============================================================================= 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 4.115 0.161 19.973 -99.200 -91.000 TRP 21 1.040 -3.585 -1.687 17.307 -99.200 -91.000 TRP6 21 1.020 -5.634 -2.852 17.482 -99.200 -91.000 PHE 38 1.000 -0.451 15.527 33.999 -99.200 -91.000 TYR 69 0.840 -16.789 9.014 29.787 -99.200 -91.000 HIS 70 0.900 -17.955 11.349 34.277 -99.200 -91.000 TYR 74 0.840 -13.262 18.398 26.022 -99.200 -91.000 PHE 80 1.000 -5.643 4.327 20.169 -99.200 -91.000 TYR 81 0.840 -10.465 6.725 27.435 -99.200 -91.000 PHE 83 1.000 -7.178 2.942 29.899 -99.200 -91.000 HIS 87 0.900 -3.562 -3.594 38.539 -99.200 -91.000 TRP 109 1.040 8.816 -11.593 32.169 -99.200 -91.000 TRP6 109 1.020 10.884 -11.208 33.230 -99.200 -91.000 PHE 130 1.000 -6.369 -8.016 31.987 -99.200 -91.000 PHE 162 1.000 -6.799 -25.843 39.421 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nrzA1 MET 2 HA -0.04 0.05 0.19 -0.75 4.52 3.97 1nrzA1 MET 2 HB2 -0.19 -0.06 0.02 -0.04 2.15 1.88 1nrzA1 MET 2 HB3 -0.03 -0.12 -0.17 -0.04 2.03 1.67 1nrzA1 MET 2 HG2 -0.01 -0.02 -0.03 -0.04 2.63 2.53 1nrzA1 MET 2 HG3 -0.02 0.10 -0.02 -0.04 2.56 2.58 1nrzA1 MET 2 HE3 -0.18 -0.01 -0.16 -0.04 2.10 1.71 1nrzA1 GLN 3 H -0.03 0.76 0.15 -0.55 8.47 8.80 1nrzA1 GLN 3 HA 0.01 0.13 0.92 -0.75 4.36 4.66 1nrzA1 GLN 3 HB2 -0.01 0.06 0.01 -0.04 2.15 2.17 1nrzA1 GLN 3 HB3 -0.01 -0.07 0.09 -0.04 2.02 1.99 1nrzA1 GLN 3 HG2 0.01 0.01 -0.27 -0.04 2.40 2.11 1nrzA1 GLN 3 HG3 0.01 0.00 0.02 -0.04 2.39 2.38 1nrzA1 GLN 3 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.89 1nrzA1 GLN 3 HE22 0.01 0.03 -0.07 -0.04 7.69 7.62 1nrzA1 ILE 4 H 0.04 0.23 0.10 -0.55 8.25 8.08 1nrzA1 ILE 4 HA -0.10 0.13 0.73 -0.75 4.18 4.18 1nrzA1 ILE 4 HB 0.06 0.03 0.21 -0.04 1.89 2.15 1nrzA1 ILE 4 HG12 -0.23 -0.06 -0.10 -0.04 1.49 1.06 1nrzA1 ILE 4 HG13 0.10 0.04 -0.10 -0.04 1.21 1.21 1nrzA1 ILE 4 HG23 0.00 -0.04 -0.15 -0.04 0.93 0.70 1nrzA1 ILE 4 HD13 0.26 0.05 -0.08 -0.04 0.88 1.07 1nrzA1 THR 5 H -0.02 0.46 0.40 -0.55 8.28 8.57 1nrzA1 THR 5 HA 0.00 0.15 0.85 -0.75 4.39 4.65 1nrzA1 THR 5 HB -0.00 0.05 0.16 -0.04 4.32 4.49 1nrzA1 THR 5 HG23 0.00 0.02 -0.03 -0.04 1.22 1.17 1nrzA1 LEU 6 H -0.00 0.32 0.21 -0.55 8.37 8.35 1nrzA1 LEU 6 HA -0.04 0.12 0.61 -0.75 4.35 4.29 1nrzA1 LEU 6 HB2 -0.22 0.05 -0.23 -0.04 1.64 1.20 1nrzA1 LEU 6 HB3 -0.46 -0.10 0.05 -0.04 1.64 1.09 1nrzA1 LEU 6 HG -0.12 0.09 -0.02 -0.04 1.64 1.54 1nrzA1 LEU 6 HD13 -0.94 -0.00 -0.10 -0.04 0.93 -0.16 1nrzA1 LEU 6 HD23 -0.25 -0.01 -0.08 -0.04 0.89 0.50 1nrzA1 ALA 7 H 0.04 0.29 0.15 -0.55 8.40 8.33 1nrzA1 ALA 7 HA 0.34 0.16 0.89 -0.75 4.34 4.97 1nrzA1 ALA 7 HB3 0.31 0.03 0.09 -0.04 1.41 1.80 1nrzA1 ARG 8 H 0.29 0.60 0.18 -0.55 8.46 8.99 1nrzA1 ARG 8 HA 0.00 0.40 1.10 -0.75 4.34 5.09 1nrzA1 ARG 8 HB2 -0.29 0.02 -0.16 -0.04 1.90 1.43 1nrzA1 ARG 8 HB3 0.18 0.08 0.07 -0.04 1.80 2.08 1nrzA1 ARG 8 HG2 -0.03 -0.13 -0.45 -0.04 1.67 1.02 1nrzA1 ARG 8 HG3 -0.21 0.03 -0.22 -0.04 1.67 1.23 1nrzA1 ARG 8 HD2 -1.22 0.04 -0.10 -0.04 3.22 1.90 1nrzA1 ARG 8 HD3 -0.26 -0.00 -0.09 -0.04 3.22 2.83 1nrzA1 ILE 9 H 0.05 0.69 0.34 -0.55 8.25 8.79 1nrzA1 ILE 9 HA 0.16 0.15 0.85 -0.75 4.18 4.59 1nrzA1 ILE 9 HB 0.09 -0.05 0.21 -0.04 1.89 2.09 1nrzA1 ILE 9 HG12 0.02 -0.07 -0.28 -0.04 1.49 1.12 1nrzA1 ILE 9 HG13 0.03 0.08 -0.15 -0.04 1.21 1.13 1nrzA1 ILE 9 HG23 0.08 -0.02 -0.36 -0.04 0.93 0.58 1nrzA1 ILE 9 HD13 0.03 -0.01 -0.18 -0.04 0.88 0.67 1nrzA1 ASP 10 H 0.08 0.66 0.18 -0.55 8.40 8.77 1nrzA1 ASP 10 HA 0.06 0.09 0.66 -0.75 4.63 4.68 1nrzA1 ASP 10 HB2 0.03 0.08 -0.13 -0.04 2.71 2.65 1nrzA1 ASP 10 HB3 0.08 0.05 0.10 -0.04 2.70 2.90 1nrzA1 ASP 11 H 0.03 0.50 0.23 -0.55 8.40 8.61 1nrzA1 ASP 11 HA 0.03 0.11 0.52 -0.75 4.63 4.53 1nrzA1 ASP 11 HB2 0.02 -0.02 0.23 -0.04 2.71 2.90 1nrzA1 ASP 11 HB3 0.03 0.15 0.29 -0.04 2.70 3.13 1nrzA1 ARG 12 H -0.04 0.06 -0.39 -0.55 8.46 7.54 1nrzA1 ARG 12 HA -0.05 0.18 0.76 -0.75 4.34 4.48 1nrzA1 ARG 12 HB2 -0.68 0.03 -0.11 -0.04 1.90 1.10 1nrzA1 ARG 12 HB3 -0.28 0.03 0.02 -0.04 1.80 1.53 1nrzA1 ARG 12 HG2 -0.09 -0.01 -0.18 -0.04 1.67 1.35 1nrzA1 ARG 12 HG3 -0.19 -0.03 -0.07 -0.04 1.67 1.34 1nrzA1 ARG 12 HD2 -0.08 0.03 -0.03 -0.04 3.22 3.10 1nrzA1 ARG 12 HD3 -0.08 -0.03 -0.04 -0.04 3.22 3.03 1nrzA1 LEU 13 H 0.05 0.39 -0.30 -0.55 8.37 7.96 1nrzA1 LEU 13 HA 0.03 0.06 0.27 -0.75 4.35 3.96 1nrzA1 LEU 13 HB2 0.03 0.15 -0.29 -0.04 1.64 1.49 1nrzA1 LEU 13 HB3 -0.01 -0.02 0.01 -0.04 1.64 1.58 1nrzA1 LEU 13 HG 0.01 0.03 -0.38 -0.04 1.64 1.26 1nrzA1 LEU 13 HD13 -0.01 -0.02 -0.13 -0.04 0.93 0.74 1nrzA1 LEU 13 HD23 -0.01 0.03 -0.12 -0.04 0.89 0.75 1nrzA1 ILE 14 H 0.04 0.12 0.11 -0.55 8.25 7.97 1nrzA1 ILE 14 HA 0.05 0.08 0.82 -0.75 4.18 4.37 1nrzA1 ILE 14 HB 0.01 0.00 0.14 -0.04 1.89 2.00 1nrzA1 ILE 14 HG12 -0.08 0.03 -0.11 -0.04 1.49 1.29 1nrzA1 ILE 14 HG13 -0.06 -0.14 -0.10 -0.04 1.21 0.87 1nrzA1 ILE 14 HG23 0.01 0.01 -0.12 -0.04 0.93 0.80 1nrzA1 ILE 14 HD13 -0.06 0.04 -0.11 -0.04 0.88 0.71 1nrzA1 HIS 15 H -0.07 0.12 -0.04 -0.55 8.41 7.88 1nrzA1 HIS 15 HA 0.03 0.20 0.85 -0.75 4.63 4.95 1nrzA1 HIS 15 HB2 0.04 -0.05 0.04 -0.04 3.26 3.25 1nrzA1 HIS 15 HB3 0.04 0.21 -0.21 -0.04 3.20 3.19 1nrzA1 HIS 15 HD2 0.05 0.29 -0.67 -0.04 6.97 6.60 1nrzA1 HIS 15 HE1 0.11 0.02 -0.04 -0.04 7.75 7.79 1nrzA1 GLY 16 H 0.05 0.25 -0.02 -0.55 8.43 8.16 1nrzA1 GLY 16 HA2 0.03 0.14 0.31 -0.51 4.01 3.98 1nrzA1 GLY 16 HA3 0.04 0.03 0.31 -0.51 4.01 3.87 1nrzA1 GLN 17 H 0.02 0.17 0.19 -0.55 8.47 8.30 1nrzA1 GLN 17 HA 0.00 0.08 0.30 -0.75 4.36 3.99 1nrzA1 GLN 17 HB2 0.01 -0.01 0.16 -0.04 2.15 2.27 1nrzA1 GLN 17 HB3 -0.01 0.04 0.04 -0.04 2.02 2.05 1nrzA1 GLN 17 HG2 0.00 0.05 0.07 -0.04 2.40 2.48 1nrzA1 GLN 17 HG3 0.01 -0.03 0.13 -0.04 2.39 2.46 1nrzA1 GLN 17 HE21 0.00 0.02 0.02 -0.04 6.97 6.97 1nrzA1 GLN 17 HE22 0.01 0.01 0.03 -0.04 7.69 7.69 1nrzA1 VAL 18 H -0.02 0.18 -0.10 -0.55 8.24 7.75 1nrzA1 VAL 18 HA 0.00 0.02 0.35 -0.75 4.13 3.75 1nrzA1 VAL 18 HB -0.19 0.09 0.09 -0.04 2.12 2.06 1nrzA1 VAL 18 HG13 0.26 0.00 -0.10 -0.04 0.97 1.09 1nrzA1 VAL 18 HG23 0.08 -0.01 0.04 -0.04 0.95 1.02 1nrzA1 THR 19 H -0.16 0.27 -0.28 -0.55 8.28 7.56 1nrzA1 THR 19 HA 0.25 0.08 0.43 -0.75 4.39 4.39 1nrzA1 THR 19 HB -0.01 0.10 -0.00 -0.04 4.32 4.38 1nrzA1 THR 19 HG23 0.11 0.01 -0.03 -0.04 1.22 1.27 1nrzA1 THR 20 H 0.03 0.38 -0.21 -0.55 8.28 7.94 1nrzA1 THR 20 HA 0.09 0.08 0.38 -0.75 4.39 4.19 1nrzA1 THR 20 HB 0.02 0.05 0.12 -0.04 4.32 4.46 1nrzA1 THR 20 HG23 0.02 0.00 -0.09 -0.04 1.22 1.12 1nrzA1 VAL 21 H 0.02 0.61 -0.08 -0.55 8.24 8.24 1nrzA1 VAL 21 HA -0.04 0.04 0.42 -0.75 4.13 3.80 1nrzA1 VAL 21 HB -0.14 0.10 0.18 -0.04 2.12 2.22 1nrzA1 VAL 21 HG13 -0.28 -0.02 -0.09 -0.04 0.97 0.54 1nrzA1 VAL 21 HG23 -0.07 0.02 0.03 -0.04 0.95 0.90 1nrzA1 TRP 22 H 0.19 0.48 -0.12 -0.55 7.97 7.97 1nrzA1 TRP 22 HA -0.07 -0.02 0.43 -0.75 4.62 4.21 1nrzA1 TRP 22 HB2 0.07 0.12 0.21 -0.04 3.23 3.58 1nrzA1 TRP 22 HB3 -0.13 -0.02 -0.01 -0.04 3.23 3.03 1nrzA1 TRP 22 HD1 0.02 0.04 -0.06 -0.04 7.22 7.18 1nrzA1 TRP 22 HE1 0.04 0.49 0.18 -0.04 10.20 10.86 1nrzA1 TRP 22 HE3 -0.15 -0.01 0.04 -0.04 7.59 7.42 1nrzA1 TRP 22 HZ2 0.01 0.11 -0.66 -0.04 7.44 6.86 1nrzA1 TRP 22 HZ3 -0.06 0.05 -0.04 -0.04 7.13 7.04 1nrzA1 TRP 22 HH2 -0.01 0.06 -0.17 -0.04 7.19 7.03 1nrzA1 SER 23 H 0.25 0.52 -0.30 -0.55 8.46 8.39 1nrzA1 SER 23 HA 0.25 -0.04 0.31 -0.75 4.49 4.26 1nrzA1 SER 23 HB2 0.23 -0.02 0.04 -0.04 3.95 4.16 1nrzA1 SER 23 HB3 0.31 0.02 0.08 -0.04 3.93 4.30 1nrzA1 LYS 24 H 0.06 0.38 -0.29 -0.55 8.42 8.01 1nrzA1 LYS 24 HA 0.03 0.08 0.57 -0.75 4.32 4.24 1nrzA1 LYS 24 HB2 -0.02 0.09 0.11 -0.04 1.87 2.02 1nrzA1 LYS 24 HB3 -0.01 -0.04 0.05 -0.04 1.79 1.75 1nrzA1 LYS 24 HG2 0.02 0.01 -0.01 -0.04 1.46 1.44 1nrzA1 LYS 24 HG3 0.03 0.20 0.05 -0.04 1.46 1.69 1nrzA1 LYS 24 HD2 -0.01 -0.06 -0.03 -0.04 1.69 1.55 1nrzA1 LYS 24 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 1nrzA1 LYS 24 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.87 1nrzA1 LYS 24 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 1nrzA1 VAL 25 H 0.01 0.31 -0.16 -0.55 8.24 7.85 1nrzA1 VAL 25 HA -0.02 0.04 0.55 -0.75 4.13 3.94 1nrzA1 VAL 25 HB 0.10 0.10 0.20 -0.04 2.12 2.49 1nrzA1 VAL 25 HG13 0.07 -0.01 -0.11 -0.04 0.97 0.88 1nrzA1 VAL 25 HG23 -0.21 -0.01 0.02 -0.04 0.95 0.71 1nrzA1 ALA 26 H -0.01 0.47 -0.12 -0.55 8.40 8.20 1nrzA1 ALA 26 HA -0.04 0.11 0.29 -0.75 4.34 3.95 1nrzA1 ALA 26 HB3 -0.18 -0.03 -0.02 -0.04 1.41 1.14 1nrzA1 ASN 27 H 0.03 0.31 -0.30 -0.55 8.53 8.02 1nrzA1 ASN 27 HA 0.03 0.02 0.27 -0.75 4.76 4.33 1nrzA1 ASN 27 HB2 0.01 0.11 -0.20 -0.04 2.88 2.76 1nrzA1 ASN 27 HB3 0.01 0.12 -0.04 -0.04 2.79 2.84 1nrzA1 ASN 27 HD21 0.01 -0.07 0.03 -0.04 7.03 6.96 1nrzA1 ASN 27 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 1nrzA1 ALA 28 H 0.07 0.08 -0.27 -0.55 8.40 7.74 1nrzA1 ALA 28 HA 0.03 0.16 0.69 -0.75 4.34 4.46 1nrzA1 ALA 28 HB3 0.09 0.02 -0.28 -0.04 1.41 1.19 1nrzA1 GLN 29 H 0.02 0.23 0.23 -0.55 8.47 8.41 1nrzA1 GLN 29 HA 0.02 0.19 0.69 -0.75 4.36 4.52 1nrzA1 GLN 29 HB2 0.01 0.05 0.23 -0.04 2.15 2.40 1nrzA1 GLN 29 HB3 0.02 -0.04 0.13 -0.04 2.02 2.09 1nrzA1 GLN 29 HG2 0.02 0.05 0.08 -0.04 2.40 2.51 1nrzA1 GLN 29 HG3 0.02 0.02 0.13 -0.04 2.39 2.52 1nrzA1 GLN 29 HE21 0.02 -0.01 0.03 -0.04 6.97 6.97 1nrzA1 GLN 29 HE22 0.02 0.02 0.05 -0.04 7.69 7.73 1nrzA1 ARG 30 H 0.01 0.31 0.09 -0.55 8.46 8.33 1nrzA1 ARG 30 HA -0.01 0.21 0.95 -0.75 4.34 4.73 1nrzA1 ARG 30 HB2 -0.03 -0.02 -0.19 -0.04 1.90 1.62 1nrzA1 ARG 30 HB3 -0.05 -0.03 -0.01 -0.04 1.80 1.67 1nrzA1 ARG 30 HG2 -0.05 0.03 -0.32 -0.04 1.67 1.28 1nrzA1 ARG 30 HG3 -0.04 -0.02 -0.13 -0.04 1.67 1.45 1nrzA1 ARG 30 HD2 -0.13 0.00 -0.17 -0.04 3.22 2.88 1nrzA1 ARG 30 HD3 -0.11 -0.06 -0.17 -0.04 3.22 2.84 1nrzA1 ILE 31 H -0.04 0.85 0.33 -0.55 8.25 8.84 1nrzA1 ILE 31 HA -0.12 0.22 1.00 -0.75 4.18 4.53 1nrzA1 ILE 31 HB -0.14 -0.01 0.19 -0.04 1.89 1.89 1nrzA1 ILE 31 HG12 -0.08 -0.02 -0.03 -0.04 1.49 1.32 1nrzA1 ILE 31 HG13 -0.00 0.04 -0.12 -0.04 1.21 1.08 1nrzA1 ILE 31 HG23 -0.57 -0.02 -0.16 -0.04 0.93 0.14 1nrzA1 ILE 31 HD13 -0.06 -0.00 -0.07 -0.04 0.88 0.71 1nrzA1 ILE 32 H -0.10 0.70 0.26 -0.55 8.25 8.56 1nrzA1 ILE 32 HA -0.05 0.25 1.05 -0.75 4.18 4.67 1nrzA1 ILE 32 HB 0.16 -0.02 0.04 -0.04 1.89 2.03 1nrzA1 ILE 32 HG12 -0.04 0.01 -0.27 -0.04 1.49 1.15 1nrzA1 ILE 32 HG13 -0.05 -0.01 -0.49 -0.04 1.21 0.62 1nrzA1 ILE 32 HG23 0.04 -0.02 -0.27 -0.04 0.93 0.63 1nrzA1 ILE 32 HD13 -0.03 0.01 -0.18 -0.04 0.88 0.65 1nrzA1 ILE 33 H -0.07 0.74 0.37 -0.55 8.25 8.74 1nrzA1 ILE 33 HA -0.18 0.14 0.81 -0.75 4.18 4.20 1nrzA1 ILE 33 HB -0.05 -0.02 0.25 -0.04 1.89 2.04 1nrzA1 ILE 33 HG12 -0.06 -0.04 -0.06 -0.04 1.49 1.29 1nrzA1 ILE 33 HG13 -0.12 -0.00 -0.06 -0.04 1.21 0.99 1nrzA1 ILE 33 HG23 -0.05 -0.03 -0.22 -0.04 0.93 0.59 1nrzA1 ILE 33 HD13 -0.11 -0.00 -0.17 -0.04 0.88 0.55 1nrzA1 CYS 34 H -0.35 0.74 0.35 -0.55 8.50 8.68 1nrzA1 CYS 34 HA -0.13 0.24 0.75 -0.75 4.58 4.69 1nrzA1 CYS 34 HB2 -0.66 -0.03 0.19 -0.04 2.97 2.44 1nrzA1 CYS 34 HB3 -0.19 -0.09 -0.04 -0.04 2.97 2.62 1nrzA1 ASN 35 H -0.04 0.82 0.20 -0.55 8.53 8.96 1nrzA1 ASN 35 HA 0.00 -0.00 0.59 -0.75 4.76 4.60 1nrzA1 ASN 35 HB2 0.00 0.21 -0.18 -0.04 2.88 2.87 1nrzA1 ASN 35 HB3 0.01 -0.01 -0.08 -0.04 2.79 2.68 1nrzA1 ASN 35 HD21 0.02 0.04 0.05 -0.04 7.03 7.11 1nrzA1 ASN 35 HD22 0.04 0.01 0.14 -0.04 7.74 7.89 1nrzA1 ASP 36 H -0.01 0.18 0.18 -0.55 8.40 8.20 1nrzA1 ASP 36 HA -0.05 0.04 0.44 -0.75 4.63 4.30 1nrzA1 ASP 36 HB2 -0.01 0.01 0.15 -0.04 2.71 2.82 1nrzA1 ASP 36 HB3 -0.02 0.12 0.05 -0.04 2.70 2.81 1nrzA1 ASP 37 H 0.02 0.03 -0.11 -0.55 8.40 7.79 1nrzA1 ASP 37 HA 0.05 0.21 0.53 -0.75 4.63 4.66 1nrzA1 ASP 37 HB2 0.02 -0.02 0.05 -0.04 2.71 2.71 1nrzA1 ASP 37 HB3 0.02 0.09 0.01 -0.04 2.70 2.77 1nrzA1 VAL 38 H 0.04 0.03 -0.19 -0.55 8.24 7.56 1nrzA1 VAL 38 HA 0.02 0.08 0.34 -0.75 4.13 3.82 1nrzA1 VAL 38 HB 0.03 0.03 -0.04 -0.04 2.12 2.11 1nrzA1 VAL 38 HG13 0.00 0.02 -0.20 -0.04 0.97 0.76 1nrzA1 VAL 38 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.87 1nrzA1 PHE 39 H 0.18 0.26 -0.39 -0.55 8.34 7.84 1nrzA1 PHE 39 HA -0.02 0.08 0.27 -0.75 4.62 4.19 1nrzA1 PHE 39 HB2 -0.02 0.01 -0.18 -0.04 3.15 2.92 1nrzA1 PHE 39 HB3 -0.02 0.15 -0.04 -0.04 3.06 3.11 1nrzA1 PHE 39 HD2 -0.01 0.13 -0.13 -0.04 7.28 7.22 1nrzA1 PHE 39 HE2 -0.01 0.04 0.05 -0.04 7.38 7.42 1nrzA1 PHE 39 HZ -0.00 0.02 0.02 -0.04 7.32 7.32 1nrzA1 ASN 40 H 0.12 0.24 -0.57 -0.55 8.53 7.79 1nrzA1 ASN 40 HA -0.03 0.12 0.49 -0.75 4.76 4.59 1nrzA1 ASN 40 HB2 0.06 0.10 0.12 -0.04 2.88 3.12 1nrzA1 ASN 40 HB3 0.04 -0.05 0.15 -0.04 2.79 2.89 1nrzA1 ASN 40 HD21 0.10 -0.08 0.02 -0.04 7.03 7.03 1nrzA1 ASN 40 HD22 0.07 -0.06 0.04 -0.04 7.74 7.75 1nrzA1 ASP 41 H -0.02 0.56 -0.36 -0.55 8.40 8.03 1nrzA1 ASP 41 HA -0.02 0.13 0.85 -0.75 4.63 4.83 1nrzA1 ASP 41 HB2 -0.00 0.07 0.04 -0.04 2.71 2.77 1nrzA1 ASP 41 HB3 -0.01 0.06 0.24 -0.04 2.70 2.94 1nrzA1 GLU 42 H -0.04 0.26 0.12 -0.55 8.60 8.39 1nrzA1 GLU 42 HA -0.08 0.13 0.29 -0.75 4.29 3.88 1nrzA1 GLU 42 HB2 -0.05 0.06 0.14 -0.04 2.09 2.20 1nrzA1 GLU 42 HB3 -0.04 -0.00 0.02 -0.04 1.99 1.93 1nrzA1 GLU 42 HG2 -0.05 -0.01 0.04 -0.04 2.34 2.28 1nrzA1 GLU 42 HG3 -0.07 0.05 0.04 -0.04 2.34 2.31 1nrzA1 VAL 43 H -0.03 0.08 -0.14 -0.55 8.24 7.61 1nrzA1 VAL 43 HA -0.02 0.14 0.49 -0.75 4.13 3.99 1nrzA1 VAL 43 HB -0.01 -0.05 0.09 -0.04 2.12 2.11 1nrzA1 VAL 43 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.84 1nrzA1 VAL 43 HG23 -0.01 0.01 0.03 -0.04 0.95 0.94 1nrzA1 ARG 44 H -0.02 0.08 -0.16 -0.55 8.46 7.82 1nrzA1 ARG 44 HA -0.01 0.08 0.41 -0.75 4.34 4.07 1nrzA1 ARG 44 HB2 -0.01 -0.04 0.10 -0.04 1.90 1.90 1nrzA1 ARG 44 HB3 -0.01 0.14 0.12 -0.04 1.80 2.01 1nrzA1 ARG 44 HG2 -0.01 0.01 -0.16 -0.04 1.67 1.47 1nrzA1 ARG 44 HG3 -0.00 0.02 0.03 -0.04 1.67 1.67 1nrzA1 ARG 44 HD2 -0.00 -0.01 -0.00 -0.04 3.22 3.17 1nrzA1 ARG 44 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1nrzA1 ARG 45 H -0.04 0.62 -0.06 -0.55 8.46 8.43 1nrzA1 ARG 45 HA -0.04 -0.01 0.43 -0.75 4.34 3.97 1nrzA1 ARG 45 HB2 -0.09 0.18 0.07 -0.04 1.90 2.01 1nrzA1 ARG 45 HB3 -0.09 0.06 0.04 -0.04 1.80 1.77 1nrzA1 ARG 45 HG2 -0.09 -0.02 -0.03 -0.04 1.67 1.49 1nrzA1 ARG 45 HG3 -0.07 -0.09 0.04 -0.04 1.67 1.51 1nrzA1 ARG 45 HD2 -0.33 0.12 0.07 -0.04 3.22 3.05 1nrzA1 ARG 45 HD3 -0.24 -0.01 0.01 -0.04 3.22 2.93 1nrzA1 THR 46 H -0.04 0.41 -0.34 -0.55 8.28 7.77 1nrzA1 THR 46 HA -0.03 0.03 0.49 -0.75 4.39 4.12 1nrzA1 THR 46 HB -0.02 0.11 0.21 -0.04 4.32 4.58 1nrzA1 THR 46 HG23 -0.02 -0.02 -0.03 -0.04 1.22 1.12 1nrzA1 LEU 47 H -0.02 0.44 -0.10 -0.55 8.37 8.15 1nrzA1 LEU 47 HA -0.00 0.04 0.46 -0.75 4.35 4.10 1nrzA1 LEU 47 HB2 -0.00 0.07 0.19 -0.04 1.64 1.86 1nrzA1 LEU 47 HB3 0.00 -0.01 -0.02 -0.04 1.64 1.58 1nrzA1 LEU 47 HG 0.00 -0.01 0.03 -0.04 1.64 1.61 1nrzA1 LEU 47 HD13 -0.01 0.13 0.01 -0.04 0.93 1.02 1nrzA1 LEU 47 HD23 0.00 -0.03 -0.04 -0.04 0.89 0.78 1nrzA1 LEU 48 H -0.02 0.45 -0.26 -0.55 8.37 7.99 1nrzA1 LEU 48 HA -0.01 0.03 0.36 -0.75 4.35 3.98 1nrzA1 LEU 48 HB2 -0.03 0.10 0.16 -0.04 1.64 1.83 1nrzA1 LEU 48 HB3 -0.03 -0.04 -0.07 -0.04 1.64 1.45 1nrzA1 LEU 48 HG -0.01 0.12 0.03 -0.04 1.64 1.74 1nrzA1 LEU 48 HD13 -0.02 -0.04 -0.15 -0.04 0.93 0.68 1nrzA1 LEU 48 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.82 1nrzA1 ARG 49 H -0.02 0.60 -0.04 -0.55 8.46 8.44 1nrzA1 ARG 49 HA -0.02 0.03 0.37 -0.75 4.34 3.96 1nrzA1 ARG 49 HB2 -0.02 0.06 0.19 -0.04 1.90 2.08 1nrzA1 ARG 49 HB3 -0.02 -0.01 0.02 -0.04 1.80 1.75 1nrzA1 ARG 49 HG2 -0.02 0.08 0.08 -0.04 1.67 1.76 1nrzA1 ARG 49 HG3 -0.03 -0.01 0.05 -0.04 1.67 1.63 1nrzA1 ARG 49 HD2 -0.03 -0.04 0.02 -0.04 3.22 3.12 1nrzA1 ARG 49 HD3 -0.02 -0.01 0.05 -0.04 3.22 3.20 1nrzA1 GLN 50 H -0.01 0.47 -0.28 -0.55 8.47 8.10 1nrzA1 GLN 50 HA -0.01 0.04 0.47 -0.75 4.36 4.12 1nrzA1 GLN 50 HB2 -0.00 0.09 0.11 -0.04 2.15 2.31 1nrzA1 GLN 50 HB3 -0.00 -0.07 0.09 -0.04 2.02 2.00 1nrzA1 GLN 50 HG2 -0.01 -0.06 0.05 -0.04 2.40 2.35 1nrzA1 GLN 50 HG3 -0.01 0.00 0.08 -0.04 2.39 2.42 1nrzA1 GLN 50 HE21 -0.01 -0.07 -0.02 -0.04 6.97 6.83 1nrzA1 GLN 50 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.63 1nrzA1 ALA 51 H -0.01 0.33 -0.64 -0.55 8.40 7.53 1nrzA1 ALA 51 HA 0.01 0.06 0.62 -0.75 4.34 4.28 1nrzA1 ALA 51 HB3 0.01 -0.02 0.09 -0.04 1.41 1.44 1nrzA1 ALA 52 H -0.01 0.30 -0.42 -0.55 8.40 7.74 1nrzA1 ALA 52 HA -0.01 -0.02 0.29 -0.75 4.34 3.84 1nrzA1 ALA 52 HB3 -0.01 0.04 0.05 -0.04 1.41 1.45 1nrzA1 PRO 53 HA 0.02 0.04 0.47 -0.51 4.44 4.46 1nrzA1 PRO 53 HB2 0.04 0.08 -0.07 -0.04 2.28 2.29 1nrzA1 PRO 53 HB3 0.04 -0.04 0.08 -0.04 2.02 2.06 1nrzA1 PRO 53 HG2 0.07 -0.00 0.01 -0.04 2.03 2.06 1nrzA1 PRO 53 HG3 0.04 -0.03 0.04 -0.04 2.03 2.04 1nrzA1 PRO 53 HD2 0.01 0.06 0.07 -0.04 3.68 3.78 1nrzA1 PRO 53 HD3 0.01 0.16 0.17 -0.04 3.65 3.95 1nrzA1 PRO 54 HA 0.01 0.02 0.46 -0.51 4.44 4.42 1nrzA1 PRO 54 HB2 0.01 0.01 0.05 -0.04 2.28 2.31 1nrzA1 PRO 54 HB3 0.01 -0.01 0.10 -0.04 2.02 2.08 1nrzA1 PRO 54 HG2 0.01 -0.01 0.09 -0.04 2.03 2.07 1nrzA1 PRO 54 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 1nrzA1 PRO 54 HD2 0.02 0.05 0.20 -0.04 3.68 3.90 1nrzA1 PRO 54 HD3 0.01 0.18 0.20 -0.04 3.65 4.01 1nrzA1 GLY 55 H 0.01 0.10 0.16 -0.55 8.43 8.16 1nrzA1 GLY 55 HA2 0.01 -0.06 0.34 -0.51 4.01 3.79 1nrzA1 GLY 55 HA3 0.01 0.07 0.41 -0.51 4.01 4.00 1nrzA1 MET 56 H 0.02 0.49 -0.35 -0.55 8.47 8.09 1nrzA1 MET 56 HA 0.02 0.26 1.00 -0.75 4.52 5.05 1nrzA1 MET 56 HB2 0.02 0.04 -0.07 -0.04 2.15 2.10 1nrzA1 MET 56 HB3 0.03 -0.05 -0.11 -0.04 2.03 1.85 1nrzA1 MET 56 HG2 0.04 0.20 -0.14 -0.04 2.63 2.68 1nrzA1 MET 56 HG3 0.03 0.03 -0.35 -0.04 2.56 2.24 1nrzA1 MET 56 HE3 0.06 0.01 -0.17 -0.04 2.10 1.96 1nrzA1 LYS 57 H 0.00 0.61 0.37 -0.55 8.42 8.85 1nrzA1 LYS 57 HA -0.00 0.17 0.95 -0.75 4.32 4.69 1nrzA1 LYS 57 HB2 -0.01 -0.02 0.12 -0.04 1.87 1.92 1nrzA1 LYS 57 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.77 1nrzA1 LYS 57 HG2 0.00 -0.02 -0.01 -0.04 1.46 1.40 1nrzA1 LYS 57 HG3 0.01 0.04 -0.09 -0.04 1.46 1.38 1nrzA1 LYS 57 HD2 0.01 0.03 -0.02 -0.04 1.69 1.67 1nrzA1 LYS 57 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.58 1nrzA1 LYS 57 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 1nrzA1 LYS 57 HE3 0.02 0.05 -0.02 -0.04 2.99 2.99 1nrzA1 VAL 58 H -0.02 0.24 0.21 -0.55 8.24 8.12 1nrzA1 VAL 58 HA -0.05 0.31 1.02 -0.75 4.13 4.66 1nrzA1 VAL 58 HB -0.03 0.02 0.11 -0.04 2.12 2.18 1nrzA1 VAL 58 HG13 -0.05 -0.01 -0.32 -0.04 0.97 0.54 1nrzA1 VAL 58 HG23 -0.04 0.02 -0.18 -0.04 0.95 0.71 1nrzA1 ASN 59 H -0.05 0.72 0.36 -0.55 8.53 9.01 1nrzA1 ASN 59 HA -0.01 0.15 0.80 -0.75 4.76 4.95 1nrzA1 ASN 59 HB2 -0.03 -0.01 0.01 -0.04 2.88 2.81 1nrzA1 ASN 59 HB3 0.00 -0.03 -0.04 -0.04 2.79 2.68 1nrzA1 ASN 59 HD21 -0.01 0.01 -0.04 -0.04 7.03 6.95 1nrzA1 ASN 59 HD22 0.00 -0.04 0.04 -0.04 7.74 7.70 1nrzA1 VAL 60 H 0.02 0.25 0.13 -0.55 8.24 8.10 1nrzA1 VAL 60 HA 0.02 0.19 1.03 -0.75 4.13 4.62 1nrzA1 VAL 60 HB 0.01 0.02 0.15 -0.04 2.12 2.26 1nrzA1 VAL 60 HG13 0.07 -0.01 -0.24 -0.04 0.97 0.76 1nrzA1 VAL 60 HG23 -0.02 0.00 -0.12 -0.04 0.95 0.77 1nrzA1 VAL 61 H 0.04 0.80 0.31 -0.55 8.24 8.83 1nrzA1 VAL 61 HA 0.22 0.20 1.05 -0.75 4.13 4.84 1nrzA1 VAL 61 HB -0.07 -0.12 0.00 -0.04 2.12 1.89 1nrzA1 VAL 61 HG13 0.06 0.01 -0.33 -0.04 0.97 0.67 1nrzA1 VAL 61 HG23 -0.03 0.04 -0.22 -0.04 0.95 0.69 1nrzA1 SER 62 H -0.52 0.16 0.14 -0.55 8.46 7.70 1nrzA1 SER 62 HA -0.17 0.08 0.33 -0.75 4.49 3.98 1nrzA1 SER 62 HB2 -0.21 -0.04 0.16 -0.04 3.95 3.82 1nrzA1 SER 62 HB3 -0.57 0.18 0.14 -0.04 3.93 3.64 1nrzA1 LEU 63 H -0.08 0.10 0.10 -0.55 8.37 7.95 1nrzA1 LEU 63 HA -0.05 0.16 0.42 -0.75 4.35 4.13 1nrzA1 LEU 63 HB2 -0.04 -0.08 0.14 -0.04 1.64 1.62 1nrzA1 LEU 63 HB3 -0.03 0.14 -0.07 -0.04 1.64 1.64 1nrzA1 LEU 63 HG 0.00 0.16 0.02 -0.04 1.64 1.78 1nrzA1 LEU 63 HD13 0.01 -0.03 -0.15 -0.04 0.93 0.72 1nrzA1 LEU 63 HD23 -0.01 -0.02 0.04 -0.04 0.89 0.86 1nrzA1 GLU 64 H -0.08 0.02 -0.14 -0.55 8.60 7.86 1nrzA1 GLU 64 HA -0.03 0.17 0.36 -0.75 4.29 4.04 1nrzA1 GLU 64 HB2 -0.09 -0.12 0.08 -0.04 2.09 1.93 1nrzA1 GLU 64 HB3 -0.05 0.10 -0.09 -0.04 1.99 1.91 1nrzA1 GLU 64 HG2 -0.03 0.09 0.02 -0.04 2.34 2.38 1nrzA1 GLU 64 HG3 -0.04 -0.05 0.02 -0.04 2.34 2.22 1nrzA1 LYS 65 H -0.11 -0.04 -0.30 -0.55 8.42 7.42 1nrzA1 LYS 65 HA -0.01 0.12 0.41 -0.75 4.32 4.09 1nrzA1 LYS 65 HB2 -0.11 -0.00 0.06 -0.04 1.87 1.78 1nrzA1 LYS 65 HB3 -0.13 -0.07 0.07 -0.04 1.79 1.62 1nrzA1 LYS 65 HG2 -0.01 0.05 -0.22 -0.04 1.46 1.25 1nrzA1 LYS 65 HG3 0.01 0.01 0.02 -0.04 1.46 1.47 1nrzA1 LYS 65 HD2 0.00 -0.00 -0.00 -0.04 1.69 1.65 1nrzA1 LYS 65 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.62 1nrzA1 LYS 65 HE2 0.03 0.03 -0.07 -0.04 2.99 2.93 1nrzA1 LYS 65 HE3 0.04 0.02 -0.04 -0.04 2.99 2.97 1nrzA1 ALA 66 H -0.05 0.51 -0.25 -0.55 8.40 8.07 1nrzA1 ALA 66 HA 0.03 0.03 0.30 -0.75 4.34 3.95 1nrzA1 ALA 66 HB3 -0.07 0.02 -0.01 -0.04 1.41 1.31 1nrzA1 VAL 67 H 0.02 0.46 -0.27 -0.55 8.24 7.90 1nrzA1 VAL 67 HA 0.13 0.08 0.38 -0.75 4.13 3.96 1nrzA1 VAL 67 HB 0.06 0.06 0.12 -0.04 2.12 2.32 1nrzA1 VAL 67 HG13 0.20 0.02 -0.11 -0.04 0.97 1.03 1nrzA1 VAL 67 HG23 0.01 0.01 0.00 -0.04 0.95 0.94 1nrzA1 ALA 68 H 0.09 0.35 -0.17 -0.55 8.40 8.12 1nrzA1 ALA 68 HA 0.16 0.06 0.35 -0.75 4.34 4.15 1nrzA1 ALA 68 HB3 0.06 -0.01 0.08 -0.04 1.41 1.50 1nrzA1 VAL 69 H 0.10 0.61 -0.08 -0.55 8.24 8.32 1nrzA1 VAL 69 HA 0.19 -0.00 0.37 -0.75 4.13 3.94 1nrzA1 VAL 69 HB 0.03 0.07 0.01 -0.04 2.12 2.19 1nrzA1 VAL 69 HG13 -0.20 -0.00 -0.07 -0.04 0.97 0.65 1nrzA1 VAL 69 HG23 0.04 0.01 -0.02 -0.04 0.95 0.94 1nrzA1 TYR 70 H 0.23 0.36 -0.32 -0.55 8.29 8.01 1nrzA1 TYR 70 HA 0.03 0.06 0.41 -0.75 4.56 4.30 1nrzA1 TYR 70 HB2 0.08 -0.03 0.07 -0.04 3.06 3.14 1nrzA1 TYR 70 HB3 -0.03 0.13 0.10 -0.04 2.98 3.13 1nrzA1 TYR 70 HD2 -0.46 -0.01 -0.17 -0.04 7.15 6.47 1nrzA1 TYR 70 HE2 -0.11 0.05 -0.02 -0.04 6.85 6.73 1nrzA1 HIS 71 H 0.27 0.33 -0.36 -0.55 8.41 8.10 1nrzA1 HIS 71 HA 0.00 0.14 0.57 -0.75 4.63 4.58 1nrzA1 HIS 71 HB2 0.10 0.05 0.10 -0.04 3.26 3.47 1nrzA1 HIS 71 HB3 0.07 -0.11 0.13 -0.04 3.20 3.24 1nrzA1 HIS 71 HD2 0.11 -0.05 0.02 -0.04 6.97 7.00 1nrzA1 HIS 71 HE1 0.09 0.13 -0.00 -0.04 7.75 7.93 1nrzA1 ASN 72 H 0.14 0.37 -0.51 -0.55 8.53 7.98 1nrzA1 ASN 72 HA 0.06 0.09 0.71 -0.75 4.76 4.87 1nrzA1 ASN 72 HB2 0.15 0.06 0.08 -0.04 2.88 3.12 1nrzA1 ASN 72 HB3 0.28 0.12 0.20 -0.04 2.79 3.36 1nrzA1 ASN 72 HD21 -0.03 -0.04 -0.01 -0.04 7.03 6.91 1nrzA1 ASN 72 HD22 0.18 0.01 -0.01 -0.04 7.74 7.88 1nrzA1 PRO 73 HA -0.04 0.16 0.31 -0.51 4.44 4.37 1nrzA1 PRO 73 HB2 -0.04 -0.03 -0.01 -0.04 2.28 2.16 1nrzA1 PRO 73 HB3 -0.03 0.04 0.12 -0.04 2.02 2.10 1nrzA1 PRO 73 HG2 -0.01 -0.02 0.10 -0.04 2.03 2.05 1nrzA1 PRO 73 HG3 0.00 0.11 0.11 -0.04 2.03 2.21 1nrzA1 PRO 73 HD2 -0.01 -0.02 0.23 -0.04 3.68 3.85 1nrzA1 PRO 73 HD3 0.03 0.47 0.41 -0.04 3.65 4.52 1nrzA1 GLN 74 H -0.16 0.08 -0.40 -0.55 8.47 7.45 1nrzA1 GLN 74 HA -0.19 0.04 0.43 -0.75 4.36 3.88 1nrzA1 GLN 74 HB2 -0.27 -0.04 0.07 -0.04 2.15 1.87 1nrzA1 GLN 74 HB3 -0.83 0.05 -0.01 -0.04 2.02 1.20 1nrzA1 GLN 74 HG2 -0.51 0.03 -0.04 -0.04 2.40 1.84 1nrzA1 GLN 74 HG3 -0.23 -0.02 0.06 -0.04 2.39 2.15 1nrzA1 GLN 74 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.85 1nrzA1 GLN 74 HE22 -0.13 0.01 -0.02 -0.04 7.69 7.50 1nrzA1 TYR 75 H -0.11 0.63 -0.28 -0.55 8.29 7.98 1nrzA1 TYR 75 HA -0.02 0.08 0.79 -0.75 4.56 4.65 1nrzA1 TYR 75 HB2 -0.04 0.30 0.06 -0.04 3.06 3.34 1nrzA1 TYR 75 HB3 -0.02 -0.08 0.12 -0.04 2.98 2.95 1nrzA1 TYR 75 HD2 0.00 0.16 -0.01 -0.04 7.15 7.26 1nrzA1 TYR 75 HE2 0.01 -0.03 -0.05 -0.04 6.85 6.74 1nrzA1 GLN 76 H -0.03 0.40 -0.34 -0.55 8.47 7.95 1nrzA1 GLN 76 HA -0.06 0.25 0.30 -0.75 4.36 4.10 1nrzA1 GLN 76 HB2 -0.04 -0.01 0.16 -0.04 2.15 2.22 1nrzA1 GLN 76 HB3 -0.03 -0.07 0.12 -0.04 2.02 2.00 1nrzA1 GLN 76 HG2 -0.02 -0.06 -0.20 -0.04 2.40 2.07 1nrzA1 GLN 76 HG3 -0.04 0.08 -0.04 -0.04 2.39 2.35 1nrzA1 GLN 76 HE21 -0.01 -0.05 -0.01 -0.04 6.97 6.86 1nrzA1 GLN 76 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.58 1nrzA1 ASP 77 H -0.00 0.02 -0.23 -0.55 8.40 7.64 1nrzA1 ASP 77 HA -0.01 0.25 0.75 -0.75 4.63 4.87 1nrzA1 ASP 77 HB2 0.00 -0.03 -0.00 -0.04 2.71 2.64 1nrzA1 ASP 77 HB3 -0.00 -0.02 0.12 -0.04 2.70 2.76 1nrzA1 GLU 78 H 0.04 0.33 -0.30 -0.55 8.60 8.12 1nrzA1 GLU 78 HA 0.03 -0.03 0.55 -0.75 4.29 4.08 1nrzA1 GLU 78 HB2 0.11 -0.06 0.10 -0.04 2.09 2.20 1nrzA1 GLU 78 HB3 0.06 0.14 0.09 -0.04 1.99 2.23 1nrzA1 GLU 78 HG2 0.00 0.11 -0.14 -0.04 2.34 2.27 1nrzA1 GLU 78 HG3 0.04 -0.05 0.06 -0.04 2.34 2.35 1nrzA1 THR 79 H 0.01 0.05 0.30 -0.55 8.28 8.09 1nrzA1 THR 79 HA -0.01 0.36 0.95 -0.75 4.39 4.93 1nrzA1 THR 79 HB 0.01 0.06 0.13 -0.04 4.32 4.48 1nrzA1 THR 79 HG23 0.00 0.05 0.08 -0.04 1.22 1.31 1nrzA1 VAL 80 H -0.05 0.67 0.44 -0.55 8.24 8.75 1nrzA1 VAL 80 HA -0.04 0.27 1.13 -0.75 4.13 4.75 1nrzA1 VAL 80 HB -0.24 0.02 -0.09 -0.04 2.12 1.77 1nrzA1 VAL 80 HG13 -0.46 -0.03 -0.32 -0.04 0.97 0.12 1nrzA1 VAL 80 HG23 -0.09 0.02 -0.38 -0.04 0.95 0.45 1nrzA1 PHE 81 H 0.07 0.69 0.37 -0.55 8.34 8.93 1nrzA1 PHE 81 HA -0.05 0.22 0.93 -0.75 4.62 4.96 1nrzA1 PHE 81 HB2 -0.00 0.00 0.01 -0.04 3.15 3.12 1nrzA1 PHE 81 HB3 -0.02 0.01 0.18 -0.04 3.06 3.19 1nrzA1 PHE 81 HD2 0.02 0.13 -0.18 -0.04 7.28 7.20 1nrzA1 PHE 81 HE2 0.00 0.02 -0.13 -0.04 7.38 7.23 1nrzA1 PHE 81 HZ -0.05 -0.04 -0.10 -0.04 7.32 7.08 1nrzA1 TYR 82 H 0.27 0.66 0.37 -0.55 8.29 9.05 1nrzA1 TYR 82 HA -0.14 0.22 0.87 -0.75 4.56 4.76 1nrzA1 TYR 82 HB2 0.15 -0.02 0.28 -0.04 3.06 3.43 1nrzA1 TYR 82 HB3 -0.40 -0.07 -0.04 -0.04 2.98 2.42 1nrzA1 TYR 82 HD2 0.02 0.04 -0.00 -0.04 7.15 7.16 1nrzA1 TYR 82 HE2 0.01 0.02 -0.13 -0.04 6.85 6.71 1nrzA1 LEU 83 H -0.21 0.64 0.37 -0.55 8.37 8.62 1nrzA1 LEU 83 HA 0.01 0.29 0.95 -0.75 4.35 4.85 1nrzA1 LEU 83 HB2 -0.21 -0.04 0.03 -0.04 1.64 1.37 1nrzA1 LEU 83 HB3 -0.09 -0.03 0.01 -0.04 1.64 1.49 1nrzA1 LEU 83 HG -0.54 0.05 -0.27 -0.04 1.64 0.83 1nrzA1 LEU 83 HD13 -0.26 -0.03 -0.22 -0.04 0.93 0.38 1nrzA1 LEU 83 HD23 0.07 0.03 0.04 -0.04 0.89 0.99 1nrzA1 PHE 84 H 0.16 0.73 0.42 -0.55 8.34 9.09 1nrzA1 PHE 84 HA -0.04 0.23 0.97 -0.75 4.62 5.03 1nrzA1 PHE 84 HB2 -0.02 0.02 -0.03 -0.04 3.15 3.08 1nrzA1 PHE 84 HB3 -0.05 -0.14 0.13 -0.04 3.06 2.96 1nrzA1 PHE 84 HD2 -0.05 0.00 -0.16 -0.04 7.28 7.03 1nrzA1 PHE 84 HE2 -0.11 0.03 -0.13 -0.04 7.38 7.12 1nrzA1 PHE 84 HZ -0.52 0.09 -0.09 -0.04 7.32 6.76 1nrzA1 THR 85 H 0.13 0.15 0.22 -0.55 8.28 8.23 1nrzA1 THR 85 HA 0.06 0.21 0.81 -0.75 4.39 4.72 1nrzA1 THR 85 HB 0.03 0.03 0.19 -0.04 4.32 4.53 1nrzA1 THR 85 HG23 0.02 0.02 -0.03 -0.04 1.22 1.20 1nrzA1 ASN 86 H 0.08 0.19 0.08 -0.55 8.53 8.34 1nrzA1 ASN 86 HA -0.02 0.23 0.66 -0.75 4.76 4.87 1nrzA1 ASN 86 HB2 0.04 0.01 0.13 -0.04 2.88 3.02 1nrzA1 ASN 86 HB3 0.04 0.19 -0.29 -0.04 2.79 2.69 1nrzA1 ASN 86 HD21 0.05 0.01 0.03 -0.04 7.03 7.07 1nrzA1 ASN 86 HD22 0.04 0.05 -0.12 -0.04 7.74 7.67 1nrzA1 PRO 87 HA -0.38 0.15 0.51 -0.51 4.44 4.21 1nrzA1 PRO 87 HB2 -0.95 0.07 -0.10 -0.04 2.28 1.26 1nrzA1 PRO 87 HB3 -1.23 0.10 0.04 -0.04 2.02 0.88 1nrzA1 PRO 87 HG2 -0.94 0.00 0.11 -0.04 2.03 1.17 1nrzA1 PRO 87 HG3 -0.99 0.13 0.10 -0.04 2.03 1.23 1nrzA1 PRO 87 HD2 -0.24 0.08 0.26 -0.04 3.68 3.74 1nrzA1 PRO 87 HD3 -0.20 0.22 0.19 -0.04 3.65 3.82 1nrzA1 HIS 88 H -0.39 0.13 -0.10 -0.55 8.41 7.51 1nrzA1 HIS 88 HA -0.16 0.15 0.42 -0.75 4.63 4.28 1nrzA1 HIS 88 HB2 -0.10 -0.06 0.05 -0.04 3.26 3.12 1nrzA1 HIS 88 HB3 -0.09 0.08 0.01 -0.04 3.20 3.16 1nrzA1 HIS 88 HD2 -0.10 0.07 -0.01 -0.04 6.97 6.89 1nrzA1 HIS 88 HE1 -0.09 -0.04 -0.09 -0.04 7.75 7.48 1nrzA1 ASP 89 H -0.03 0.09 -0.26 -0.55 8.40 7.65 1nrzA1 ASP 89 HA -0.02 0.07 0.37 -0.75 4.63 4.30 1nrzA1 ASP 89 HB2 0.07 0.07 0.12 -0.04 2.71 2.93 1nrzA1 ASP 89 HB3 0.12 0.08 0.04 -0.04 2.70 2.90 1nrzA1 VAL 90 H -0.37 0.14 -0.28 -0.55 8.24 7.18 1nrzA1 VAL 90 HA -0.73 0.08 0.44 -0.75 4.13 3.17 1nrzA1 VAL 90 HB -0.41 0.11 0.10 -0.04 2.12 1.88 1nrzA1 VAL 90 HG13 -0.35 0.02 -0.14 -0.04 0.97 0.46 1nrzA1 VAL 90 HG23 -1.26 0.02 -0.02 -0.04 0.95 -0.36 1nrzA1 LEU 91 H -0.23 0.47 -0.13 -0.55 8.37 7.93 1nrzA1 LEU 91 HA -0.12 0.08 0.41 -0.75 4.35 3.97 1nrzA1 LEU 91 HB2 -0.16 0.02 0.11 -0.04 1.64 1.57 1nrzA1 LEU 91 HB3 -0.10 0.10 0.16 -0.04 1.64 1.75 1nrzA1 LEU 91 HG -0.05 0.01 -0.18 -0.04 1.64 1.37 1nrzA1 LEU 91 HD13 -0.06 0.01 -0.07 -0.04 0.93 0.77 1nrzA1 LEU 91 HD23 -0.06 -0.01 0.00 -0.04 0.89 0.78 1nrzA1 THR 92 H -0.08 0.41 -0.16 -0.55 8.28 7.91 1nrzA1 THR 92 HA -0.04 0.05 0.40 -0.75 4.39 4.04 1nrzA1 THR 92 HB -0.04 0.07 0.15 -0.04 4.32 4.45 1nrzA1 THR 92 HG23 -0.03 -0.02 -0.09 -0.04 1.22 1.05 1nrzA1 MET 93 H -0.08 0.40 -0.23 -0.55 8.47 8.01 1nrzA1 MET 93 HA -0.04 0.04 0.36 -0.75 4.52 4.12 1nrzA1 MET 93 HB2 -0.09 0.09 0.14 -0.04 2.15 2.26 1nrzA1 MET 93 HB3 -0.11 0.02 -0.04 -0.04 2.03 1.87 1nrzA1 MET 93 HG2 -0.04 0.00 -0.02 -0.04 2.63 2.53 1nrzA1 MET 93 HG3 -0.01 -0.02 0.03 -0.04 2.56 2.52 1nrzA1 MET 93 HE3 -0.35 0.03 -0.15 -0.04 2.10 1.58 1nrzA1 VAL 94 H -0.10 0.59 -0.04 -0.55 8.24 8.14 1nrzA1 VAL 94 HA -0.07 0.26 0.47 -0.75 4.13 4.04 1nrzA1 VAL 94 HB -0.08 -0.00 0.14 -0.04 2.12 2.14 1nrzA1 VAL 94 HG13 -0.03 0.00 -0.11 -0.04 0.97 0.79 1nrzA1 VAL 94 HG23 -0.09 0.04 0.05 -0.04 0.95 0.91 1nrzA1 ARG 95 H -0.05 0.53 -0.24 -0.55 8.46 8.15 1nrzA1 ARG 95 HA -0.02 0.06 0.47 -0.75 4.34 4.10 1nrzA1 ARG 95 HB2 -0.03 0.11 0.09 -0.04 1.90 2.03 1nrzA1 ARG 95 HB3 -0.02 -0.07 0.06 -0.04 1.80 1.73 1nrzA1 ARG 95 HG2 -0.02 -0.02 0.03 -0.04 1.67 1.61 1nrzA1 ARG 95 HG3 -0.04 0.11 0.05 -0.04 1.67 1.76 1nrzA1 ARG 95 HD2 -0.03 -0.06 -0.14 -0.04 3.22 2.94 1nrzA1 ARG 95 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.09 1nrzA1 GLN 96 H -0.02 0.32 -0.61 -0.55 8.47 7.62 1nrzA1 GLN 96 HA 0.01 0.13 0.79 -0.75 4.36 4.54 1nrzA1 GLN 96 HB2 0.01 0.04 0.14 -0.04 2.15 2.30 1nrzA1 GLN 96 HB3 0.04 -0.06 0.17 -0.04 2.02 2.13 1nrzA1 GLN 96 HG2 -0.01 -0.01 -0.06 -0.04 2.40 2.29 1nrzA1 GLN 96 HG3 -0.01 0.16 -0.08 -0.04 2.39 2.41 1nrzA1 GLN 96 HE21 -0.02 -0.17 -0.13 -0.04 6.97 6.61 1nrzA1 GLN 96 HE22 -0.02 0.21 -0.16 -0.04 7.69 7.68 1nrzA1 GLY 97 H 0.02 0.41 -0.34 -0.55 8.43 7.97 1nrzA1 GLY 97 HA2 0.07 0.01 0.23 -0.51 4.01 3.81 1nrzA1 GLY 97 HA3 0.21 0.11 0.54 -0.51 4.01 4.36 1nrzA1 VAL 98 H -0.10 0.36 -0.15 -0.55 8.24 7.81 1nrzA1 VAL 98 HA -1.05 0.14 0.56 -0.75 4.13 3.03 1nrzA1 VAL 98 HB -0.20 -0.10 -0.25 -0.04 2.12 1.52 1nrzA1 VAL 98 HG13 -0.28 -0.01 -0.27 -0.04 0.97 0.36 1nrzA1 VAL 98 HG23 -0.43 0.01 -0.12 -0.04 0.95 0.37 1nrzA1 GLN 99 H -0.02 0.25 0.13 -0.55 8.47 8.29 1nrzA1 GLN 99 HA 0.02 0.07 0.42 -0.75 4.36 4.11 1nrzA1 GLN 99 HB2 0.17 0.04 0.21 -0.04 2.15 2.53 1nrzA1 GLN 99 HB3 0.08 -0.04 0.01 -0.04 2.02 2.03 1nrzA1 GLN 99 HG2 0.06 -0.01 -0.06 -0.04 2.40 2.35 1nrzA1 GLN 99 HG3 0.12 0.18 0.02 -0.04 2.39 2.66 1nrzA1 GLN 99 HE21 0.07 -0.05 0.02 -0.04 6.97 6.97 1nrzA1 GLN 99 HE22 0.09 0.04 0.02 -0.04 7.69 7.80 1nrzA1 ILE 100 H 0.01 0.32 0.13 -0.55 8.25 8.16 1nrzA1 ILE 100 HA 0.08 0.14 0.84 -0.75 4.18 4.49 1nrzA1 ILE 100 HB 0.01 0.01 0.07 -0.04 1.89 1.93 1nrzA1 ILE 100 HG12 0.24 0.02 -0.13 -0.04 1.49 1.58 1nrzA1 ILE 100 HG13 0.10 0.03 -0.58 -0.04 1.21 0.71 1nrzA1 ILE 100 HG23 0.05 -0.03 -0.26 -0.04 0.93 0.65 1nrzA1 ILE 100 HD13 0.07 -0.03 -0.11 -0.04 0.88 0.78 1nrzA1 ALA 101 H 0.05 0.21 0.04 -0.55 8.40 8.16 1nrzA1 ALA 101 HA 0.02 0.15 0.51 -0.75 4.34 4.27 1nrzA1 ALA 101 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 1nrzA1 THR 102 H 0.04 0.19 0.04 -0.55 8.28 7.99 1nrzA1 THR 102 HA 0.02 0.16 0.66 -0.75 4.39 4.48 1nrzA1 THR 102 HB 0.02 -0.02 0.14 -0.04 4.32 4.42 1nrzA1 THR 102 HG23 0.02 0.01 -0.18 -0.04 1.22 1.04 1nrzA1 LEU 103 H 0.02 0.83 0.24 -0.55 8.37 8.91 1nrzA1 LEU 103 HA 0.03 0.19 0.90 -0.75 4.35 4.72 1nrzA1 LEU 103 HB2 -0.01 0.02 -0.09 -0.04 1.64 1.53 1nrzA1 LEU 103 HB3 0.03 -0.01 0.08 -0.04 1.64 1.70 1nrzA1 LEU 103 HG 0.04 0.04 -0.44 -0.04 1.64 1.24 1nrzA1 LEU 103 HD13 -0.04 0.03 -0.17 -0.04 0.93 0.70 1nrzA1 LEU 103 HD23 0.03 -0.04 -0.13 -0.04 0.89 0.71 1nrzA1 ASN 104 H -0.01 0.81 0.39 -0.55 8.53 9.17 1nrzA1 ASN 104 HA -0.03 0.32 0.89 -0.75 4.76 5.19 1nrzA1 ASN 104 HB2 -0.12 0.01 0.06 -0.04 2.88 2.79 1nrzA1 ASN 104 HB3 -0.21 0.04 0.15 -0.04 2.79 2.73 1nrzA1 ASN 104 HD21 -0.03 0.30 -0.04 -0.04 7.03 7.23 1nrzA1 ASN 104 HD22 -0.01 0.17 0.10 -0.04 7.74 7.96 1nrzA1 ILE 105 H -0.03 0.65 0.27 -0.55 8.25 8.59 1nrzA1 ILE 105 HA 0.02 0.03 0.98 -0.75 4.18 4.46 1nrzA1 ILE 105 HB -0.05 -0.03 0.07 -0.04 1.89 1.84 1nrzA1 ILE 105 HG12 0.04 -0.05 -0.10 -0.04 1.49 1.34 1nrzA1 ILE 105 HG13 0.10 0.05 -0.29 -0.04 1.21 1.03 1nrzA1 ILE 105 HG23 0.03 -0.01 -0.19 -0.04 0.93 0.72 1nrzA1 ILE 105 HD13 -0.10 0.02 -0.19 -0.04 0.88 0.57 1nrzA1 GLY 106 H 0.00 0.70 0.29 -0.55 8.43 8.87 1nrzA1 GLY 106 HA2 0.06 0.17 0.70 -0.51 4.01 4.43 1nrzA1 GLY 106 HA3 -0.00 0.07 0.28 -0.51 4.01 3.85 1nrzA1 GLY 107 H 0.05 0.31 0.14 -0.55 8.43 8.38 1nrzA1 GLY 107 HA2 0.06 0.32 0.65 -0.51 4.01 4.52 1nrzA1 GLY 107 HA3 0.06 -0.06 0.38 -0.51 4.01 3.87 1nrzA1 MET 108 H 0.06 0.79 0.28 -0.55 8.47 9.06 1nrzA1 MET 108 HA 0.05 0.08 0.83 -0.75 4.52 4.72 1nrzA1 MET 108 HB2 0.08 -0.09 0.23 -0.04 2.15 2.34 1nrzA1 MET 108 HB3 0.07 0.16 0.16 -0.04 2.03 2.38 1nrzA1 MET 108 HG2 0.07 0.10 0.05 -0.04 2.63 2.80 1nrzA1 MET 108 HG3 0.09 -0.07 -0.35 -0.04 2.56 2.19 1nrzA1 MET 108 HE3 0.05 0.03 0.10 -0.04 2.10 2.24 1nrzA1 ALA 109 H 0.04 0.10 0.05 -0.55 8.40 8.05 1nrzA1 ALA 109 HA 0.11 0.02 0.26 -0.75 4.34 3.97 1nrzA1 ALA 109 HB3 0.06 0.03 0.02 -0.04 1.41 1.47 1nrzA1 TRP 110 H 0.29 0.07 0.11 -0.55 7.97 7.89 1nrzA1 TRP 110 HA 0.01 0.05 0.50 -0.75 4.62 4.43 1nrzA1 TRP 110 HB2 0.01 -0.03 0.04 -0.04 3.23 3.21 1nrzA1 TRP 110 HB3 0.01 0.00 0.03 -0.04 3.23 3.23 1nrzA1 TRP 110 HD1 0.01 -0.08 -0.16 -0.04 7.22 6.95 1nrzA1 TRP 110 HE1 0.01 0.02 -0.07 -0.04 10.20 10.12 1nrzA1 TRP 110 HE3 0.01 -0.01 -0.46 -0.04 7.59 7.09 1nrzA1 TRP 110 HZ2 0.01 0.02 -0.04 -0.04 7.44 7.39 1nrzA1 TRP 110 HZ3 0.00 0.01 -0.12 -0.04 7.13 6.98 1nrzA1 TRP 110 HH2 0.00 -0.00 -0.07 -0.04 7.19 7.08 1nrzA1 ARG 111 H -0.87 0.24 0.15 -0.55 8.46 7.43 1nrzA1 ARG 111 HA -0.26 0.12 0.34 -0.75 4.34 3.78 1nrzA1 ARG 111 HB2 -0.16 0.03 0.13 -0.04 1.90 1.85 1nrzA1 ARG 111 HB3 -0.09 0.07 -0.07 -0.04 1.80 1.67 1nrzA1 ARG 111 HG2 -0.23 -0.06 -0.10 -0.04 1.67 1.24 1nrzA1 ARG 111 HG3 -0.25 0.17 -0.17 -0.04 1.67 1.38 1nrzA1 ARG 111 HD2 -0.09 0.01 -0.04 -0.04 3.22 3.07 1nrzA1 ARG 111 HD3 -0.07 -0.00 -0.09 -0.04 3.22 3.02 1nrzA1 PRO 112 HA -0.49 0.04 0.52 -0.51 4.44 4.00 1nrzA1 PRO 112 HB2 -0.11 0.02 0.08 -0.04 2.28 2.23 1nrzA1 PRO 112 HB3 -0.04 0.05 0.11 -0.04 2.02 2.10 1nrzA1 PRO 112 HG2 0.00 0.05 0.09 -0.04 2.03 2.13 1nrzA1 PRO 112 HG3 0.11 0.06 0.08 -0.04 2.03 2.24 1nrzA1 PRO 112 HD2 -0.14 0.11 0.20 -0.04 3.68 3.81 1nrzA1 PRO 112 HD3 -0.03 0.14 0.13 -0.04 3.65 3.85 1nrzA1 GLY 113 H -0.21 0.18 0.21 -0.55 8.43 8.06 1nrzA1 GLY 113 HA2 -0.10 -0.00 0.36 -0.51 4.01 3.76 1nrzA1 GLY 113 HA3 -0.15 0.14 0.72 -0.51 4.01 4.21 1nrzA1 LYS 114 H -0.55 0.51 -0.11 -0.55 8.42 7.71 1nrzA1 LYS 114 HA -0.13 0.17 0.64 -0.75 4.32 4.25 1nrzA1 LYS 114 HB2 -0.74 -0.05 -0.01 -0.04 1.87 1.03 1nrzA1 LYS 114 HB3 -0.17 -0.08 -0.22 -0.04 1.79 1.28 1nrzA1 LYS 114 HG2 -0.31 0.04 -0.24 -0.04 1.46 0.91 1nrzA1 LYS 114 HG3 -0.30 -0.01 -0.07 -0.04 1.46 1.05 1nrzA1 LYS 114 HD2 -0.07 0.06 -0.32 -0.04 1.69 1.33 1nrzA1 LYS 114 HD3 -0.09 -0.05 -0.32 -0.04 1.68 1.18 1nrzA1 LYS 114 HE2 -0.11 0.04 -0.11 -0.04 2.99 2.77 1nrzA1 LYS 114 HE3 -0.07 0.10 -0.07 -0.04 2.99 2.91 1nrzA1 LYS 115 H 0.01 0.71 0.33 -0.55 8.42 8.92 1nrzA1 LYS 115 HA 0.24 0.12 0.85 -0.75 4.32 4.77 1nrzA1 LYS 115 HB2 0.06 0.01 0.14 -0.04 1.87 2.03 1nrzA1 LYS 115 HB3 0.09 0.10 0.02 -0.04 1.79 1.96 1nrzA1 LYS 115 HG2 0.05 -0.02 -0.27 -0.04 1.46 1.18 1nrzA1 LYS 115 HG3 0.05 0.00 -0.02 -0.04 1.46 1.46 1nrzA1 LYS 115 HD2 0.11 0.02 0.05 -0.04 1.69 1.82 1nrzA1 LYS 115 HD3 0.18 0.08 0.14 -0.04 1.68 2.04 1nrzA1 LYS 115 HE2 0.07 -0.02 -0.05 -0.04 2.99 2.95 1nrzA1 LYS 115 HE3 0.06 -0.00 -0.01 -0.04 2.99 3.00 1nrzA1 GLN 116 H 0.31 0.14 0.08 -0.55 8.47 8.46 1nrzA1 GLN 116 HA 0.21 -0.02 0.58 -0.75 4.36 4.38 1nrzA1 GLN 116 HB2 0.19 -0.05 0.05 -0.04 2.15 2.30 1nrzA1 GLN 116 HB3 0.08 0.03 0.03 -0.04 2.02 2.12 1nrzA1 GLN 116 HG2 0.04 -0.00 -0.29 -0.04 2.40 2.11 1nrzA1 GLN 116 HG3 0.10 0.13 0.02 -0.04 2.39 2.60 1nrzA1 GLN 116 HE21 0.04 -0.12 -0.03 -0.04 6.97 6.82 1nrzA1 GLN 116 HE22 0.06 0.37 -0.03 -0.04 7.69 8.05 1nrzA1 LEU 117 H 0.08 0.56 0.47 -0.55 8.37 8.94 1nrzA1 LEU 117 HA 0.03 0.16 0.79 -0.75 4.35 4.58 1nrzA1 LEU 117 HB2 0.03 -0.05 0.02 -0.04 1.64 1.59 1nrzA1 LEU 117 HB3 0.03 0.05 0.12 -0.04 1.64 1.80 1nrzA1 LEU 117 HG -0.01 0.02 -0.28 -0.04 1.64 1.34 1nrzA1 LEU 117 HD13 -0.01 0.01 -0.11 -0.04 0.93 0.78 1nrzA1 LEU 117 HD23 -0.04 -0.03 -0.11 -0.04 0.89 0.67 1nrzA1 THR 118 H 0.04 0.44 0.29 -0.55 8.28 8.50 1nrzA1 THR 118 HA 0.01 0.11 0.49 -0.75 4.39 4.26 1nrzA1 THR 118 HB 0.00 0.14 -0.31 -0.04 4.32 4.11 1nrzA1 THR 118 HG23 0.01 0.05 -0.16 -0.04 1.22 1.08 1nrzA1 LYS 119 H 0.02 0.16 0.12 -0.55 8.42 8.16 1nrzA1 LYS 119 HA 0.02 0.00 0.42 -0.75 4.32 4.01 1nrzA1 LYS 119 HB2 0.02 0.03 0.16 -0.04 1.87 2.03 1nrzA1 LYS 119 HB3 0.03 0.03 0.06 -0.04 1.79 1.87 1nrzA1 LYS 119 HG2 0.03 -0.00 0.01 -0.04 1.46 1.45 1nrzA1 LYS 119 HG3 0.01 -0.01 0.07 -0.04 1.46 1.50 1nrzA1 LYS 119 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 1nrzA1 LYS 119 HD3 0.03 0.01 -0.00 -0.04 1.68 1.67 1nrzA1 LYS 119 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 1nrzA1 LYS 119 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 1nrzA1 ALA 120 H 0.04 0.10 0.17 -0.55 8.40 8.16 1nrzA1 ALA 120 HA 0.06 -0.04 0.33 -0.75 4.34 3.94 1nrzA1 ALA 120 HB3 0.06 0.07 -0.00 -0.04 1.41 1.50 1nrzA1 VAL 121 H 0.06 0.54 -0.49 -0.55 8.24 7.80 1nrzA1 VAL 121 HA 0.07 0.12 1.10 -0.75 4.13 4.67 1nrzA1 VAL 121 HB 0.03 -0.01 -0.00 -0.04 2.12 2.09 1nrzA1 VAL 121 HG13 0.03 -0.02 -0.21 -0.04 0.97 0.73 1nrzA1 VAL 121 HG23 0.03 -0.00 -0.34 -0.04 0.95 0.60 1nrzA1 SER 122 H 0.09 0.61 0.19 -0.55 8.46 8.81 1nrzA1 SER 122 HA 0.12 0.11 0.87 -0.75 4.49 4.84 1nrzA1 SER 122 HB2 0.13 0.11 -0.28 -0.04 3.95 3.87 1nrzA1 SER 122 HB3 0.15 -0.04 -0.27 -0.04 3.93 3.72 1nrzA1 LEU 123 H 0.06 0.62 0.24 -0.55 8.37 8.74 1nrzA1 LEU 123 HA 0.04 0.13 0.97 -0.75 4.35 4.73 1nrzA1 LEU 123 HB2 0.05 0.09 -0.06 -0.04 1.64 1.68 1nrzA1 LEU 123 HB3 0.08 -0.04 0.01 -0.04 1.64 1.65 1nrzA1 LEU 123 HG 0.07 -0.08 -0.49 -0.04 1.64 1.11 1nrzA1 LEU 123 HD13 0.05 0.02 -0.13 -0.04 0.93 0.82 1nrzA1 LEU 123 HD23 0.19 0.04 -0.17 -0.04 0.89 0.91 1nrzA1 ASP 124 H 0.02 0.04 0.25 -0.55 8.40 8.16 1nrzA1 ASP 124 HA -0.00 0.34 0.86 -0.75 4.63 5.07 1nrzA1 ASP 124 HB2 -0.02 0.09 0.24 -0.04 2.71 2.99 1nrzA1 ASP 124 HB3 -0.05 0.20 0.03 -0.04 2.70 2.84 1nrzA1 PRO 125 HA 0.03 0.10 0.48 -0.51 4.44 4.54 1nrzA1 PRO 125 HB2 0.01 0.02 0.05 -0.04 2.28 2.33 1nrzA1 PRO 125 HB3 0.02 0.09 0.10 -0.04 2.02 2.19 1nrzA1 PRO 125 HG2 0.01 0.09 0.11 -0.04 2.03 2.20 1nrzA1 PRO 125 HG3 0.02 0.10 0.09 -0.04 2.03 2.20 1nrzA1 PRO 125 HD2 -0.00 0.11 0.26 -0.04 3.68 4.01 1nrzA1 PRO 125 HD3 0.00 0.24 0.25 -0.04 3.65 4.11 1nrzA1 GLN 126 H 0.03 0.15 -0.19 -0.55 8.47 7.92 1nrzA1 GLN 126 HA 0.07 0.14 0.47 -0.75 4.36 4.29 1nrzA1 GLN 126 HB2 0.08 -0.05 0.07 -0.04 2.15 2.21 1nrzA1 GLN 126 HB3 0.13 0.03 0.02 -0.04 2.02 2.16 1nrzA1 GLN 126 HG2 -0.06 0.04 0.02 -0.04 2.40 2.36 1nrzA1 GLN 126 HG3 -0.00 0.06 0.03 -0.04 2.39 2.43 1nrzA1 GLN 126 HE21 -0.02 0.09 0.06 -0.04 6.97 7.05 1nrzA1 GLN 126 HE22 -0.02 -0.01 0.03 -0.04 7.69 7.64 1nrzA1 ASP 127 H 0.06 0.10 -0.14 -0.55 8.40 7.87 1nrzA1 ASP 127 HA -0.37 -0.02 0.44 -0.75 4.63 3.92 1nrzA1 ASP 127 HB2 0.04 0.16 0.24 -0.04 2.71 3.11 1nrzA1 ASP 127 HB3 0.02 0.05 0.03 -0.04 2.70 2.76 1nrzA1 ILE 128 H 0.05 0.44 -0.17 -0.55 8.25 8.01 1nrzA1 ILE 128 HA 0.22 0.02 0.35 -0.75 4.18 4.02 1nrzA1 ILE 128 HB 0.05 0.09 0.13 -0.04 1.89 2.12 1nrzA1 ILE 128 HG12 0.08 0.00 -0.05 -0.04 1.49 1.48 1nrzA1 ILE 128 HG13 0.09 -0.06 -0.05 -0.04 1.21 1.15 1nrzA1 ILE 128 HG23 0.06 0.01 -0.11 -0.04 0.93 0.84 1nrzA1 ILE 128 HD13 0.04 0.01 -0.16 -0.04 0.88 0.72 1nrzA1 GLN 129 H 0.02 0.56 -0.13 -0.55 8.47 8.38 1nrzA1 GLN 129 HA 0.02 0.04 0.40 -0.75 4.36 4.06 1nrzA1 GLN 129 HB2 0.02 0.06 0.14 -0.04 2.15 2.33 1nrzA1 GLN 129 HB3 0.02 0.06 0.13 -0.04 2.02 2.18 1nrzA1 GLN 129 HG2 0.01 0.00 -0.00 -0.04 2.40 2.37 1nrzA1 GLN 129 HG3 0.00 -0.03 -0.10 -0.04 2.39 2.23 1nrzA1 GLN 129 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 1nrzA1 GLN 129 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.64 1nrzA1 ALA 130 H -0.14 0.45 -0.24 -0.55 8.40 7.91 1nrzA1 ALA 130 HA -0.13 0.05 0.39 -0.75 4.34 3.89 1nrzA1 ALA 130 HB3 -0.55 0.03 -0.01 -0.04 1.41 0.84 1nrzA1 PHE 131 H -0.17 0.48 -0.14 -0.55 8.34 7.96 1nrzA1 PHE 131 HA -0.08 0.02 0.49 -0.75 4.62 4.29 1nrzA1 PHE 131 HB2 -0.05 0.17 0.14 -0.04 3.15 3.36 1nrzA1 PHE 131 HB3 -0.05 -0.06 -0.03 -0.04 3.06 2.88 1nrzA1 PHE 131 HD2 -0.07 0.03 -0.08 -0.04 7.28 7.12 1nrzA1 PHE 131 HE2 -0.07 0.00 -0.09 -0.04 7.38 7.17 1nrzA1 PHE 131 HZ -0.06 -0.02 -0.07 -0.04 7.32 7.12 1nrzA1 ARG 132 H 0.07 0.50 -0.17 -0.55 8.46 8.31 1nrzA1 ARG 132 HA 0.05 0.01 0.49 -0.75 4.34 4.14 1nrzA1 ARG 132 HB2 0.03 0.11 0.17 -0.04 1.90 2.17 1nrzA1 ARG 132 HB3 0.02 -0.02 0.03 -0.04 1.80 1.79 1nrzA1 ARG 132 HG2 0.04 -0.05 0.01 -0.04 1.67 1.63 1nrzA1 ARG 132 HG3 0.06 0.15 0.01 -0.04 1.67 1.85 1nrzA1 ARG 132 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.18 1nrzA1 ARG 132 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.19 1nrzA1 GLU 133 H -0.01 0.49 -0.15 -0.55 8.60 8.39 1nrzA1 GLU 133 HA -0.01 0.05 0.45 -0.75 4.29 4.03 1nrzA1 GLU 133 HB2 -0.05 0.06 0.14 -0.04 2.09 2.21 1nrzA1 GLU 133 HB3 -0.03 -0.01 0.02 -0.04 1.99 1.94 1nrzA1 GLU 133 HG2 -0.01 0.20 0.05 -0.04 2.34 2.53 1nrzA1 GLU 133 HG3 -0.02 -0.06 -0.02 -0.04 2.34 2.20 1nrzA1 LEU 134 H -0.02 0.47 -0.16 -0.55 8.37 8.10 1nrzA1 LEU 134 HA -0.03 0.05 0.43 -0.75 4.35 4.05 1nrzA1 LEU 134 HB2 0.04 0.04 0.18 -0.04 1.64 1.87 1nrzA1 LEU 134 HB3 0.01 0.01 -0.03 -0.04 1.64 1.58 1nrzA1 LEU 134 HG -0.12 0.06 0.03 -0.04 1.64 1.57 1nrzA1 LEU 134 HD13 -0.17 -0.03 -0.09 -0.04 0.93 0.59 1nrzA1 LEU 134 HD23 -0.11 -0.01 -0.13 -0.04 0.89 0.61 1nrzA1 ASP 135 H 0.04 0.51 -0.15 -0.55 8.40 8.25 1nrzA1 ASP 135 HA 0.02 0.19 0.40 -0.75 4.63 4.48 1nrzA1 ASP 135 HB2 0.03 -0.08 0.12 -0.04 2.71 2.73 1nrzA1 ASP 135 HB3 0.03 0.09 0.19 -0.04 2.70 2.97 1nrzA1 LYS 136 H 0.01 0.47 -0.18 -0.55 8.42 8.16 1nrzA1 LYS 136 HA 0.01 0.00 0.46 -0.75 4.32 4.04 1nrzA1 LYS 136 HB2 -0.00 0.12 0.14 -0.04 1.87 2.09 1nrzA1 LYS 136 HB3 0.00 -0.05 0.06 -0.04 1.79 1.76 1nrzA1 LYS 136 HG2 0.01 -0.07 0.05 -0.04 1.46 1.41 1nrzA1 LYS 136 HG3 0.01 0.42 0.12 -0.04 1.46 1.97 1nrzA1 LYS 136 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 1nrzA1 LYS 136 HD3 0.00 -0.02 0.00 -0.04 1.68 1.62 1nrzA1 LYS 136 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1nrzA1 LYS 136 HE3 0.01 -0.02 -0.11 -0.04 2.99 2.82 1nrzA1 LEU 137 H -0.00 0.36 -0.39 -0.55 8.37 7.79 1nrzA1 LEU 137 HA -0.00 0.07 0.59 -0.75 4.35 4.26 1nrzA1 LEU 137 HB2 -0.01 0.09 0.14 -0.04 1.64 1.82 1nrzA1 LEU 137 HB3 -0.01 -0.03 0.12 -0.04 1.64 1.68 1nrzA1 LEU 137 HG -0.01 0.06 0.00 -0.04 1.64 1.65 1nrzA1 LEU 137 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.77 1nrzA1 LEU 137 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.83 1nrzA1 GLY 138 H 0.00 0.37 -0.49 -0.55 8.43 7.77 1nrzA1 GLY 138 HA2 0.01 0.00 0.25 -0.51 4.01 3.76 1nrzA1 GLY 138 HA3 0.01 0.08 0.55 -0.51 4.01 4.14 1nrzA1 VAL 139 H 0.00 0.37 -0.08 -0.55 8.24 7.99 1nrzA1 VAL 139 HA 0.01 0.24 0.49 -0.75 4.13 4.11 1nrzA1 VAL 139 HB 0.00 -0.15 -0.14 -0.04 2.12 1.80 1nrzA1 VAL 139 HG13 0.00 -0.00 -0.31 -0.04 0.97 0.62 1nrzA1 VAL 139 HG23 -0.02 0.05 -0.04 -0.04 0.95 0.91 1nrzA1 LYS 140 H 0.01 0.72 0.40 -0.55 8.42 8.99 1nrzA1 LYS 140 HA 0.01 0.04 0.66 -0.75 4.32 4.27 1nrzA1 LYS 140 HB2 0.01 -0.03 0.23 -0.04 1.87 2.04 1nrzA1 LYS 140 HB3 0.01 -0.07 0.03 -0.04 1.79 1.72 1nrzA1 LYS 140 HG2 0.01 -0.03 0.01 -0.04 1.46 1.41 1nrzA1 LYS 140 HG3 0.01 0.26 0.15 -0.04 1.46 1.84 1nrzA1 LYS 140 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 1nrzA1 LYS 140 HD3 0.01 -0.07 -0.00 -0.04 1.68 1.58 1nrzA1 LYS 140 HE2 0.01 -0.04 0.00 -0.04 2.99 2.92 1nrzA1 LYS 140 HE3 0.01 0.11 0.03 -0.04 2.99 3.10 1nrzA1 LEU 141 H -0.01 0.14 0.17 -0.55 8.37 8.12 1nrzA1 LEU 141 HA -0.01 0.27 0.99 -0.75 4.35 4.85 1nrzA1 LEU 141 HB2 -0.06 -0.16 0.24 -0.04 1.64 1.61 1nrzA1 LEU 141 HB3 -0.12 -0.07 0.06 -0.04 1.64 1.47 1nrzA1 LEU 141 HG 0.02 0.22 -0.18 -0.04 1.64 1.66 1nrzA1 LEU 141 HD13 0.00 -0.01 0.01 -0.04 0.93 0.90 1nrzA1 LEU 141 HD23 0.12 0.02 -0.17 -0.04 0.89 0.82 1nrzA1 ASP 142 H -0.01 0.85 0.28 -0.55 8.40 8.97 1nrzA1 ASP 142 HA -0.00 0.14 0.73 -0.75 4.63 4.75 1nrzA1 ASP 142 HB2 0.02 0.01 -0.15 -0.04 2.71 2.54 1nrzA1 ASP 142 HB3 0.01 0.10 -0.04 -0.04 2.70 2.73 1nrzA1 LEU 143 H -0.02 0.76 0.32 -0.55 8.37 8.88 1nrzA1 LEU 143 HA -0.01 0.13 0.89 -0.75 4.35 4.60 1nrzA1 LEU 143 HB2 -0.09 -0.14 0.07 -0.04 1.64 1.44 1nrzA1 LEU 143 HB3 -0.03 0.05 0.23 -0.04 1.64 1.85 1nrzA1 LEU 143 HG 0.01 0.01 -0.15 -0.04 1.64 1.47 1nrzA1 LEU 143 HD13 -0.00 0.08 -0.11 -0.04 0.93 0.85 1nrzA1 LEU 143 HD23 -0.05 -0.03 -0.10 -0.04 0.89 0.68 1nrzA1 ARG 144 H 0.07 0.45 0.22 -0.55 8.46 8.65 1nrzA1 ARG 144 HA 0.11 0.01 0.23 -0.75 4.34 3.93 1nrzA1 ARG 144 HB2 0.30 0.08 -0.27 -0.04 1.90 1.97 1nrzA1 ARG 144 HB3 0.13 0.14 -0.04 -0.04 1.80 1.99 1nrzA1 ARG 144 HG2 0.13 -0.13 -0.66 -0.04 1.67 0.97 1nrzA1 ARG 144 HG3 0.33 -0.05 -0.17 -0.04 1.67 1.74 1nrzA1 ARG 144 HD2 0.17 0.16 -0.08 -0.04 3.22 3.43 1nrzA1 ARG 144 HD3 0.11 0.01 -0.17 -0.04 3.22 3.13 1nrzA1 VAL 145 H 0.14 0.12 0.09 -0.55 8.24 8.04 1nrzA1 VAL 145 HA 0.20 0.16 0.57 -0.75 4.13 4.30 1nrzA1 VAL 145 HB 0.12 -0.08 0.15 -0.04 2.12 2.27 1nrzA1 VAL 145 HG13 0.16 -0.00 -0.05 -0.04 0.97 1.03 1nrzA1 VAL 145 HG23 0.09 0.05 0.03 -0.04 0.95 1.08 1nrzA1 VAL 146 H 0.17 0.09 0.04 -0.55 8.24 7.99 1nrzA1 VAL 146 HA 0.20 0.26 0.85 -0.75 4.13 4.68 1nrzA1 VAL 146 HB -0.16 -0.03 0.07 -0.04 2.12 1.96 1nrzA1 VAL 146 HG13 0.09 0.01 -0.13 -0.04 0.97 0.89 1nrzA1 VAL 146 HG23 -0.02 -0.03 -0.08 -0.04 0.95 0.77 1nrzA1 ALA 147 H -1.09 0.16 0.07 -0.55 8.40 7.00 1nrzA1 ALA 147 HA -0.44 0.13 0.20 -0.75 4.34 3.48 1nrzA1 ALA 147 HB3 -1.02 0.02 0.05 -0.04 1.41 0.41 1nrzA1 SER 148 H -0.23 -0.03 -0.27 -0.55 8.46 7.38 1nrzA1 SER 148 HA -0.09 0.15 0.41 -0.75 4.49 4.20 1nrzA1 SER 148 HB2 -0.07 0.02 0.07 -0.04 3.95 3.94 1nrzA1 SER 148 HB3 -0.12 -0.01 0.03 -0.04 3.93 3.79 1nrzA1 ASP 149 H -0.03 0.38 -0.46 -0.55 8.40 7.74 1nrzA1 ASP 149 HA 0.00 0.04 0.54 -0.75 4.63 4.46 1nrzA1 ASP 149 HB2 0.07 0.11 0.08 -0.04 2.71 2.93 1nrzA1 ASP 149 HB3 0.04 0.14 0.01 -0.04 2.70 2.85 1nrzA1 PRO 150 HA 0.01 0.04 0.50 -0.51 4.44 4.49 1nrzA1 PRO 150 HB2 0.01 -0.00 0.00 -0.04 2.28 2.25 1nrzA1 PRO 150 HB3 0.01 0.03 0.08 -0.04 2.02 2.09 1nrzA1 PRO 150 HG2 0.00 -0.01 0.09 -0.04 2.03 2.07 1nrzA1 PRO 150 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 1nrzA1 PRO 150 HD2 0.01 0.02 0.21 -0.04 3.68 3.89 1nrzA1 PRO 150 HD3 0.00 0.15 0.25 -0.04 3.65 4.01 1nrzA1 SER 151 H 0.02 0.08 0.16 -0.55 8.46 8.18 1nrzA1 SER 151 HA 0.04 0.23 0.47 -0.75 4.49 4.48 1nrzA1 SER 151 HB2 0.04 0.07 0.05 -0.04 3.95 4.07 1nrzA1 SER 151 HB3 0.02 -0.05 0.07 -0.04 3.93 3.93 1nrzA1 VAL 152 H 0.01 0.48 0.33 -0.55 8.24 8.51 1nrzA1 VAL 152 HA -0.01 0.14 0.86 -0.75 4.13 4.37 1nrzA1 VAL 152 HB -0.01 0.04 0.15 -0.04 2.12 2.25 1nrzA1 VAL 152 HG13 -0.03 -0.04 -0.27 -0.04 0.97 0.59 1nrzA1 VAL 152 HG23 0.00 0.05 -0.12 -0.04 0.95 0.84 1nrzA1 ASN 153 H -0.02 0.20 0.13 -0.55 8.53 8.29 1nrzA1 ASN 153 HA -0.05 0.42 0.82 -0.75 4.76 5.20 1nrzA1 ASN 153 HB2 -0.02 0.12 0.16 -0.04 2.88 3.10 1nrzA1 ASN 153 HB3 -0.03 -0.04 0.23 -0.04 2.79 2.92 1nrzA1 ASN 153 HD21 -0.02 0.04 0.06 -0.04 7.03 7.07 1nrzA1 ASN 153 HD22 -0.01 0.09 0.07 -0.04 7.74 7.84 1nrzA1 ILE 154 H -0.13 0.28 0.15 -0.55 8.25 8.00 1nrzA1 ILE 154 HA -0.13 0.09 0.13 -0.75 4.18 3.52 1nrzA1 ILE 154 HB -0.28 0.06 0.03 -0.04 1.89 1.67 1nrzA1 ILE 154 HG12 -0.36 -0.02 -0.12 -0.04 1.49 0.96 1nrzA1 ILE 154 HG13 -0.19 0.03 -0.01 -0.04 1.21 0.99 1nrzA1 ILE 154 HG23 -0.66 0.01 -0.08 -0.04 0.93 0.16 1nrzA1 ILE 154 HD13 -0.53 0.00 -0.10 -0.04 0.88 0.21 1nrzA1 LEU 155 H -0.12 0.11 -0.17 -0.55 8.37 7.65 1nrzA1 LEU 155 HA -0.07 0.08 0.49 -0.75 4.35 4.09 1nrzA1 LEU 155 HB2 -0.03 -0.01 0.05 -0.04 1.64 1.60 1nrzA1 LEU 155 HB3 -0.01 0.08 -0.08 -0.04 1.64 1.58 1nrzA1 LEU 155 HG -0.03 -0.04 -0.04 -0.04 1.64 1.49 1nrzA1 LEU 155 HD13 0.02 0.04 -0.05 -0.04 0.93 0.90 1nrzA1 LEU 155 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.74 1nrzA1 ASP 156 H -0.04 0.08 -0.20 -0.55 8.40 7.69 1nrzA1 ASP 156 HA -0.02 0.10 0.46 -0.75 4.63 4.42 1nrzA1 ASP 156 HB2 -0.03 0.05 0.13 -0.04 2.71 2.82 1nrzA1 ASP 156 HB3 -0.02 0.04 -0.00 -0.04 2.70 2.69 1nrzA1 LYS 157 H -0.05 0.43 -0.23 -0.55 8.42 8.02 1nrzA1 LYS 157 HA -0.03 0.07 0.42 -0.75 4.32 4.02 1nrzA1 LYS 157 HB2 -0.04 -0.03 -0.01 -0.04 1.87 1.76 1nrzA1 LYS 157 HB3 -0.06 0.05 0.06 -0.04 1.79 1.81 1nrzA1 LYS 157 HG2 -0.03 -0.06 -0.12 -0.04 1.46 1.22 1nrzA1 LYS 157 HG3 -0.03 0.03 -0.29 -0.04 1.46 1.13 1nrzA1 LYS 157 HD2 -0.02 0.01 0.06 -0.04 1.69 1.70 1nrzA1 LYS 157 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 1nrzA1 LYS 157 HE2 -0.01 -0.06 -0.06 -0.04 2.99 2.81 1nrzA1 LYS 157 HE3 -0.01 0.10 -0.03 -0.04 2.99 3.01 1nrzA1 ILE 158 H -0.05 0.52 -0.08 -0.55 8.25 8.09 1nrzA1 ILE 158 HA -0.02 0.02 0.42 -0.75 4.18 3.85 1nrzA1 ILE 158 HB -0.03 0.08 0.17 -0.04 1.89 2.08 1nrzA1 ILE 158 HG12 -0.01 -0.05 -0.01 -0.04 1.49 1.38 1nrzA1 ILE 158 HG13 -0.06 0.07 0.05 -0.04 1.21 1.23 1nrzA1 ILE 158 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.71 1nrzA1 ILE 158 HD13 -0.04 -0.05 -0.10 -0.04 0.88 0.65 1nrzA1 ASN 159 H -0.03 0.54 -0.23 -0.55 8.53 8.27 1nrzA1 ASN 159 HA -0.03 0.13 0.29 -0.75 4.76 4.39 1nrzA1 ASN 159 HB2 -0.01 0.03 0.13 -0.04 2.88 2.99 1nrzA1 ASN 159 HB3 -0.01 0.01 0.08 -0.04 2.79 2.84 1nrzA1 ASN 159 HD21 0.01 -0.15 -0.07 -0.04 7.03 6.78 1nrzA1 ASN 159 HD22 0.00 -0.03 -0.09 -0.04 7.74 7.58 1nrzA1 GLU 160 H -0.03 0.32 -0.64 -0.55 8.60 7.70 1nrzA1 GLU 160 HA -0.04 0.02 0.49 -0.75 4.29 4.00 1nrzA1 GLU 160 HB2 -0.03 0.22 0.15 -0.04 2.09 2.40 1nrzA1 GLU 160 HB3 -0.03 -0.08 0.04 -0.04 1.99 1.87 1nrzA1 GLU 160 HG2 -0.02 -0.06 0.05 -0.04 2.34 2.26 1nrzA1 GLU 160 HG3 -0.02 0.21 0.05 -0.04 2.34 2.54 1nrzA1 THR 161 H -0.06 0.40 -0.13 -0.55 8.28 7.95 1nrzA1 THR 161 HA -0.10 0.20 0.96 -0.75 4.39 4.70 1nrzA1 THR 161 HB -0.06 -0.07 0.15 -0.04 4.32 4.30 1nrzA1 THR 161 HG23 -0.04 -0.01 -0.12 -0.04 1.22 1.01 1nrzA1 ALA 162 H -0.11 0.30 -0.04 -0.55 8.40 8.00 1nrzA1 ALA 162 HA -0.24 0.09 0.81 -0.75 4.34 4.25 1nrzA1 ALA 162 HB3 -0.03 -0.00 -0.06 -0.04 1.41 1.27 1nrzA1 PHE 163 H -0.08 0.06 0.11 -0.55 8.34 7.88 1nrzA1 PHE 163 HA 0.00 0.17 0.57 -0.75 4.62 4.61 1nrzA1 PHE 163 HB2 0.01 -0.04 0.07 -0.04 3.15 3.15 1nrzA1 PHE 163 HB3 0.00 -0.01 0.00 -0.04 3.06 3.02 1nrzA1 PHE 163 HD2 0.01 -0.00 0.03 -0.04 7.28 7.27 1nrzA1 PHE 163 HE2 0.00 0.01 -0.02 -0.04 7.38 7.33 1nrzA1 PHE 163 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.26 1nrzA1 CYS 164 H 0.19 0.19 0.08 -0.55 8.50 8.41 1nrzA1 CYS 164 HA 0.08 0.03 0.16 -0.75 4.58 4.10 1nrzA1 CYS 164 HB2 0.06 0.18 0.34 -0.04 2.97 3.50 1nrzA1 CYS 164 HB3 0.05 -0.03 0.09 -0.04 2.97 3.03