzC1 ARG 44 H -0.02 0.07 -0.19 -0.55 8.46 7.77 1nrzC1 ARG 44 HA -0.01 0.07 0.37 -0.75 4.34 4.02 1nrzC1 ARG 44 HB2 -0.01 -0.05 0.08 -0.04 1.90 1.88 1nrzC1 ARG 44 HB3 -0.02 0.17 0.07 -0.04 1.80 1.98 1nrzC1 ARG 44 HG2 -0.01 0.01 -0.14 -0.04 1.67 1.49 1nrzC1 ARG 44 HG3 -0.00 0.02 0.02 -0.04 1.67 1.66 1nrzC1 ARG 44 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.16 1nrzC1 ARG 44 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.12 1nrzC1 ARG 45 H -0.05 0.46 -0.24 -0.55 8.46 8.08 1nrzC1 ARG 45 HA -0.04 -0.02 0.37 -0.75 4.34 3.90 1nrzC1 ARG 45 HB2 -0.10 0.33 0.15 -0.04 1.90 2.24 1nrzC1 ARG 45 HB3 -0.09 0.06 0.05 -0.04 1.80 1.79 1nrzC1 ARG 45 HG2 -0.08 -0.03 0.02 -0.04 1.67 1.53 1nrzC1 ARG 45 HG3 -0.07 -0.09 0.02 -0.04 1.67 1.48 1nrzC1 ARG 45 HD2 -0.32 0.07 0.02 -0.04 3.22 2.94 1nrzC1 ARG 45 HD3 -0.25 -0.01 -0.02 -0.04 3.22 2.90 1nrzC1 THR 46 H -0.04 0.40 -0.25 -0.55 8.28 7.84 1nrzC1 THR 46 HA -0.03 0.04 0.49 -0.75 4.39 4.14 1nrzC1 THR 46 HB -0.02 0.11 0.21 -0.04 4.32 4.59 1nrzC1 THR 46 HG23 -0.02 -0.02 -0.04 -0.04 1.22 1.11 1nrzC1 LEU 47 H -0.02 0.50 -0.09 -0.55 8.37 8.22 1nrzC1 LEU 47 HA -0.01 0.02 0.41 -0.75 4.35 4.02 1nrzC1 LEU 47 HB2 -0.01 0.06 0.18 -0.04 1.64 1.84 1nrzC1 LEU 47 HB3 0.00 -0.00 -0.02 -0.04 1.64 1.58 1nrzC1 LEU 47 HG 0.00 -0.01 0.02 -0.04 1.64 1.62 1nrzC1 LEU 47 HD13 -0.01 0.06 -0.02 -0.04 0.93 0.92 1nrzC1 LEU 47 HD23 0.00 -0.03 -0.05 -0.04 0.89 0.77 1nrzC1 LEU 48 H -0.02 0.48 -0.27 -0.55 8.37 8.02 1nrzC1 LEU 48 HA -0.01 0.02 0.36 -0.75 4.35 3.96 1nrzC1 LEU 48 HB2 -0.03 0.13 0.13 -0.04 1.64 1.83 1nrzC1 LEU 48 HB3 -0.03 -0.04 -0.07 -0.04 1.64 1.45 1nrzC1 LEU 48 HG -0.01 0.13 0.02 -0.04 1.64 1.74 1nrzC1 LEU 48 HD13 -0.02 -0.04 -0.15 -0.04 0.93 0.68 1nrzC1 LEU 48 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.80 1nrzC1 ARG 49 H -0.02 0.49 -0.07 -0.55 8.46 8.31 1nrzC1 ARG 49 HA -0.02 0.01 0.43 -0.75 4.34 4.01 1nrzC1 ARG 49 HB2 -0.02 0.08 0.19 -0.04 1.90 2.12 1nrzC1 ARG 49 HB3 -0.01 -0.03 0.08 -0.04 1.80 1.79 1nrzC1 ARG 49 HG2 -0.02 -0.02 0.03 -0.04 1.67 1.62 1nrzC1 ARG 49 HG3 -0.03 0.17 0.05 -0.04 1.67 1.81 1nrzC1 ARG 49 HD2 -0.02 -0.06 0.02 -0.04 3.22 3.12 1nrzC1 ARG 49 HD3 -0.01 -0.00 0.07 -0.04 3.22 3.23 1nrzC1 GLN 50 H -0.01 0.48 -0.20 -0.55 8.47 8.20 1nrzC1 GLN 50 HA -0.00 0.08 0.46 -0.75 4.36 4.14 1nrzC1 GLN 50 HB2 0.00 -0.03 0.02 -0.04 2.15 2.10 1nrzC1 GLN 50 HB3 -0.00 -0.07 0.10 -0.04 2.02 2.01 1nrzC1 GLN 50 HG2 -0.01 0.16 0.15 -0.04 2.40 2.66 1nrzC1 GLN 50 HG3 -0.00 -0.01 0.13 -0.04 2.39 2.47 1nrzC1 GLN 50 HE21 -0.00 -0.06 -0.04 -0.04 6.97 6.82 1nrzC1 GLN 50 HE22 -0.00 0.01 -0.04 -0.04 7.69 7.62 1nrzC1 ALA 51 H -0.00 0.36 -0.48 -0.55 8.40 7.74 1nrzC1 ALA 51 HA 0.01 0.06 0.67 -0.75 4.34 4.31 1nrzC1 ALA 51 HB3 0.01 -0.05 0.07 -0.04 1.41 1.40 1nrzC1 ALA 52 H -0.01 0.32 -0.43 -0.55 8.40 7.73 1nrzC1 ALA 52 HA -0.01 -0.04 0.33 -0.75 4.34 3.87 1nrzC1 ALA 52 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 1nrzC1 PRO 53 HA 0.02 0.05 0.54 -0.51 4.44 4.55 1nrzC1 PRO 53 HB2 0.05 0.07 -0.05 -0.04 2.28 2.30 1nrzC1 PRO 53 HB3 0.04 -0.04 0.08 -0.04 2.02 2.06 1nrzC1 PRO 53 HG2 0.07 -0.00 -0.01 -0.04 2.03 2.05 1nrzC1 PRO 53 HG3 0.04 -0.04 -0.01 -0.04 2.03 1.99 1nrzC1 PRO 53 HD2 0.01 0.06 0.11 -0.04 3.68 3.81 1nrzC1 PRO 53 HD3 -0.00 0.16 0.14 -0.04 3.65 3.91 1nrzC1 PRO 54 HA 0.01 0.00 0.42 -0.51 4.44 4.36 1nrzC1 PRO 54 HB2 0.01 0.01 0.07 -0.04 2.28 2.33 1nrzC1 PRO 54 HB3 0.01 0.00 0.07 -0.04 2.02 2.07 1nrzC1 PRO 54 HG2 0.01 -0.01 0.08 -0.04 2.03 2.07 1nrzC1 PRO 54 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 1nrzC1 PRO 54 HD2 0.02 0.03 0.19 -0.04 3.68 3.88 1nrzC1 PRO 54 HD3 0.01 0.21 0.20 -0.04 3.65 4.03 1nrzC1 GLY 55 H 0.01 0.11 0.15 -0.55 8.43 8.15 1nrzC1 GLY 55 HA2 0.01 -0.06 0.33 -0.51 4.01 3.79 1nrzC1 GLY 55 HA3 0.02 0.09 0.44 -0.51 4.01 4.05 1nrzC1 MET 56 H 0.02 0.52 -0.29 -0.55 8.47 8.17 1nrzC1 MET 56 HA 0.02 0.22 0.80 -0.75 4.52 4.81 1nrzC1 MET 56 HB2 0.02 0.06 -0.03 -0.04 2.15 2.16 1nrzC1 MET 56 HB3 0.02 -0.02 -0.10 -0.04 2.03 1.89 1nrzC1 MET 56 HG2 0.04 0.09 -0.31 -0.04 2.63 2.41 1nrzC1 MET 56 HG3 0.06 -0.13 -0.13 -0.04 2.56 2.32 1nrzC1 MET 56 HE3 0.05 -0.03 -0.53 -0.04 2.10 1.55 1nrzC1 LYS 57 H 0.01 0.48 0.33 -0.55 8.42 8.69 1nrzC1 LYS 57 HA -0.00 0.11 0.82 -0.75 4.32 4.50 1nrzC1 LYS 57 HB2 -0.00 0.05 0.17 -0.04 1.87 2.05 1nrzC1 LYS 57 HB3 -0.00 -0.04 0.01 -0.04 1.79 1.71 1nrzC1 LYS 57 HG2 0.01 -0.00 0.00 -0.04 1.46 1.43 1nrzC1 LYS 57 HG3 0.01 0.11 0.05 -0.04 1.46 1.59 1nrzC1 LYS 57 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.63 1nrzC1 LYS 57 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.61 1nrzC1 LYS 57 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.92 1nrzC1 LYS 57 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1nrzC1 VAL 58 H -0.02 0.24 0.18 -0.55 8.24 8.09 1nrzC1 VAL 58 HA -0.05 0.28 0.97 -0.75 4.13 4.58 1nrzC1 VAL 58 HB -0.03 -0.01 0.06 -0.04 2.12 2.10 1nrzC1 VAL 58 HG13 -0.05 -0.02 -0.26 -0.04 0.97 0.60 1nrzC1 VAL 58 HG23 -0.05 0.03 -0.20 -0.04 0.95 0.69 1nrzC1 ASN 59 H -0.04 0.71 0.34 -0.55 8.53 8.99 1nrzC1 ASN 59 HA -0.01 0.15 0.86 -0.75 4.76 5.01 1nrzC1 ASN 59 HB2 -0.03 -0.02 0.01 -0.04 2.88 2.80 1nrzC1 ASN 59 HB3 0.00 0.01 -0.05 -0.04 2.79 2.71 1nrzC1 ASN 59 HD21 -0.00 0.00 -0.07 -0.04 7.03 6.92 1nrzC1 ASN 59 HD22 0.01 -0.01 0.03 -0.04 7.74 7.72 1nrzC1 VAL 60 H 0.03 0.25 0.15 -0.55 8.24 8.12 1nrzC1 VAL 60 HA 0.02 0.17 0.98 -0.75 4.13 4.54 1nrzC1 VAL 60 HB 0.02 0.02 0.12 -0.04 2.12 2.24 1nrzC1 VAL 60 HG13 0.09 -0.00 -0.23 -0.04 0.97 0.78 1nrzC1 VAL 60 HG23 -0.02 0.00 -0.10 -0.04 0.95 0.79 1nrzC1 VAL 61 H 0.04 0.76 0.32 -0.55 8.24 8.81 1nrzC1 VAL 61 HA 0.14 0.16 0.84 -0.75 4.13 4.52 1nrzC1 VAL 61 HB -0.09 -0.11 -0.03 -0.04 2.12 1.84 1nrzC1 VAL 61 HG13 0.03 0.01 -0.35 -0.04 0.97 0.63 1nrzC1 VAL 61 HG23 -0.04 0.03 -0.23 -0.04 0.95 0.66 1nrzC1 SER 62 H -0.58 0.16 0.12 -0.55 8.46 7.62 1nrzC1 SER 62 HA -0.15 0.08 0.35 -0.75 4.49 4.02 1nrzC1 SER 62 HB2 -0.20 -0.06 0.15 -0.04 3.95 3.80 1nrzC1 SER 62 HB3 -0.55 0.18 0.13 -0.04 3.93 3.65 1nrzC1 LEU 63 H -0.08 0.10 0.09 -0.55 8.37 7.94 1nrzC1 LEU 63 HA -0.06 0.16 0.38 -0.75 4.35 4.08 1nrzC1 LEU 63 HB2 -0.04 -0.08 0.15 -0.04 1.64 1.63 1nrzC1 LEU 63 HB3 -0.03 0.14 -0.06 -0.04 1.64 1.65 1nrzC1 LEU 63 HG 0.01 0.16 0.01 -0.04 1.64 1.78 1nrzC1 LEU 63 HD13 0.00 -0.03 -0.15 -0.04 0.93 0.71 1nrzC1 LEU 63 HD23 0.00 -0.02 0.04 -0.04 0.89 0.87 1nrzC1 GLU 64 H -0.08 0.03 -0.13 -0.55 8.60 7.87 1nrzC1 GLU 64 HA -0.03 0.16 0.31 -0.75 4.29 3.98 1nrzC1 GLU 64 HB2 -0.09 -0.12 0.08 -0.04 2.09 1.92 1nrzC1 GLU 64 HB3 -0.06 0.10 -0.10 -0.04 1.99 1.89 1nrzC1 GLU 64 HG2 -0.03 0.09 0.02 -0.04 2.34 2.38 1nrzC1 GLU 64 HG3 -0.04 -0.05 0.03 -0.04 2.34 2.23 1nrzC1 LYS 65 H -0.13 -0.04 -0.32 -0.55 8.42 7.38 1nrzC1 LYS 65 HA -0.03 0.12 0.44 -0.75 4.32 4.10 1nrzC1 LYS 65 HB2 -0.15 -0.01 0.07 -0.04 1.87 1.73 1nrzC1 LYS 65 HB3 -0.17 -0.07 0.06 -0.04 1.79 1.57 1nrzC1 LYS 65 HG2 -0.03 0.06 -0.19 -0.04 1.46 1.25 1nrzC1 LYS 65 HG3 -0.01 0.00 0.05 -0.04 1.46 1.46 1nrzC1 LYS 65 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.61 1nrzC1 LYS 65 HD3 -0.04 -0.02 0.03 -0.04 1.68 1.61 1nrzC1 LYS 65 HE2 0.03 0.04 -0.04 -0.04 2.99 2.97 1nrzC1 LYS 65 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 1nrzC1 ALA 66 H -0.06 0.47 -0.31 -0.55 8.40 7.95 1nrzC1 ALA 66 HA 0.02 0.04 0.33 -0.75 4.34 3.97 1nrzC1 ALA 66 HB3 -0.09 0.03 -0.01 -0.04 1.41 1.30 1nrzC1 VAL 67 H 0.02 0.48 -0.15 -0.55 8.24 8.04 1nrzC1 VAL 67 HA 0.15 0.09 0.42 -0.75 4.13 4.03 1nrzC1 VAL 67 HB 0.05 0.03 0.12 -0.04 2.12 2.28 1nrzC1 VAL 67 HG13 0.17 0.02 -0.07 -0.04 0.97 1.05 1nrzC1 VAL 67 HG23 0.02 0.02 0.01 -0.04 0.95 0.95 1nrzC1 ALA 68 H 0.07 0.39 -0.18 -0.55 8.40 8.14 1nrzC1 ALA 68 HA 0.14 0.05 0.33 -0.75 4.34 4.11 1nrzC1 ALA 68 HB3 0.05 -0.01 0.08 -0.04 1.41 1.49 1nrzC1 VAL 69 H 0.09 0.65 -0.08 -0.55 8.24 8.36 1nrzC1 VAL 69 HA 0.18 -0.01 0.40 -0.75 4.13 3.95 1nrzC1 VAL 69 HB 0.02 0.08 0.06 -0.04 2.12 2.23 1nrzC1 VAL 69 HG13 -0.32 -0.00 -0.13 -0.04 0.97 0.47 1nrzC1 VAL 69 HG23 0.03 -0.02 -0.00 -0.04 0.95 0.91 1nrzC1 TYR 70 H 0.23 0.37 -0.35 -0.55 8.29 7.99 1nrzC1 TYR 70 HA 0.03 0.05 0.34 -0.75 4.56 4.22 1nrzC1 TYR 70 HB2 0.09 -0.06 0.06 -0.04 3.06 3.11 1nrzC1 TYR 70 HB3 0.00 0.09 0.13 -0.04 2.98 3.15 1nrzC1 TYR 70 HD2 -0.43 -0.02 -0.18 -0.04 7.15 6.49 1nrzC1 TYR 70 HE2 -0.14 0.05 -0.02 -0.04 6.85 6.70 1nrzC1 HIS 71 H 0.29 0.35 -0.33 -0.55 8.41 8.18 1nrzC1 HIS 71 HA 0.00 0.15 0.51 -0.75 4.63 4.54 1nrzC1 HIS 71 HB2 0.10 0.05 0.09 -0.04 3.26 3.47 1nrzC1 HIS 71 HB3 0.07 -0.11 0.12 -0.04 3.20 3.24 1nrzC1 HIS 71 HD2 0.11 -0.05 0.01 -0.04 6.97 7.00 1nrzC1 HIS 71 HE1 0.09 0.23 0.06 -0.04 7.75 8.08 1nrzC1 ASN 72 H 0.14 0.37 -0.52 -0.55 8.53 7.98 1nrzC1 ASN 72 HA 0.07 0.09 0.69 -0.75 4.76 4.86 1nrzC1 ASN 72 HB2 0.16 0.08 0.10 -0.04 2.88 3.17 1nrzC1 ASN 72 HB3 0.30 0.10 0.20 -0.04 2.79 3.34 1nrzC1 ASN 72 HD21 -0.02 -0.04 -0.00 -0.04 7.03 6.93 1nrzC1 ASN 72 HD22 0.14 0.02 -0.01 -0.04 7.74 7.85 1nrzC1 PRO 73 HA -0.03 0.15 0.35 -0.51 4.44 4.39 1nrzC1 PRO 73 HB2 -0.04 -0.04 0.01 -0.04 2.28 2.18 1nrzC1 PRO 73 HB3 -0.02 0.02 0.10 -0.04 2.02 2.08 1nrzC1 PRO 73 HG2 -0.00 -0.02 0.11 -0.04 2.03 2.07 1nrzC1 PRO 73 HG3 0.00 0.10 0.12 -0.04 2.03 2.21 1nrzC1 PRO 73 HD2 0.00 -0.02 0.25 -0.04 3.68 3.87 1nrzC1 PRO 73 HD3 0.03 0.49 0.42 -0.04 3.65 4.55 1nrzC1 GLN 74 H -0.13 0.06 -0.41 -0.55 8.47 7.44 1nrzC1 GLN 74 HA -0.18 0.02 0.38 -0.75 4.36 3.82 1nrzC1 GLN 74 HB2 -0.27 -0.04 0.07 -0.04 2.15 1.86 1nrzC1 GLN 74 HB3 -0.80 0.05 -0.01 -0.04 2.02 1.22 1nrzC1 GLN 74 HG2 -0.53 0.03 -0.09 -0.04 2.40 1.77 1nrzC1 GLN 74 HG3 -0.25 -0.03 0.05 -0.04 2.39 2.12 1nrzC1 GLN 74 HE21 -0.06 -0.02 -0.03 -0.04 6.97 6.81 1nrzC1 GLN 74 HE22 -0.23 0.01 -0.05 -0.04 7.69 7.39 1nrzC1 TYR 75 H -0.09 0.61 -0.27 -0.55 8.29 7.99 1nrzC1 TYR 75 HA -0.02 0.05 0.75 -0.75 4.56 4.58 1nrzC1 TYR 75 HB2 -0.04 0.31 0.08 -0.04 3.06 3.37 1nrzC1 TYR 75 HB3 -0.03 -0.08 0.13 -0.04 2.98 2.96 1nrzC1 TYR 75 HD2 0.00 0.15 0.01 -0.04 7.15 7.27 1nrzC1 TYR 75 HE2 0.01 -0.03 -0.04 -0.04 6.85 6.75 1nrzC1 GLN 76 H -0.03 0.47 -0.38 -0.55 8.47 7.98 1nrzC1 GLN 76 HA -0.06 0.26 0.25 -0.75 4.36 4.06 1nrzC1 GLN 76 HB2 -0.04 -0.01 0.17 -0.04 2.15 2.23 1nrzC1 GLN 76 HB3 -0.03 -0.07 0.15 -0.04 2.02 2.02 1nrzC1 GLN 76 HG2 -0.02 -0.06 -0.20 -0.04 2.40 2.07 1nrzC1 GLN 76 HG3 -0.04 0.08 -0.04 -0.04 2.39 2.34 1nrzC1 GLN 76 HE21 -0.01 -0.06 -0.01 -0.04 6.97 6.85 1nrzC1 GLN 76 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.58 1nrzC1 ASP 77 H -0.00 0.04 -0.15 -0.55 8.40 7.74 1nrzC1 ASP 77 HA -0.01 0.23 0.73 -0.75 4.63 4.82 1nrzC1 ASP 77 HB2 -0.00 -0.03 0.02 -0.04 2.71 2.66 1nrzC1 ASP 77 HB3 -0.00 -0.02 0.12 -0.04 2.70 2.76 1nrzC1 GLU 78 H 0.04 0.32 -0.40 -0.55 8.60 8.01 1nrzC1 GLU 78 HA 0.03 -0.05 0.46 -0.75 4.29 3.99 1nrzC1 GLU 78 HB2 0.15 -0.07 0.11 -0.04 2.09 2.23 1nrzC1 GLU 78 HB3 0.06 0.16 0.09 -0.04 1.99 2.25 1nrzC1 GLU 78 HG2 -0.01 -0.03 -0.10 -0.04 2.34 2.16 1nrzC1 GLU 78 HG3 0.01 0.05 -0.06 -0.04 2.34 2.31 1nrzC1 THR 79 H 0.01 0.04 0.30 -0.55 8.28 8.09 1nrzC1 THR 79 HA -0.01 0.36 0.96 -0.75 4.39 4.95 1nrzC1 THR 79 HB 0.01 0.07 0.13 -0.04 4.32 4.49 1nrzC1 THR 79 HG23 0.00 0.05 0.09 -0.04 1.22 1.33 1nrzC1 VAL 80 H -0.04 0.62 0.46 -0.55 8.24 8.73 1nrzC1 VAL 80 HA -0.02 0.22 1.17 -0.75 4.13 4.75 1nrzC1 VAL 80 HB -0.24 0.04 -0.07 -0.04 2.12 1.81 1nrzC1 VAL 80 HG13 -0.42 -0.04 -0.33 -0.04 0.97 0.14 1nrzC1 VAL 80 HG23 -0.09 0.02 -0.38 -0.04 0.95 0.46 1nrzC1 PHE 81 H 0.09 0.69 0.37 -0.55 8.34 8.94 1nrzC1 PHE 81 HA -0.04 0.21 0.92 -0.75 4.62 4.96 1nrzC1 PHE 81 HB2 0.01 0.01 -0.01 -0.04 3.15 3.12 1nrzC1 PHE 81 HB3 -0.01 0.05 0.20 -0.04 3.06 3.26 1nrzC1 PHE 81 HD2 0.03 0.11 -0.22 -0.04 7.28 7.16 1nrzC1 PHE 81 HE2 0.02 0.03 -0.14 -0.04 7.38 7.25 1nrzC1 PHE 81 HZ -0.05 -0.04 -0.11 -0.04 7.32 7.08 1nrzC1 TYR 82 H 0.28 0.69 0.36 -0.55 8.29 9.06 1nrzC1 TYR 82 HA -0.11 0.22 0.89 -0.75 4.56 4.82 1nrzC1 TYR 82 HB2 0.17 -0.00 0.28 -0.04 3.06 3.46 1nrzC1 TYR 82 HB3 -0.25 -0.07 -0.07 -0.04 2.98 2.54 1nrzC1 TYR 82 HD2 0.03 0.05 -0.01 -0.04 7.15 7.18 1nrzC1 TYR 82 HE2 0.01 0.02 -0.14 -0.04 6.85 6.70 1nrzC1 LEU 83 H -0.17 0.57 0.35 -0.55 8.37 8.57 1nrzC1 LEU 83 HA 0.04 0.34 1.02 -0.75 4.35 5.00 1nrzC1 LEU 83 HB2 -0.19 -0.04 0.04 -0.04 1.64 1.41 1nrzC1 LEU 83 HB3 -0.08 -0.03 0.02 -0.04 1.64 1.50 1nrzC1 LEU 83 HG -0.49 0.04 -0.33 -0.04 1.64 0.82 1nrzC1 LEU 83 HD13 -0.25 -0.03 -0.21 -0.04 0.93 0.40 1nrzC1 LEU 83 HD23 0.06 0.03 0.02 -0.04 0.89 0.96 1nrzC1 PHE 84 H 0.18 0.70 0.42 -0.55 8.34 9.09 1nrzC1 PHE 84 HA -0.04 0.22 0.89 -0.75 4.62 4.94 1nrzC1 PHE 84 HB2 -0.02 0.01 -0.05 -0.04 3.15 3.05 1nrzC1 PHE 84 HB3 -0.05 -0.15 0.14 -0.04 3.06 2.96 1nrzC1 PHE 84 HD2 -0.05 -0.01 -0.15 -0.04 7.28 7.03 1nrzC1 PHE 84 HE2 -0.11 0.04 -0.16 -0.04 7.38 7.11 1nrzC1 PHE 84 HZ -0.49 0.09 -0.10 -0.04 7.32 6.78 1nrzC1 THR 85 H 0.13 0.14 0.20 -0.55 8.28 8.20 1nrzC1 THR 85 HA 0.07 0.20 0.76 -0.75 4.39 4.66 1nrzC1 THR 85 HB 0.04 0.04 0.18 -0.04 4.32 4.53 1nrzC1 THR 85 HG23 0.03 0.03 -0.03 -0.04 1.22 1.20 1nrzC1 ASN 86 H 0.09 0.16 0.09 -0.55 8.53 8.32 1nrzC1 ASN 86 HA -0.03 0.23 0.63 -0.75 4.76 4.84 1nrzC1 ASN 86 HB2 0.02 0.03 0.14 -0.04 2.88 3.03 1nrzC1 ASN 86 HB3 0.04 0.17 -0.24 -0.04 2.79 2.71 1nrzC1 ASN 86 HD21 0.06 0.01 0.03 -0.04 7.03 7.09 1nrzC1 ASN 86 HD22 0.05 0.03 -0.09 -0.04 7.74 7.69 1nrzC1 PRO 87 HA -0.40 0.16 0.47 -0.51 4.44 4.16 1nrzC1 PRO 87 HB2 -0.91 0.05 -0.12 -0.04 2.28 1.26 1nrzC1 PRO 87 HB3 -1.36 0.10 0.01 -0.04 2.02 0.73 1nrzC1 PRO 87 HG2 -0.97 0.04 0.11 -0.04 2.03 1.17 1nrzC1 PRO 87 HG3 -1.09 0.12 0.07 -0.04 2.03 1.08 1nrzC1 PRO 87 HD2 -0.39 0.06 0.22 -0.04 3.68 3.54 1nrzC1 PRO 87 HD3 -0.22 0.21 0.21 -0.04 3.65 3.81 1nrzC1 HIS 88 H -0.40 0.12 -0.13 -0.55 8.41 7.45 1nrzC1 HIS 88 HA -0.16 0.15 0.38 -0.75 4.63 4.24 1nrzC1 HIS 88 HB2 -0.09 -0.05 0.04 -0.04 3.26 3.12 1nrzC1 HIS 88 HB3 -0.09 0.08 0.02 -0.04 3.20 3.17 1nrzC1 HIS 88 HD2 -0.09 -0.02 0.02 -0.04 6.97 6.84 1nrzC1 HIS 88 HE1 -0.09 0.10 -0.36 -0.04 7.75 7.36 1nrzC1 ASP 89 H -0.03 0.08 -0.25 -0.55 8.40 7.65 1nrzC1 ASP 89 HA -0.01 0.09 0.45 -0.75 4.63 4.40 1nrzC1 ASP 89 HB2 0.12 0.05 0.10 -0.04 2.71 2.94 1nrzC1 ASP 89 HB3 0.18 0.09 0.02 -0.04 2.70 2.95 1nrzC1 VAL 90 H -0.39 0.13 -0.31 -0.55 8.24 7.12 1nrzC1 VAL 90 HA -0.75 0.09 0.41 -0.75 4.13 3.12 1nrzC1 VAL 90 HB -0.41 0.12 0.12 -0.04 2.12 1.90 1nrzC1 VAL 90 HG13 -0.32 0.02 -0.15 -0.04 0.97 0.48 1nrzC1 VAL 90 HG23 -1.26 0.01 -0.03 -0.04 0.95 -0.37 1nrzC1 LEU 91 H -0.22 0.46 -0.12 -0.55 8.37 7.94 1nrzC1 LEU 91 HA -0.11 0.08 0.29 -0.75 4.35 3.85 1nrzC1 LEU 91 HB2 -0.15 0.03 0.09 -0.04 1.64 1.57 1nrzC1 LEU 91 HB3 -0.09 0.06 0.14 -0.04 1.64 1.70 1nrzC1 LEU 91 HG -0.05 0.01 -0.18 -0.04 1.64 1.38 1nrzC1 LEU 91 HD13 -0.06 0.01 -0.09 -0.04 0.93 0.75 1nrzC1 LEU 91 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.78 1nrzC1 THR 92 H -0.07 0.40 -0.21 -0.55 8.28 7.85 1nrzC1 THR 92 HA -0.04 0.03 0.36 -0.75 4.39 3.99 1nrzC1 THR 92 HB -0.03 0.08 0.15 -0.04 4.32 4.49 1nrzC1 THR 92 HG23 -0.02 -0.02 -0.11 -0.04 1.22 1.03 1nrzC1 MET 93 H -0.07 0.40 -0.29 -0.55 8.47 7.96 1nrzC1 MET 93 HA -0.03 0.03 0.35 -0.75 4.52 4.11 1nrzC1 MET 93 HB2 -0.06 0.10 0.14 -0.04 2.15 2.30 1nrzC1 MET 93 HB3 -0.08 0.02 -0.05 -0.04 2.03 1.87 1nrzC1 MET 93 HG2 -0.03 -0.00 -0.03 -0.04 2.63 2.52 1nrzC1 MET 93 HG3 0.00 -0.04 0.01 -0.04 2.56 2.48 1nrzC1 MET 93 HE3 -0.30 0.02 -0.17 -0.04 2.10 1.61 1nrzC1 VAL 94 H -0.09 0.59 -0.00 -0.55 8.24 8.19 1nrzC1 VAL 94 HA -0.06 0.30 0.45 -0.75 4.13 4.06 1nrzC1 VAL 94 HB -0.07 -0.01 0.12 -0.04 2.12 2.12 1nrzC1 VAL 94 HG13 -0.03 0.00 -0.10 -0.04 0.97 0.80 1nrzC1 VAL 94 HG23 -0.08 0.03 0.01 -0.04 0.95 0.86 1nrzC1 ARG 95 H -0.04 0.48 -0.29 -0.55 8.46 8.06 1nrzC1 ARG 95 HA -0.01 0.05 0.39 -0.75 4.34 4.01 1nrzC1 ARG 95 HB2 -0.02 0.14 0.07 -0.04 1.90 2.04 1nrzC1 ARG 95 HB3 -0.01 -0.07 0.07 -0.04 1.80 1.74 1nrzC1 ARG 95 HG2 -0.02 -0.02 0.01 -0.04 1.67 1.60 1nrzC1 ARG 95 HG3 -0.03 0.17 0.04 -0.04 1.67 1.81 1nrzC1 ARG 95 HD2 -0.03 -0.08 -0.11 -0.04 3.22 2.97 1nrzC1 ARG 95 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 1nrzC1 GLN 96 H -0.01 0.40 -0.59 -0.55 8.47 7.73 1nrzC1 GLN 96 HA 0.02 0.15 0.87 -0.75 4.36 4.64 1nrzC1 GLN 96 HB2 0.02 0.04 0.14 -0.04 2.15 2.32 1nrzC1 GLN 96 HB3 0.04 -0.06 0.19 -0.04 2.02 2.15 1nrzC1 GLN 96 HG2 -0.00 -0.00 -0.05 -0.04 2.40 2.30 1nrzC1 GLN 96 HG3 -0.01 0.13 -0.09 -0.04 2.39 2.38 1nrzC1 GLN 96 HE21 -0.01 -0.18 -0.12 -0.04 6.97 6.62 1nrzC1 GLN 96 HE22 -0.01 0.28 -0.16 -0.04 7.69 7.76 1nrzC1 GLY 97 H 0.03 0.39 -0.35 -0.55 8.43 7.96 1nrzC1 GLY 97 HA2 0.08 0.01 0.22 -0.51 4.01 3.81 1nrzC1 GLY 97 HA3 0.23 0.07 0.38 -0.51 4.01 4.18 1nrzC1 VAL 98 H -0.10 0.32 -0.25 -0.55 8.24 7.66 1nrzC1 VAL 98 HA -1.23 0.12 0.52 -0.75 4.13 2.78 1nrzC1 VAL 98 HB -0.20 -0.10 -0.26 -0.04 2.12 1.53 1nrzC1 VAL 98 HG13 -0.34 -0.01 -0.25 -0.04 0.97 0.33 1nrzC1 VAL 98 HG23 -0.36 0.02 -0.12 -0.04 0.95 0.45 1nrzC1 GLN 99 H -0.05 0.24 0.15 -0.55 8.47 8.26 1nrzC1 GLN 99 HA 0.01 0.09 0.46 -0.75 4.36 4.17 1nrzC1 GLN 99 HB2 0.17 0.04 0.22 -0.04 2.15 2.54 1nrzC1 GLN 99 HB3 0.07 -0.05 0.01 -0.04 2.02 2.02 1nrzC1 GLN 99 HG2 0.06 -0.01 -0.05 -0.04 2.40 2.35 1nrzC1 GLN 99 HG3 0.10 0.18 -0.01 -0.04 2.39 2.62 1nrzC1 GLN 99 HE21 0.07 -0.05 0.02 -0.04 6.97 6.97 1nrzC1 GLN 99 HE22 0.09 0.03 0.02 -0.04 7.69 7.79 1nrzC1 ILE 100 H 0.01 0.31 0.11 -0.55 8.25 8.13 1nrzC1 ILE 100 HA 0.08 0.15 0.85 -0.75 4.18 4.50 1nrzC1 ILE 100 HB 0.01 0.00 0.06 -0.04 1.89 1.92 1nrzC1 ILE 100 HG12 0.23 0.04 -0.15 -0.04 1.49 1.57 1nrzC1 ILE 100 HG13 0.09 0.02 -0.57 -0.04 1.21 0.72 1nrzC1 ILE 100 HG23 0.06 -0.03 -0.25 -0.04 0.93 0.67 1nrzC1 ILE 100 HD13 0.13 -0.03 -0.12 -0.04 0.88 0.82 1nrzC1 ALA 101 H 0.05 0.22 0.06 -0.55 8.40 8.18 1nrzC1 ALA 101 HA 0.02 0.15 0.47 -0.75 4.34 4.23 1nrzC1 ALA 101 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 1nrzC1 THR 102 H 0.04 0.18 0.05 -0.55 8.28 8.00 1nrzC1 THR 102 HA 0.02 0.22 0.81 -0.75 4.39 4.69 1nrzC1 THR 102 HB 0.02 -0.00 0.06 -0.04 4.32 4.36 1nrzC1 THR 102 HG23 0.03 0.03 -0.21 -0.04 1.22 1.03 1nrzC1 LEU 103 H 0.02 0.85 0.29 -0.55 8.37 8.98 1nrzC1 LEU 103 HA 0.03 0.20 0.89 -0.75 4.35 4.72 1nrzC1 LEU 103 HB2 0.01 0.05 -0.14 -0.04 1.64 1.53 1nrzC1 LEU 103 HB3 0.04 -0.11 0.04 -0.04 1.64 1.56 1nrzC1 LEU 103 HG -0.07 0.03 -0.15 -0.04 1.64 1.41 1nrzC1 LEU 103 HD13 0.04 -0.04 -0.15 -0.04 0.93 0.74 1nrzC1 LEU 103 HD23 -0.01 0.02 -0.22 -0.04 0.89 0.64 1nrzC1 ASN 104 H -0.02 0.74 0.38 -0.55 8.53 9.09 1nrzC1 ASN 104 HA -0.03 0.22 0.92 -0.75 4.76 5.12 1nrzC1 ASN 104 HB2 -0.12 0.02 0.07 -0.04 2.88 2.81 1nrzC1 ASN 104 HB3 -0.24 0.06 0.21 -0.04 2.79 2.77 1nrzC1 ASN 104 HD21 0.01 0.35 -0.09 -0.04 7.03 7.25 1nrzC1 ASN 104 HD22 0.01 0.00 -0.02 -0.04 7.74 7.69 1nrzC1 ILE 105 H -0.04 0.96 0.47 -0.55 8.25 9.09 1nrzC1 ILE 105 HA 0.01 0.02 0.97 -0.75 4.18 4.42 1nrzC1 ILE 105 HB -0.08 -0.04 0.14 -0.04 1.89 1.86 1nrzC1 ILE 105 HG12 -0.12 0.10 -0.14 -0.04 1.49 1.29 1nrzC1 ILE 105 HG13 -0.41 -0.06 -0.10 -0.04 1.21 0.60 1nrzC1 ILE 105 HG23 -0.00 -0.02 -0.18 -0.04 0.93 0.68 1nrzC1 ILE 105 HD13 0.18 -0.00 -0.38 -0.04 0.88 0.64 1nrzC1 GLY 106 H -0.01 0.54 0.28 -0.55 8.43 8.70 1nrzC1 GLY 106 HA2 0.03 0.23 0.68 -0.51 4.01 4.45 1nrzC1 GLY 106 HA3 -0.04 0.06 0.28 -0.51 4.01 3.80 1nrzC1 GLY 107 H 0.04 0.42 0.22 -0.55 8.43 8.56 1nrzC1 GLY 107 HA2 0.06 0.34 0.75 -0.51 4.01 4.64 1nrzC1 GLY 107 HA3 0.05 -0.05 0.33 -0.51 4.01 3.83 1nrzC1 MET 108 H 0.06 0.71 0.29 -0.55 8.47 8.99 1nrzC1 MET 108 HA 0.05 0.07 0.86 -0.75 4.52 4.75 1nrzC1 MET 108 HB2 0.07 -0.13 0.22 -0.04 2.15 2.28 1nrzC1 MET 108 HB3 0.06 0.15 0.15 -0.04 2.03 2.35 1nrzC1 MET 108 HG2 0.06 0.13 0.04 -0.04 2.63 2.82 1nrzC1 MET 108 HG3 0.08 -0.09 -0.41 -0.04 2.56 2.10 1nrzC1 MET 108 HE3 0.04 0.05 0.11 -0.04 2.10 2.25 1nrzC1 ALA 109 H 0.04 0.09 0.05 -0.55 8.40 8.04 1nrzC1 ALA 109 HA 0.10 0.06 0.30 -0.75 4.34 4.06 1nrzC1 ALA 109 HB3 0.06 0.03 -0.00 -0.04 1.41 1.46 1nrzC1 TRP 110 H 0.29 0.13 0.11 -0.55 7.97 7.95 1nrzC1 TRP 110 HA 0.01 0.03 0.46 -0.75 4.62 4.37 1nrzC1 TRP 110 HB2 0.01 0.02 0.03 -0.04 3.23 3.25 1nrzC1 TRP 110 HB3 0.01 0.01 0.09 -0.04 3.23 3.30 1nrzC1 TRP 110 HD1 0.01 -0.07 -0.17 -0.04 7.22 6.95 1nrzC1 TRP 110 HE1 0.01 0.02 -0.01 -0.04 10.20 10.17 1nrzC1 TRP 110 HE3 0.00 0.01 -0.35 -0.04 7.59 7.21 1nrzC1 TRP 110 HZ2 0.01 0.02 -0.02 -0.04 7.44 7.41 1nrzC1 TRP 110 HZ3 0.00 0.01 -0.04 -0.04 7.13 7.06 1nrzC1 TRP 110 HH2 0.00 0.01 -0.01 -0.04 7.19 7.15 1nrzC1 ARG 111 H -0.57 0.25 0.10 -0.55 8.46 7.69 1nrzC1 ARG 111 HA -0.24 0.14 0.40 -0.75 4.34 3.88 1nrzC1 ARG 111 HB2 -0.12 0.02 0.03 -0.04 1.90 1.80 1nrzC1 ARG 111 HB3 -0.03 0.08 -0.09 -0.04 1.80 1.72 1nrzC1 ARG 111 HG2 -0.12 0.05 -0.12 -0.04 1.67 1.44 1nrzC1 ARG 111 HG3 -0.18 0.03 -0.11 -0.04 1.67 1.36 1nrzC1 ARG 111 HD2 -0.05 0.02 -0.06 -0.04 3.22 3.09 1nrzC1 ARG 111 HD3 -0.03 -0.01 -0.09 -0.04 3.22 3.05 1nrzC1 PRO 112 HA -0.67 -0.02 0.38 -0.51 4.44 3.61 1nrzC1 PRO 112 HB2 -0.14 0.03 0.10 -0.04 2.28 2.22 1nrzC1 PRO 112 HB3 -0.10 0.05 0.07 -0.04 2.02 1.99 1nrzC1 PRO 112 HG2 -0.00 0.06 0.08 -0.04 2.03 2.12 1nrzC1 PRO 112 HG3 0.05 0.06 0.09 -0.04 2.03 2.18 1nrzC1 PRO 112 HD2 -0.13 0.12 0.16 -0.04 3.68 3.79 1nrzC1 PRO 112 HD3 -0.23 0.15 0.11 -0.04 3.65 3.64 1nrzC1 GLY 113 H -0.29 0.18 0.17 -0.55 8.43 7.95 1nrzC1 GLY 113 HA2 -0.11 -0.00 0.38 -0.51 4.01 3.77 1nrzC1 GLY 113 HA3 -0.14 0.17 0.86 -0.51 4.01 4.39 1nrzC1 LYS 114 H -0.49 0.22 -0.04 -0.55 8.42 7.56 1nrzC1 LYS 114 HA -0.12 0.12 0.63 -0.75 4.32 4.20 1nrzC1 LYS 114 HB2 -0.52 -0.12 -0.11 -0.04 1.87 1.08 1nrzC1 LYS 114 HB3 -0.13 -0.05 -0.28 -0.04 1.79 1.29 1nrzC1 LYS 114 HG2 -0.24 0.07 -0.21 -0.04 1.46 1.04 1nrzC1 LYS 114 HG3 -0.22 0.01 -0.03 -0.04 1.46 1.18 1nrzC1 LYS 114 HD2 -0.05 0.06 -0.17 -0.04 1.69 1.49 1nrzC1 LYS 114 HD3 -0.07 -0.09 -0.17 -0.04 1.68 1.31 1nrzC1 LYS 114 HE2 -0.09 0.08 -0.09 -0.04 2.99 2.85 1nrzC1 LYS 114 HE3 -0.05 0.06 -0.04 -0.04 2.99 2.92 1nrzC1 LYS 115 H -0.01 0.70 0.22 -0.55 8.42 8.78 1nrzC1 LYS 115 HA 0.22 0.12 0.84 -0.75 4.32 4.74 1nrzC1 LYS 115 HB2 0.05 0.05 0.13 -0.04 1.87 2.06 1nrzC1 LYS 115 HB3 0.09 0.09 0.04 -0.04 1.79 1.98 1nrzC1 LYS 115 HG2 0.03 -0.06 -0.35 -0.04 1.46 1.04 1nrzC1 LYS 115 HG3 0.05 0.01 -0.03 -0.04 1.46 1.45 1nrzC1 LYS 115 HD2 0.10 0.03 0.03 -0.04 1.69 1.80 1nrzC1 LYS 115 HD3 0.19 0.02 0.11 -0.04 1.68 1.95 1nrzC1 LYS 115 HE2 0.07 -0.03 -0.08 -0.04 2.99 2.91 1nrzC1 LYS 115 HE3 0.06 -0.00 -0.03 -0.04 2.99 2.97 1nrzC1 GLN 116 H 0.29 0.13 0.10 -0.55 8.47 8.45 1nrzC1 GLN 116 HA 0.19 -0.02 0.54 -0.75 4.36 4.31 1nrzC1 GLN 116 HB2 0.23 -0.05 0.05 -0.04 2.15 2.34 1nrzC1 GLN 116 HB3 0.09 0.02 0.05 -0.04 2.02 2.14 1nrzC1 GLN 116 HG2 0.04 -0.04 -0.27 -0.04 2.40 2.10 1nrzC1 GLN 116 HG3 0.09 0.11 -0.03 -0.04 2.39 2.52 1nrzC1 GLN 116 HE21 0.07 0.04 -0.06 -0.04 6.97 6.97 1nrzC1 GLN 116 HE22 0.08 0.14 -0.21 -0.04 7.69 7.67 1nrzC1 LEU 117 H 0.08 0.50 0.47 -0.55 8.37 8.87 1nrzC1 LEU 117 HA 0.03 0.18 0.83 -0.75 4.35 4.63 1nrzC1 LEU 117 HB2 0.03 -0.03 0.02 -0.04 1.64 1.62 1nrzC1 LEU 117 HB3 0.02 0.04 0.14 -0.04 1.64 1.80 1nrzC1 LEU 117 HG -0.01 -0.00 -0.22 -0.04 1.64 1.37 1nrzC1 LEU 117 HD13 -0.00 0.01 -0.13 -0.04 0.93 0.77 1nrzC1 LEU 117 HD23 -0.04 -0.03 -0.11 -0.04 0.89 0.67 1nrzC1 THR 118 H 0.04 0.36 0.30 -0.55 8.28 8.44 1nrzC1 THR 118 HA 0.02 0.28 0.69 -0.75 4.39 4.62 1nrzC1 THR 118 HB 0.02 -0.04 0.18 -0.04 4.32 4.44 1nrzC1 THR 118 HG23 -0.00 0.04 -0.15 -0.04 1.22 1.07 1nrzC1 LYS 119 H 0.02 0.20 0.12 -0.55 8.42 8.21 1nrzC1 LYS 119 HA 0.02 0.11 0.32 -0.75 4.32 4.02 1nrzC1 LYS 119 HB2 0.02 0.03 0.13 -0.04 1.87 2.01 1nrzC1 LYS 119 HB3 0.03 -0.02 0.08 -0.04 1.79 1.84 1nrzC1 LYS 119 HG2 0.02 0.01 -0.06 -0.04 1.46 1.39 1nrzC1 LYS 119 HG3 0.01 0.02 0.05 -0.04 1.46 1.50 1nrzC1 LYS 119 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 1nrzC1 LYS 119 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 1nrzC1 LYS 119 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 1nrzC1 LYS 119 HE3 0.00 0.01 0.00 -0.04 2.99 2.97 1nrzC1 ALA 120 H 0.04 -0.00 -0.27 -0.55 8.40 7.62 1nrzC1 ALA 120 HA 0.05 0.26 0.89 -0.75 4.34 4.79 1nrzC1 ALA 120 HB3 0.06 0.02 0.05 -0.04 1.41 1.49 1nrzC1 VAL 121 H 0.05 0.14 -0.26 -0.55 8.24 7.62 1nrzC1 VAL 121 HA 0.06 0.15 1.02 -0.75 4.13 4.61 1nrzC1 VAL 121 HB 0.02 -0.09 0.03 -0.04 2.12 2.04 1nrzC1 VAL 121 HG13 0.03 0.00 -0.25 -0.04 0.97 0.71 1nrzC1 VAL 121 HG23 0.02 -0.01 -0.41 -0.04 0.95 0.51 1nrzC1 SER 122 H 0.08 0.64 0.18 -0.55 8.46 8.82 1nrzC1 SER 122 HA 0.11 0.11 0.97 -0.75 4.49 4.92 1nrzC1 SER 122 HB2 0.10 0.13 -0.30 -0.04 3.95 3.84 1nrzC1 SER 122 HB3 0.11 -0.05 -0.36 -0.04 3.93 3.59 1nrzC1 LEU 123 H 0.05 0.86 0.32 -0.55 8.37 9.05 1nrzC1 LEU 123 HA 0.04 0.13 1.02 -0.75 4.35 4.79 1nrzC1 LEU 123 HB2 0.06 0.07 -0.08 -0.04 1.64 1.65 1nrzC1 LEU 123 HB3 0.09 -0.05 0.02 -0.04 1.64 1.66 1nrzC1 LEU 123 HG 0.07 -0.06 -0.53 -0.04 1.64 1.07 1nrzC1 LEU 123 HD13 0.06 0.01 -0.15 -0.04 0.93 0.81 1nrzC1 LEU 123 HD23 0.21 0.04 -0.16 -0.04 0.89 0.93 1nrzC1 ASP 124 H 0.02 0.03 0.24 -0.55 8.40 8.15 1nrzC1 ASP 124 HA 0.00 0.32 0.94 -0.75 4.63 5.14 1nrzC1 ASP 124 HB2 -0.01 0.11 0.29 -0.04 2.71 3.06 1nrzC1 ASP 124 HB3 -0.04 0.20 0.12 -0.04 2.70 2.94 1nrzC1 PRO 125 HA 0.04 0.13 0.54 -0.51 4.44 4.63 1nrzC1 PRO 125 HB2 0.02 0.02 0.05 -0.04 2.28 2.32 1nrzC1 PRO 125 HB3 0.03 0.10 0.10 -0.04 2.02 2.21 1nrzC1 PRO 125 HG2 0.02 0.10 0.11 -0.04 2.03 2.22 1nrzC1 PRO 125 HG3 0.03 0.11 0.10 -0.04 2.03 2.23 1nrzC1 PRO 125 HD2 0.00 0.12 0.28 -0.04 3.68 4.04 1nrzC1 PRO 125 HD3 0.01 0.23 0.27 -0.04 3.65 4.12 1nrzC1 GLN 126 H 0.03 0.16 -0.15 -0.55 8.47 7.96 1nrzC1 GLN 126 HA 0.05 0.15 0.46 -0.75 4.36 4.27 1nrzC1 GLN 126 HB2 0.05 -0.05 0.08 -0.04 2.15 2.19 1nrzC1 GLN 126 HB3 0.08 0.02 -0.02 -0.04 2.02 2.06 1nrzC1 GLN 126 HG2 -0.05 0.05 0.03 -0.04 2.40 2.38 1nrzC1 GLN 126 HG3 -0.01 0.05 0.03 -0.04 2.39 2.41 1nrzC1 GLN 126 HE21 -0.01 0.08 0.09 -0.04 6.97 7.09 1nrzC1 GLN 126 HE22 -0.02 -0.00 0.07 -0.04 7.69 7.70 1nrzC1 ASP 127 H 0.06 0.07 -0.19 -0.55 8.40 7.80 1nrzC1 ASP 127 HA -0.25 0.00 0.42 -0.75 4.63 4.05 1nrzC1 ASP 127 HB2 0.05 0.15 0.22 -0.04 2.71 3.09 1nrzC1 ASP 127 HB3 0.02 0.05 0.03 -0.04 2.70 2.76 1nrzC1 ILE 128 H 0.06 0.46 -0.18 -0.55 8.25 8.04 1nrzC1 ILE 128 HA 0.20 0.01 0.32 -0.75 4.18 3.97 1nrzC1 ILE 128 HB 0.06 0.09 0.15 -0.04 1.89 2.15 1nrzC1 ILE 128 HG12 0.08 -0.01 -0.04 -0.04 1.49 1.47 1nrzC1 ILE 128 HG13 0.08 -0.01 -0.05 -0.04 1.21 1.19 1nrzC1 ILE 128 HG23 0.06 0.01 -0.13 -0.04 0.93 0.83 1nrzC1 ILE 128 HD13 0.04 0.01 -0.13 -0.04 0.88 0.76 1nrzC1 GLN 129 H 0.03 0.46 -0.27 -0.55 8.47 8.15 1nrzC1 GLN 129 HA 0.03 0.03 0.33 -0.75 4.36 4.00 1nrzC1 GLN 129 HB2 0.03 0.10 0.15 -0.04 2.15 2.39 1nrzC1 GLN 129 HB3 0.03 0.09 0.17 -0.04 2.02 2.27 1nrzC1 GLN 129 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.34 1nrzC1 GLN 129 HG3 0.01 -0.04 -0.13 -0.04 2.39 2.19 1nrzC1 GLN 129 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 1nrzC1 GLN 129 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 1nrzC1 ALA 130 H -0.09 0.48 -0.15 -0.55 8.40 8.09 1nrzC1 ALA 130 HA -0.10 0.04 0.41 -0.75 4.34 3.93 1nrzC1 ALA 130 HB3 -0.45 0.02 0.01 -0.04 1.41 0.95 1nrzC1 PHE 131 H -0.14 0.49 -0.21 -0.55 8.34 7.93 1nrzC1 PHE 131 HA -0.08 0.01 0.47 -0.75 4.62 4.27 1nrzC1 PHE 131 HB2 -0.05 0.18 0.14 -0.04 3.15 3.38 1nrzC1 PHE 131 HB3 -0.04 -0.06 -0.03 -0.04 3.06 2.89 1nrzC1 PHE 131 HD2 -0.07 0.04 -0.08 -0.04 7.28 7.12 1nrzC1 PHE 131 HE2 -0.08 0.00 -0.10 -0.04 7.38 7.16 1nrzC1 PHE 131 HZ -0.07 -0.03 -0.09 -0.04 7.32 7.09 1nrzC1 ARG 132 H 0.08 0.47 -0.14 -0.55 8.46 8.32 1nrzC1 ARG 132 HA 0.05 0.00 0.45 -0.75 4.34 4.09 1nrzC1 ARG 132 HB2 0.03 0.13 0.16 -0.04 1.90 2.18 1nrzC1 ARG 132 HB3 0.03 -0.03 0.03 -0.04 1.80 1.79 1nrzC1 ARG 132 HG2 0.05 -0.06 0.01 -0.04 1.67 1.63 1nrzC1 ARG 132 HG3 0.06 0.18 0.01 -0.04 1.67 1.88 1nrzC1 ARG 132 HD2 0.04 -0.01 -0.03 -0.04 3.22 3.18 1nrzC1 ARG 132 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.19 1nrzC1 GLU 133 H -0.00 0.52 -0.12 -0.55 8.60 8.45 1nrzC1 GLU 133 HA -0.00 0.04 0.48 -0.75 4.29 4.06 1nrzC1 GLU 133 HB2 -0.04 0.04 0.13 -0.04 2.09 2.18 1nrzC1 GLU 133 HB3 -0.02 -0.01 0.02 -0.04 1.99 1.94 1nrzC1 GLU 133 HG2 -0.01 0.18 0.03 -0.04 2.34 2.51 1nrzC1 GLU 133 HG3 -0.01 -0.07 -0.03 -0.04 2.34 2.19 1nrzC1 LEU 134 H -0.02 0.49 -0.17 -0.55 8.37 8.13 1nrzC1 LEU 134 HA -0.03 0.05 0.43 -0.75 4.35 4.05 1nrzC1 LEU 134 HB2 0.04 0.07 0.17 -0.04 1.64 1.89 1nrzC1 LEU 134 HB3 0.01 0.01 -0.04 -0.04 1.64 1.57 1nrzC1 LEU 134 HG -0.12 0.05 0.03 -0.04 1.64 1.56 1nrzC1 LEU 134 HD13 -0.18 -0.02 -0.08 -0.04 0.93 0.60 1nrzC1 LEU 134 HD23 -0.11 -0.01 -0.12 -0.04 0.89 0.61 1nrzC1 ASP 135 H 0.04 0.44 -0.18 -0.55 8.40 8.15 1nrzC1 ASP 135 HA 0.02 0.22 0.44 -0.75 4.63 4.56 1nrzC1 ASP 135 HB2 0.03 -0.07 0.14 -0.04 2.71 2.77 1nrzC1 ASP 135 HB3 0.03 0.11 0.21 -0.04 2.70 3.00 1nrzC1 LYS 136 H 0.01 0.49 -0.13 -0.55 8.42 8.24 1nrzC1 LYS 136 HA 0.01 -0.01 0.41 -0.75 4.32 3.98 1nrzC1 LYS 136 HB2 0.00 0.12 0.16 -0.04 1.87 2.11 1nrzC1 LYS 136 HB3 0.00 -0.04 0.03 -0.04 1.79 1.74 1nrzC1 LYS 136 HG2 0.01 -0.04 0.06 -0.04 1.46 1.44 1nrzC1 LYS 136 HG3 0.01 0.13 0.06 -0.04 1.46 1.62 1nrzC1 LYS 136 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1nrzC1 LYS 136 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1nrzC1 LYS 136 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1nrzC1 LYS 136 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.87 1nrzC1 LEU 137 H -0.00 0.32 -0.55 -0.55 8.37 7.59 1nrzC1 LEU 137 HA 0.00 0.10 0.67 -0.75 4.35 4.36 1nrzC1 LEU 137 HB2 -0.01 0.08 0.12 -0.04 1.64 1.78 1nrzC1 LEU 137 HB3 -0.01 -0.02 0.13 -0.04 1.64 1.70 1nrzC1 LEU 137 HG -0.01 0.06 -0.04 -0.04 1.64 1.61 1nrzC1 LEU 137 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.77 1nrzC1 LEU 137 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 1nrzC1 GLY 138 H 0.01 0.49 -0.38 -0.55 8.43 7.99 1nrzC1 GLY 138 HA2 0.01 -0.01 0.26 -0.51 4.01 3.76 1nrzC1 GLY 138 HA3 0.01 0.06 0.53 -0.51 4.01 4.11 1nrzC1 VAL 139 H 0.00 0.37 -0.07 -0.55 8.24 8.00 1nrzC1 VAL 139 HA 0.01 0.27 0.62 -0.75 4.13 4.27 1nrzC1 VAL 139 HB 0.00 -0.13 -0.11 -0.04 2.12 1.85 1nrzC1 VAL 139 HG13 0.00 -0.01 -0.34 -0.04 0.97 0.58 1nrzC1 VAL 139 HG23 -0.01 0.06 -0.05 -0.04 0.95 0.90 1nrzC1 LYS 140 H 0.01 0.76 0.40 -0.55 8.42 9.04 1nrzC1 LYS 140 HA 0.01 0.03 0.64 -0.75 4.32 4.24 1nrzC1 LYS 140 HB2 0.01 0.03 0.23 -0.04 1.87 2.10 1nrzC1 LYS 140 HB3 0.01 -0.07 0.00 -0.04 1.79 1.69 1nrzC1 LYS 140 HG2 0.01 -0.05 0.00 -0.04 1.46 1.38 1nrzC1 LYS 140 HG3 0.01 0.22 0.07 -0.04 1.46 1.73 1nrzC1 LYS 140 HD2 0.01 0.01 -0.00 -0.04 1.69 1.67 1nrzC1 LYS 140 HD3 0.01 -0.07 -0.01 -0.04 1.68 1.57 1nrzC1 LYS 140 HE2 0.01 -0.04 0.00 -0.04 2.99 2.92 1nrzC1 LYS 140 HE3 0.01 0.09 0.02 -0.04 2.99 3.08 1nrzC1 LEU 141 H -0.01 0.14 0.18 -0.55 8.37 8.14 1nrzC1 LEU 141 HA -0.01 0.26 0.91 -0.75 4.35 4.75 1nrzC1 LEU 141 HB2 -0.06 -0.14 0.21 -0.04 1.64 1.61 1nrzC1 LEU 141 HB3 -0.12 -0.05 0.02 -0.04 1.64 1.44 1nrzC1 LEU 141 HG 0.02 0.20 -0.09 -0.04 1.64 1.73 1nrzC1 LEU 141 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 1nrzC1 LEU 141 HD23 0.11 0.01 -0.20 -0.04 0.89 0.77 1nrzC1 ASP 142 H -0.02 0.87 0.35 -0.55 8.40 9.06 1nrzC1 ASP 142 HA -0.01 0.13 0.90 -0.75 4.63 4.90 1nrzC1 ASP 142 HB2 0.03 0.03 -0.09 -0.04 2.71 2.64 1nrzC1 ASP 142 HB3 0.02 0.06 -0.03 -0.04 2.70 2.71 1nrzC1 LEU 143 H -0.02 0.47 0.31 -0.55 8.37 8.59 1nrzC1 LEU 143 HA -0.02 0.20 1.11 -0.75 4.35 4.88 1nrzC1 LEU 143 HB2 -0.09 -0.11 0.03 -0.04 1.64 1.43 1nrzC1 LEU 143 HB3 -0.03 0.05 0.22 -0.04 1.64 1.84 1nrzC1 LEU 143 HG 0.00 0.01 -0.18 -0.04 1.64 1.43 1nrzC1 LEU 143 HD13 -0.03 0.08 -0.07 -0.04 0.93 0.86 1nrzC1 LEU 143 HD23 -0.04 -0.03 -0.10 -0.04 0.89 0.68 1nrzC1 ARG 144 H 0.06 0.43 0.11 -0.55 8.46 8.52 1nrzC1 ARG 144 HA 0.10 0.00 0.37 -0.75 4.34 4.06 1nrzC1 ARG 144 HB2 0.23 0.09 -0.19 -0.04 1.90 1.99 1nrzC1 ARG 144 HB3 0.12 0.20 -0.06 -0.04 1.80 2.01 1nrzC1 ARG 144 HG2 0.16 -0.20 -0.53 -0.04 1.67 1.05 1nrzC1 ARG 144 HG3 0.46 -0.04 -0.21 -0.04 1.67 1.84 1nrzC1 ARG 144 HD2 0.17 0.20 -0.15 -0.04 3.22 3.41 1nrzC1 ARG 144 HD3 0.11 0.02 -0.24 -0.04 3.22 3.07 1nrzC1 VAL 145 H 0.14 0.09 0.11 -0.55 8.24 8.03 1nrzC1 VAL 145 HA 0.19 0.19 0.57 -0.75 4.13 4.33 1nrzC1 VAL 145 HB 0.12 -0.06 0.16 -0.04 2.12 2.30 1nrzC1 VAL 145 HG13 0.16 0.00 -0.07 -0.04 0.97 1.02 1nrzC1 VAL 145 HG23 0.09 0.04 0.06 -0.04 0.95 1.10 1nrzC1 VAL 146 H 0.16 0.08 0.05 -0.55 8.24 7.99 1nrzC1 VAL 146 HA 0.16 0.23 0.83 -0.75 4.13 4.60 1nrzC1 VAL 146 HB -0.10 -0.01 0.07 -0.04 2.12 2.04 1nrzC1 VAL 146 HG13 0.08 0.01 -0.11 -0.04 0.97 0.91 1nrzC1 VAL 146 HG23 -0.01 -0.03 -0.03 -0.04 0.95 0.84 1nrzC1 ALA 147 H -0.98 0.16 0.08 -0.55 8.40 7.11 1nrzC1 ALA 147 HA -1.07 0.12 0.15 -0.75 4.34 2.79 1nrzC1 ALA 147 HB3 -1.16 0.02 0.02 -0.04 1.41 0.25 1nrzC1 SER 148 H -0.24 -0.05 -0.33 -0.55 8.46 7.29 1nrzC1 SER 148 HA -0.12 0.16 0.36 -0.75 4.49 4.14 1nrzC1 SER 148 HB2 -0.08 0.03 0.06 -0.04 3.95 3.92 1nrzC1 SER 148 HB3 -0.13 -0.01 0.01 -0.04 3.93 3.76 1nrzC1 ASP 149 H -0.05 0.31 -0.34 -0.55 8.40 7.77 1nrzC1 ASP 149 HA -0.01 0.02 0.42 -0.75 4.63 4.31 1nrzC1 ASP 149 HB2 0.06 0.08 0.05 -0.04 2.71 2.86 1nrzC1 ASP 149 HB3 0.04 0.14 0.02 -0.04 2.70 2.86 1nrzC1 PRO 150 HA 0.01 0.05 0.45 -0.51 4.44 4.43 1nrzC1 PRO 150 HB2 0.01 0.04 -0.00 -0.04 2.28 2.28 1nrzC1 PRO 150 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 1nrzC1 PRO 150 HG2 0.00 -0.01 0.10 -0.04 2.03 2.08 1nrzC1 PRO 150 HG3 -0.00 0.05 0.12 -0.04 2.03 2.16 1nrzC1 PRO 150 HD2 0.01 0.02 0.21 -0.04 3.68 3.88 1nrzC1 PRO 150 HD3 -0.00 0.12 0.25 -0.04 3.65 3.97 1nrzC1 SER 151 H 0.02 0.07 0.17 -0.55 8.46 8.17 1nrzC1 SER 151 HA 0.04 0.20 0.50 -0.75 4.49 4.48 1nrzC1 SER 151 HB2 0.04 0.07 0.04 -0.04 3.95 4.06 1nrzC1 SER 151 HB3 0.02 -0.03 0.07 -0.04 3.93 3.95 1nrzC1 VAL 152 H 0.01 0.27 0.33 -0.55 8.24 8.30 1nrzC1 VAL 152 HA -0.00 0.18 0.88 -0.75 4.13 4.43 1nrzC1 VAL 152 HB -0.01 0.05 0.14 -0.04 2.12 2.27 1nrzC1 VAL 152 HG13 -0.02 -0.05 -0.28 -0.04 0.97 0.58 1nrzC1 VAL 152 HG23 0.00 0.04 -0.10 -0.04 0.95 0.85 1nrzC1 ASN 153 H -0.02 0.21 0.13 -0.55 8.53 8.30 1nrzC1 ASN 153 HA -0.04 0.27 0.90 -0.75 4.76 5.13 1nrzC1 ASN 153 HB2 -0.02 0.13 0.13 -0.04 2.88 3.09 1nrzC1 ASN 153 HB3 -0.02 0.01 0.22 -0.04 2.79 2.96 1nrzC1 ASN 153 HD21 -0.03 0.00 0.09 -0.04 7.03 7.05 1nrzC1 ASN 153 HD22 -0.03 0.21 0.16 -0.04 7.74 8.04 1nrzC1 ILE 154 H -0.10 0.31 0.16 -0.55 8.25 8.07 1nrzC1 ILE 154 HA -0.10 0.10 0.31 -0.75 4.18 3.73 1nrzC1 ILE 154 HB -0.25 0.07 0.02 -0.04 1.89 1.69 1nrzC1 ILE 154 HG12 -0.26 -0.01 -0.15 -0.04 1.49 1.03 1nrzC1 ILE 154 HG13 -0.19 0.01 -0.02 -0.04 1.21 0.96 1nrzC1 ILE 154 HG23 -0.37 0.02 -0.07 -0.04 0.93 0.48 1nrzC1 ILE 154 HD13 -0.77 0.01 -0.11 -0.04 0.88 -0.03 1nrzC1 LEU 155 H -0.08 0.13 -0.12 -0.55 8.37 7.76 1nrzC1 LEU 155 HA -0.04 0.10 0.46 -0.75 4.35 4.12 1nrzC1 LEU 155 HB2 -0.02 -0.01 0.07 -0.04 1.64 1.64 1nrzC1 LEU 155 HB3 -0.01 0.08 -0.02 -0.04 1.64 1.66 1nrzC1 LEU 155 HG -0.04 -0.05 0.00 -0.04 1.64 1.51 1nrzC1 LEU 155 HD13 0.02 0.04 -0.02 -0.04 0.93 0.93 1nrzC1 LEU 155 HD23 0.03 -0.01 -0.15 -0.04 0.89 0.72 1nrzC1 ASP 156 H -0.03 0.07 -0.24 -0.55 8.40 7.65 1nrzC1 ASP 156 HA -0.01 0.11 0.42 -0.75 4.63 4.39 1nrzC1 ASP 156 HB2 -0.02 0.09 0.15 -0.04 2.71 2.89 1nrzC1 ASP 156 HB3 -0.01 0.05 -0.01 -0.04 2.70 2.69 1nrzC1 LYS 157 H -0.04 0.36 -0.20 -0.55 8.42 7.99 1nrzC1 LYS 157 HA -0.02 0.06 0.37 -0.75 4.32 3.98 1nrzC1 LYS 157 HB2 -0.03 0.02 0.05 -0.04 1.87 1.87 1nrzC1 LYS 157 HB3 -0.05 0.07 0.10 -0.04 1.79 1.87 1nrzC1 LYS 157 HG2 -0.02 -0.07 -0.09 -0.04 1.46 1.23 1nrzC1 LYS 157 HG3 -0.02 0.04 -0.17 -0.04 1.46 1.26 1nrzC1 LYS 157 HD2 -0.02 0.01 0.06 -0.04 1.69 1.70 1nrzC1 LYS 157 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.58 1nrzC1 LYS 157 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.94 1nrzC1 LYS 157 HE3 -0.01 0.05 0.02 -0.04 2.99 3.01 1nrzC1 ILE 158 H -0.04 0.59 -0.11 -0.55 8.25 8.15 1nrzC1 ILE 158 HA -0.01 0.03 0.48 -0.75 4.18 3.93 1nrzC1 ILE 158 HB -0.01 0.05 0.16 -0.04 1.89 2.04 1nrzC1 ILE 158 HG12 0.00 -0.04 -0.02 -0.04 1.49 1.39 1nrzC1 ILE 158 HG13 -0.05 0.08 0.03 -0.04 1.21 1.23 1nrzC1 ILE 158 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 1nrzC1 ILE 158 HD13 -0.01 -0.05 -0.11 -0.04 0.88 0.67 1nrzC1 ASN 159 H -0.01 0.53 -0.24 -0.55 8.53 8.26 1nrzC1 ASN 159 HA -0.01 0.11 0.35 -0.75 4.76 4.45 1nrzC1 ASN 159 HB2 -0.01 0.05 0.12 -0.04 2.88 3.00 1nrzC1 ASN 159 HB3 -0.00 0.01 0.07 -0.04 2.79 2.82 1nrzC1 ASN 159 HD21 0.01 -0.13 -0.07 -0.04 7.03 6.79 1nrzC1 ASN 159 HD22 0.00 -0.03 -0.08 -0.04 7.74 7.59 1nrzC1 GLU 160 H -0.02 0.27 -0.61 -0.55 8.60 7.69 1nrzC1 GLU 160 HA -0.02 -0.01 0.46 -0.75 4.29 3.97 1nrzC1 GLU 160 HB2 -0.02 0.28 0.18 -0.04 2.09 2.48 1nrzC1 GLU 160 HB3 -0.02 -0.03 -0.01 -0.04 1.99 1.89 1nrzC1 GLU 160 HG2 -0.02 -0.05 0.07 -0.04 2.34 2.30 1nrzC1 GLU 160 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.31 1nrzC1 THR 161 H -0.04 0.40 -0.23 -0.55 8.28 7.86 1nrzC1 THR 161 HA -0.09 0.19 0.94 -0.75 4.39 4.68 1nrzC1 THR 161 HB -0.04 -0.01 -0.17 -0.04 4.32 4.06 1nrzC1 THR 161 HG23 -0.03 0.01 -0.05 -0.04 1.22 1.11 1nrzC1 ALA 162 H -0.08 0.30 0.09 -0.55 8.40 8.17 1nrzC1 ALA 162 HA -0.25 0.09 0.78 -0.75 4.34 4.21 1nrzC1 ALA 162 HB3 -0.02 -0.01 -0.00 -0.04 1.41 1.34 1nrzC1 PHE 163 H -0.19 0.04 0.11 -0.55 8.34 7.75 1nrzC1 PHE 163 HA 0.01 0.14 0.50 -0.75 4.62 4.52 1nrzC1 PHE 163 HB2 0.01 -0.03 -0.00 -0.04 3.15 3.08 1nrzC1 PHE 163 HB3 0.01 -0.02 0.08 -0.04 3.06 3.08 1nrzC1 PHE 163 HD2 0.01 -0.00 0.04 -0.04 7.28 7.28 1nrzC1 PHE 163 HE2 0.01 0.00 0.00 -0.04 7.38 7.35 1nrzC1 PHE 163 HZ 0.01 0.00 -0.00 -0.04 7.32 7.28 1nrzC1 CYS 164 H 0.16 0.15 0.06 -0.55 8.50 8.32 1nrzC1 CYS 164 HA 0.07 0.03 0.16 -0.75 4.58 4.08 1nrzC1 CYS 164 HB2 0.08 0.52 0.58 -0.04 2.97 4.10 1nrzC1 CYS 164 HB3 0.05 -0.04 0.09 -0.04 2.97 3.03