============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 10 1.040 1.925 4.607 0.399 -99.200 -91.000 TRP6 10 1.020 2.610 2.450 -0.389 -99.200 -91.000 HIS 12 0.900 8.909 6.512 -8.752 -99.200 -91.000 HIS 15 0.900 3.101 2.985 -6.088 -99.200 -91.000 PHE 18 1.000 0.201 -1.679 -2.311 -99.200 -91.000 HIS 24 0.900 3.644 -13.079 -7.242 -99.200 -91.000 HIS 52 0.900 -1.961 4.765 -2.527 -99.200 -91.000 PHE 56 1.000 -8.544 2.247 -7.800 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1irzA13 THR 1 HA 0.00 -0.04 0.20 -0.75 4.39 3.81 1irzA13 THR 1 HB 0.00 0.01 -0.07 -0.04 4.32 4.23 1irzA13 THR 1 HG23 0.00 -0.01 0.02 -0.04 1.22 1.20 1irzA13 ALA 2 H 0.00 0.30 0.07 -0.55 8.40 8.23 1irzA13 ALA 2 HA 0.01 -0.01 0.36 -0.75 4.34 3.94 1irzA13 ALA 2 HB3 0.01 0.05 -0.04 -0.04 1.41 1.39 1irzA13 GLN 3 H 0.01 0.09 0.10 -0.55 8.47 8.13 1irzA13 GLN 3 HA 0.01 -0.05 0.34 -0.75 4.36 3.90 1irzA13 GLN 3 HB2 0.00 0.27 0.35 -0.04 2.15 2.73 1irzA13 GLN 3 HB3 0.00 -0.04 0.15 -0.04 2.02 2.09 1irzA13 GLN 3 HG2 0.00 -0.11 -0.59 -0.04 2.40 1.66 1irzA13 GLN 3 HG3 0.00 0.04 -0.10 -0.04 2.39 2.29 1irzA13 GLN 3 HE21 0.00 0.04 -0.01 -0.04 6.97 6.96 1irzA13 GLN 3 HE22 0.00 -0.02 0.00 -0.04 7.69 7.63 1irzA13 LYS 4 H 0.01 0.07 -0.09 -0.55 8.42 7.85 1irzA13 LYS 4 HA -0.00 0.15 0.69 -0.75 4.32 4.40 1irzA13 LYS 4 HB2 0.00 0.01 -0.35 -0.04 1.87 1.49 1irzA13 LYS 4 HB3 0.00 -0.01 0.09 -0.04 1.79 1.83 1irzA13 LYS 4 HG2 -0.00 -0.04 -0.01 -0.04 1.46 1.37 1irzA13 LYS 4 HG3 -0.00 0.09 -0.03 -0.04 1.46 1.48 1irzA13 LYS 4 HD2 0.00 0.04 -0.05 -0.04 1.69 1.65 1irzA13 LYS 4 HD3 0.00 -0.03 -0.05 -0.04 1.68 1.56 1irzA13 LYS 4 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.89 1irzA13 LYS 4 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.86 1irzA13 LYS 5 H -0.01 0.20 -0.06 -0.55 8.42 8.01 1irzA13 LYS 5 HA -0.00 0.28 0.90 -0.75 4.32 4.74 1irzA13 LYS 5 HB2 -0.00 -0.04 -0.08 -0.04 1.87 1.72 1irzA13 LYS 5 HB3 -0.01 -0.01 0.09 -0.04 1.79 1.82 1irzA13 LYS 5 HG2 -0.04 -0.07 -0.15 -0.04 1.46 1.17 1irzA13 LYS 5 HG3 -0.02 0.23 -0.68 -0.04 1.46 0.94 1irzA13 LYS 5 HD2 -0.01 -0.07 -0.01 -0.04 1.69 1.57 1irzA13 LYS 5 HD3 -0.03 -0.32 0.00 -0.04 1.68 1.29 1irzA13 LYS 5 HE2 0.00 0.20 0.01 -0.04 2.99 3.16 1irzA13 LYS 5 HE3 0.02 -0.06 -0.01 -0.04 2.99 2.90 1irzA13 PRO 6 HA -0.02 0.04 0.48 -0.51 4.44 4.43 1irzA13 PRO 6 HB2 -0.01 0.05 0.02 -0.04 2.28 2.30 1irzA13 PRO 6 HB3 -0.01 0.02 0.04 -0.04 2.02 2.03 1irzA13 PRO 6 HG2 -0.01 0.05 0.10 -0.04 2.03 2.13 1irzA13 PRO 6 HG3 -0.00 0.06 0.02 -0.04 2.03 2.06 1irzA13 PRO 6 HD2 -0.00 0.08 0.14 -0.04 3.68 3.86 1irzA13 PRO 6 HD3 -0.00 0.24 -0.16 -0.04 3.65 3.69 1irzA13 ARG 7 H -0.03 0.12 0.15 -0.55 8.46 8.16 1irzA13 ARG 7 HA -0.05 -0.01 0.39 -0.75 4.34 3.91 1irzA13 ARG 7 HB2 -0.03 -0.05 -0.50 -0.04 1.90 1.28 1irzA13 ARG 7 HB3 -0.04 0.04 0.21 -0.04 1.80 1.97 1irzA13 ARG 7 HG2 -0.03 -0.02 0.01 -0.04 1.67 1.59 1irzA13 ARG 7 HG3 -0.05 0.07 0.06 -0.04 1.67 1.72 1irzA13 ARG 7 HD2 -0.03 -0.00 0.07 -0.04 3.22 3.21 1irzA13 ARG 7 HD3 -0.03 -0.08 0.01 -0.04 3.22 3.08 1irzA13 VAL 8 H -0.07 0.07 0.01 -0.55 8.24 7.70 1irzA13 VAL 8 HA -0.08 -0.11 0.21 -0.75 4.13 3.39 1irzA13 VAL 8 HB -0.13 0.07 0.05 -0.04 2.12 2.06 1irzA13 VAL 8 HG13 -0.27 -0.03 -0.26 -0.04 0.97 0.37 1irzA13 VAL 8 HG23 -0.07 -0.01 0.02 -0.04 0.95 0.85 1irzA13 LEU 9 H -0.10 -0.10 0.12 -0.55 8.37 7.74 1irzA13 LEU 9 HA -0.24 0.23 0.93 -0.75 4.35 4.53 1irzA13 LEU 9 HB2 -0.03 0.19 0.04 -0.04 1.64 1.80 1irzA13 LEU 9 HB3 0.03 -0.16 0.12 -0.04 1.64 1.58 1irzA13 LEU 9 HG 0.09 -0.02 -0.09 -0.04 1.64 1.59 1irzA13 LEU 9 HD13 -0.03 0.03 0.05 -0.04 0.93 0.93 1irzA13 LEU 9 HD23 0.05 -0.00 -0.01 -0.04 0.89 0.89 1irzA13 TRP 10 H 0.05 0.03 0.02 -0.55 7.97 7.52 1irzA13 TRP 10 HA -0.02 0.04 0.30 -0.75 4.62 4.19 1irzA13 TRP 10 HB2 -0.03 -0.04 -0.23 -0.04 3.23 2.89 1irzA13 TRP 10 HB3 -0.07 -0.02 0.11 -0.04 3.23 3.22 1irzA13 TRP 10 HD1 -0.01 -0.09 -0.05 -0.04 7.22 7.03 1irzA13 TRP 10 HE1 -0.11 -0.01 0.06 -0.04 10.20 10.10 1irzA13 TRP 10 HE3 0.03 -0.09 -0.23 -0.04 7.59 7.25 1irzA13 TRP 10 HZ2 -0.66 -0.05 0.00 -0.04 7.44 6.69 1irzA13 TRP 10 HZ3 0.02 0.13 -0.10 -0.04 7.13 7.14 1irzA13 TRP 10 HH2 -0.63 -0.03 -0.03 -0.04 7.19 6.46 1irzA13 THR 11 H 0.15 0.06 0.12 -0.55 8.28 8.07 1irzA13 THR 11 HA 0.13 0.26 0.65 -0.75 4.39 4.68 1irzA13 THR 11 HB 0.10 0.03 0.18 -0.04 4.32 4.59 1irzA13 THR 11 HG23 0.05 0.02 0.05 -0.04 1.22 1.30 1irzA13 HIS 12 H 0.19 0.23 0.19 -0.55 8.41 8.47 1irzA13 HIS 12 HA 0.08 0.14 0.35 -0.75 4.63 4.44 1irzA13 HIS 12 HB2 0.03 0.05 0.16 -0.04 3.26 3.47 1irzA13 HIS 12 HB3 0.04 -0.01 0.05 -0.04 3.20 3.24 1irzA13 HIS 12 HD2 0.02 0.01 0.01 -0.04 6.97 6.97 1irzA13 HIS 12 HE1 0.04 0.03 0.01 -0.04 7.75 7.78 1irzA13 GLU 13 H 0.14 -0.04 -0.46 -0.55 8.60 7.70 1irzA13 GLU 13 HA 0.01 0.20 0.60 -0.75 4.29 4.35 1irzA13 GLU 13 HB2 0.03 0.01 0.06 -0.04 2.09 2.15 1irzA13 GLU 13 HB3 0.05 -0.04 0.04 -0.04 1.99 1.99 1irzA13 GLU 13 HG2 0.01 0.04 -0.03 -0.04 2.34 2.32 1irzA13 GLU 13 HG3 0.02 0.01 -0.02 -0.04 2.34 2.31 1irzA13 LEU 14 H 0.14 -0.01 -0.07 -0.55 8.37 7.89 1irzA13 LEU 14 HA 0.11 0.13 0.40 -0.75 4.35 4.24 1irzA13 LEU 14 HB2 0.18 -0.16 0.10 -0.04 1.64 1.72 1irzA13 LEU 14 HB3 -0.02 0.11 0.02 -0.04 1.64 1.70 1irzA13 LEU 14 HG 0.05 -0.09 0.07 -0.04 1.64 1.63 1irzA13 LEU 14 HD13 -0.08 0.02 -0.03 -0.04 0.93 0.80 1irzA13 LEU 14 HD23 -0.01 0.04 -0.02 -0.04 0.89 0.87 1irzA13 HIS 15 H 0.36 0.35 -0.66 -0.55 8.41 7.91 1irzA13 HIS 15 HA 0.39 0.07 0.47 -0.75 4.63 4.82 1irzA13 HIS 15 HB2 0.15 0.07 -0.10 -0.04 3.26 3.34 1irzA13 HIS 15 HB3 0.17 0.11 -0.06 -0.04 3.20 3.38 1irzA13 HIS 15 HD2 -1.02 0.00 -0.04 -0.04 6.97 5.87 1irzA13 HIS 15 HE1 -0.08 0.02 -0.04 -0.04 7.75 7.61 1irzA13 ASN 16 H 0.18 0.35 -0.38 -0.55 8.53 8.13 1irzA13 ASN 16 HA 0.03 0.06 0.46 -0.75 4.76 4.56 1irzA13 ASN 16 HB2 0.04 0.21 0.21 -0.04 2.88 3.30 1irzA13 ASN 16 HB3 0.01 -0.02 0.03 -0.04 2.79 2.78 1irzA13 ASN 16 HD21 -0.05 -0.02 0.05 -0.04 7.03 6.98 1irzA13 ASN 16 HD22 -0.11 -0.01 0.03 -0.04 7.74 7.61 1irzA13 LYS 17 H 0.12 0.23 -0.37 -0.55 8.42 7.85 1irzA13 LYS 17 HA 0.03 0.13 0.54 -0.75 4.32 4.27 1irzA13 LYS 17 HB2 0.12 0.06 0.09 -0.04 1.87 2.10 1irzA13 LYS 17 HB3 0.07 0.10 0.00 -0.04 1.79 1.92 1irzA13 LYS 17 HG2 0.03 0.02 -0.02 -0.04 1.46 1.45 1irzA13 LYS 17 HG3 0.06 0.00 0.01 -0.04 1.46 1.49 1irzA13 LYS 17 HD2 0.03 -0.07 -0.02 -0.04 1.69 1.59 1irzA13 LYS 17 HD3 0.04 0.03 0.02 -0.04 1.68 1.72 1irzA13 LYS 17 HE2 0.02 0.14 0.02 -0.04 2.99 3.12 1irzA13 LYS 17 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 1irzA13 PHE 18 H 0.28 0.29 -0.17 -0.55 8.34 8.19 1irzA13 PHE 18 HA 0.07 0.09 0.44 -0.75 4.62 4.47 1irzA13 PHE 18 HB2 0.52 0.03 0.05 -0.04 3.15 3.72 1irzA13 PHE 18 HB3 0.05 0.05 0.07 -0.04 3.06 3.19 1irzA13 PHE 18 HD2 -0.12 0.03 -0.13 -0.04 7.28 7.02 1irzA13 PHE 18 HE2 0.01 -0.01 -0.10 -0.04 7.38 7.25 1irzA13 PHE 18 HZ 0.07 0.04 -0.10 -0.04 7.32 7.28 1irzA13 LEU 19 H -0.09 0.32 -0.45 -0.55 8.37 7.60 1irzA13 LEU 19 HA -0.30 0.06 0.50 -0.75 4.35 3.86 1irzA13 LEU 19 HB2 -0.13 0.11 0.19 -0.04 1.64 1.77 1irzA13 LEU 19 HB3 -0.10 -0.03 -0.04 -0.04 1.64 1.43 1irzA13 LEU 19 HG -0.95 0.04 0.02 -0.04 1.64 0.71 1irzA13 LEU 19 HD13 0.16 -0.02 -0.07 -0.04 0.93 0.97 1irzA13 LEU 19 HD23 -0.08 -0.01 0.01 -0.04 0.89 0.76 1irzA13 ALA 20 H -0.08 0.40 -0.22 -0.55 8.40 7.95 1irzA13 ALA 20 HA -0.06 0.04 0.48 -0.75 4.34 4.04 1irzA13 ALA 20 HB3 -0.04 0.07 0.09 -0.04 1.41 1.49 1irzA13 ALA 21 H -0.12 0.25 -0.52 -0.55 8.40 7.46 1irzA13 ALA 21 HA 0.00 0.10 0.47 -0.75 4.34 4.16 1irzA13 ALA 21 HB3 -0.08 0.09 0.03 -0.04 1.41 1.41 1irzA13 VAL 22 H -0.40 0.44 -0.24 -0.55 8.24 7.49 1irzA13 VAL 22 HA -0.22 0.05 0.28 -0.75 4.13 3.48 1irzA13 VAL 22 HB -0.33 0.03 0.10 -0.04 2.12 1.89 1irzA13 VAL 22 HG13 -0.14 -0.02 -0.08 -0.04 0.97 0.69 1irzA13 VAL 22 HG23 -1.20 -0.03 0.03 -0.04 0.95 -0.29 1irzA13 ASP 23 H -0.14 0.52 -0.21 -0.55 8.40 8.02 1irzA13 ASP 23 HA -0.04 -0.07 0.42 -0.75 4.63 4.18 1irzA13 ASP 23 HB2 -0.07 0.14 0.15 -0.04 2.71 2.90 1irzA13 ASP 23 HB3 -0.03 0.06 0.07 -0.04 2.70 2.76 1irzA13 HIS 24 H 0.04 0.43 -0.37 -0.55 8.41 7.96 1irzA13 HIS 24 HA -0.04 -0.00 0.38 -0.75 4.63 4.21 1irzA13 HIS 24 HB2 -0.05 0.13 0.17 -0.04 3.26 3.48 1irzA13 HIS 24 HB3 -0.05 0.06 0.06 -0.04 3.20 3.23 1irzA13 HIS 24 HD2 -0.02 0.00 0.14 -0.04 6.97 7.04 1irzA13 HIS 24 HE1 -0.01 -0.03 -0.00 -0.04 7.75 7.66 1irzA13 LEU 25 H -0.03 0.25 -0.74 -0.55 8.37 7.30 1irzA13 LEU 25 HA -0.13 0.13 0.79 -0.75 4.35 4.39 1irzA13 LEU 25 HB2 -0.07 -0.01 -0.07 -0.04 1.64 1.45 1irzA13 LEU 25 HB3 -0.07 -0.07 0.05 -0.04 1.64 1.51 1irzA13 LEU 25 HG -0.09 0.03 -0.15 -0.04 1.64 1.39 1irzA13 LEU 25 HD13 -0.06 -0.08 -0.13 -0.04 0.93 0.61 1irzA13 LEU 25 HD23 -0.15 -0.03 -0.09 -0.04 0.89 0.59 1irzA13 GLY 26 H -0.03 0.27 -0.27 -0.55 8.43 7.86 1irzA13 GLY 26 HA2 -0.01 -0.03 0.45 -0.51 4.01 3.90 1irzA13 GLY 26 HA3 -0.01 0.05 0.53 -0.51 4.01 4.07 1irzA13 VAL 27 H -0.02 0.15 0.08 -0.55 8.24 7.90 1irzA13 VAL 27 HA -0.02 0.08 0.31 -0.75 4.13 3.75 1irzA13 VAL 27 HB -0.04 -0.02 0.06 -0.04 2.12 2.08 1irzA13 VAL 27 HG13 0.02 -0.03 -0.04 -0.04 0.97 0.88 1irzA13 VAL 27 HG23 0.04 0.02 0.02 -0.04 0.95 0.99 1irzA13 GLU 28 H 0.01 -0.05 -0.70 -0.55 8.60 7.31 1irzA13 GLU 28 HA 0.04 0.07 0.40 -0.75 4.29 4.05 1irzA13 GLU 28 HB2 0.02 -0.07 0.06 -0.04 2.09 2.05 1irzA13 GLU 28 HB3 0.01 0.05 -0.05 -0.04 1.99 1.97 1irzA13 GLU 28 HG2 0.03 -0.02 0.01 -0.04 2.34 2.32 1irzA13 GLU 28 HG3 0.02 -0.01 0.00 -0.04 2.34 2.31 1irzA13 ARG 29 H 0.01 0.33 -0.05 -0.55 8.46 8.19 1irzA13 ARG 29 HA 0.02 0.16 0.82 -0.75 4.34 4.59 1irzA13 ARG 29 HB2 -0.00 0.11 0.11 -0.04 1.90 2.08 1irzA13 ARG 29 HB3 -0.00 -0.07 0.18 -0.04 1.80 1.86 1irzA13 ARG 29 HG2 0.00 -0.04 0.01 -0.04 1.67 1.60 1irzA13 ARG 29 HG3 0.01 0.09 -0.29 -0.04 1.67 1.44 1irzA13 ARG 29 HD2 0.00 -0.03 -0.08 -0.04 3.22 3.08 1irzA13 ARG 29 HD3 -0.00 0.04 -0.01 -0.04 3.22 3.21 1irzA13 ALA 30 H 0.01 0.21 -0.33 -0.55 8.40 7.74 1irzA13 ALA 30 HA -0.01 0.01 0.56 -0.75 4.34 4.15 1irzA13 ALA 30 HB3 -0.04 0.01 -0.22 -0.04 1.41 1.11 1irzA13 VAL 31 H 0.03 0.12 0.19 -0.55 8.24 8.03 1irzA13 VAL 31 HA 0.09 0.31 0.81 -0.75 4.13 4.59 1irzA13 VAL 31 HB 0.06 -0.21 0.11 -0.04 2.12 2.04 1irzA13 VAL 31 HG13 0.04 0.06 -0.10 -0.04 0.97 0.93 1irzA13 VAL 31 HG23 0.03 0.02 0.11 -0.04 0.95 1.07 1irzA13 PRO 32 HA 0.27 0.15 0.37 -0.51 4.44 4.73 1irzA13 PRO 32 HB2 0.12 0.05 -0.10 -0.04 2.28 2.31 1irzA13 PRO 32 HB3 0.19 0.14 -0.17 -0.04 2.02 2.15 1irzA13 PRO 32 HG2 0.09 0.01 0.07 -0.04 2.03 2.16 1irzA13 PRO 32 HG3 0.12 0.13 0.07 -0.04 2.03 2.30 1irzA13 PRO 32 HD2 0.08 0.06 0.23 -0.04 3.68 4.01 1irzA13 PRO 32 HD3 0.12 0.32 0.21 -0.04 3.65 4.27 1irzA13 LYS 33 H 0.08 0.18 -0.10 -0.55 8.42 8.02 1irzA13 LYS 33 HA 0.05 0.07 0.48 -0.75 4.32 4.17 1irzA13 LYS 33 HB2 0.04 0.03 0.09 -0.04 1.87 1.99 1irzA13 LYS 33 HB3 0.04 -0.02 0.12 -0.04 1.79 1.89 1irzA13 LYS 33 HG2 0.03 -0.01 -0.07 -0.04 1.46 1.37 1irzA13 LYS 33 HG3 0.03 0.03 -0.02 -0.04 1.46 1.46 1irzA13 LYS 33 HD2 0.03 -0.07 -0.07 -0.04 1.69 1.53 1irzA13 LYS 33 HD3 0.02 0.01 -0.43 -0.04 1.68 1.24 1irzA13 LYS 33 HE2 0.02 0.03 -0.04 -0.04 2.99 2.96 1irzA13 LYS 33 HE3 0.02 0.00 -0.05 -0.04 2.99 2.92 1irzA13 LYS 34 H 0.05 0.09 -0.16 -0.55 8.42 7.84 1irzA13 LYS 34 HA 0.03 0.11 0.46 -0.75 4.32 4.16 1irzA13 LYS 34 HB2 0.02 0.00 0.11 -0.04 1.87 1.97 1irzA13 LYS 34 HB3 0.01 0.07 0.01 -0.04 1.79 1.84 1irzA13 LYS 34 HG2 0.01 0.03 0.02 -0.04 1.46 1.48 1irzA13 LYS 34 HG3 0.02 -0.09 0.04 -0.04 1.46 1.39 1irzA13 LYS 34 HD2 0.00 0.06 0.06 -0.04 1.69 1.77 1irzA13 LYS 34 HD3 -0.00 0.03 0.02 -0.04 1.68 1.69 1irzA13 LYS 34 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 1irzA13 LYS 34 HE3 0.00 0.05 0.03 -0.04 2.99 3.03 1irzA13 ILE 35 H 0.08 0.37 -0.25 -0.55 8.25 7.90 1irzA13 ILE 35 HA 0.05 0.06 0.37 -0.75 4.18 3.90 1irzA13 ILE 35 HB 0.23 0.03 0.07 -0.04 1.89 2.18 1irzA13 ILE 35 HG12 -0.02 -0.01 -0.12 -0.04 1.49 1.30 1irzA13 ILE 35 HG13 0.03 0.22 -0.03 -0.04 1.21 1.39 1irzA13 ILE 35 HG23 0.21 -0.01 -0.14 -0.04 0.93 0.94 1irzA13 ILE 35 HD13 -0.29 -0.04 -0.32 -0.04 0.88 0.19 1irzA13 LEU 36 H 0.09 0.23 -0.79 -0.55 8.37 7.35 1irzA13 LEU 36 HA 0.08 -0.02 0.29 -0.75 4.35 3.95 1irzA13 LEU 36 HB2 0.06 0.01 0.15 -0.04 1.64 1.81 1irzA13 LEU 36 HB3 0.04 0.31 0.17 -0.04 1.64 2.13 1irzA13 LEU 36 HG 0.02 0.03 -0.29 -0.04 1.64 1.35 1irzA13 LEU 36 HD13 0.00 -0.07 -0.27 -0.04 0.93 0.55 1irzA13 LEU 36 HD23 0.01 -0.07 0.01 -0.04 0.89 0.81 1irzA13 ASP 37 H 0.04 0.36 -0.42 -0.55 8.40 7.83 1irzA13 ASP 37 HA 0.02 0.02 0.48 -0.75 4.63 4.39 1irzA13 ASP 37 HB2 0.02 0.17 0.12 -0.04 2.71 2.98 1irzA13 ASP 37 HB3 0.02 -0.02 0.03 -0.04 2.70 2.68 1irzA13 LEU 38 H 0.04 0.18 -0.24 -0.55 8.37 7.81 1irzA13 LEU 38 HA 0.03 0.01 0.32 -0.75 4.35 3.96 1irzA13 LEU 38 HB2 0.06 0.08 0.21 -0.04 1.64 1.94 1irzA13 LEU 38 HB3 0.04 -0.03 -0.03 -0.04 1.64 1.57 1irzA13 LEU 38 HG 0.02 -0.01 -0.01 -0.04 1.64 1.60 1irzA13 LEU 38 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1irzA13 LEU 38 HD23 0.04 0.00 -0.01 -0.04 0.89 0.89 1irzA13 MET 39 H 0.06 0.42 -0.46 -0.55 8.47 7.94 1irzA13 MET 39 HA 0.05 0.01 0.39 -0.75 4.52 4.22 1irzA13 MET 39 HB2 0.04 0.22 0.14 -0.04 2.15 2.50 1irzA13 MET 39 HB3 -0.01 -0.15 -0.02 -0.04 2.03 1.82 1irzA13 MET 39 HG2 0.18 0.03 -0.12 -0.04 2.63 2.68 1irzA13 MET 39 HG3 0.06 -0.04 -0.06 -0.04 2.56 2.48 1irzA13 MET 39 HE3 0.04 0.04 -0.02 -0.04 2.10 2.12 1irzA13 ASN 40 H 0.02 0.32 -0.12 -0.55 8.53 8.20 1irzA13 ASN 40 HA 0.00 -0.03 0.31 -0.75 4.76 4.30 1irzA13 ASN 40 HB2 0.01 0.14 -0.22 -0.04 2.88 2.77 1irzA13 ASN 40 HB3 0.01 0.10 0.05 -0.04 2.79 2.91 1irzA13 ASN 40 HD21 0.00 0.01 0.05 -0.04 7.03 7.05 1irzA13 ASN 40 HD22 0.00 -0.07 0.04 -0.04 7.74 7.68 1irzA13 VAL 41 H -0.01 0.01 -0.47 -0.55 8.24 7.22 1irzA13 VAL 41 HA -0.02 0.14 0.76 -0.75 4.13 4.26 1irzA13 VAL 41 HB -0.07 -0.06 -0.03 -0.04 2.12 1.92 1irzA13 VAL 41 HG13 -0.06 -0.06 0.02 -0.04 0.97 0.83 1irzA13 VAL 41 HG23 -0.03 0.09 -0.11 -0.04 0.95 0.86 1irzA13 ASP 42 H -0.03 0.13 0.17 -0.55 8.40 8.12 1irzA13 ASP 42 HA -0.03 0.13 0.63 -0.75 4.63 4.61 1irzA13 ASP 42 HB2 -0.02 -0.01 0.07 -0.04 2.71 2.71 1irzA13 ASP 42 HB3 -0.02 0.07 0.09 -0.04 2.70 2.80 1irzA13 LYS 43 H -0.03 0.19 0.13 -0.55 8.42 8.16 1irzA13 LYS 43 HA -0.04 0.00 0.33 -0.75 4.32 3.86 1irzA13 LYS 43 HB2 -0.04 -0.06 -0.40 -0.04 1.87 1.33 1irzA13 LYS 43 HB3 -0.06 0.07 0.25 -0.04 1.79 2.01 1irzA13 LYS 43 HG2 -0.04 -0.08 0.12 -0.04 1.46 1.41 1irzA13 LYS 43 HG3 -0.04 0.00 0.18 -0.04 1.46 1.56 1irzA13 LYS 43 HD2 -0.03 0.00 -0.01 -0.04 1.69 1.62 1irzA13 LYS 43 HD3 -0.03 0.00 0.04 -0.04 1.68 1.66 1irzA13 LYS 43 HE2 -0.03 -0.00 0.06 -0.04 2.99 2.98 1irzA13 LYS 43 HE3 -0.02 -0.03 0.05 -0.04 2.99 2.94 1irzA13 LEU 44 H -0.06 0.17 -0.76 -0.55 8.37 7.18 1irzA13 LEU 44 HA -0.12 0.14 0.78 -0.75 4.35 4.39 1irzA13 LEU 44 HB2 -0.08 0.13 -0.06 -0.04 1.64 1.59 1irzA13 LEU 44 HB3 -0.11 0.01 -0.05 -0.04 1.64 1.45 1irzA13 LEU 44 HG -0.15 0.02 -0.25 -0.04 1.64 1.22 1irzA13 LEU 44 HD13 -0.21 -0.02 -0.08 -0.04 0.93 0.58 1irzA13 LEU 44 HD23 -0.33 0.03 -0.08 -0.04 0.89 0.48 1irzA13 THR 45 H -0.07 0.17 0.14 -0.55 8.28 7.97 1irzA13 THR 45 HA -0.02 0.26 0.73 -0.75 4.39 4.61 1irzA13 THR 45 HB -0.01 -0.07 0.17 -0.04 4.32 4.38 1irzA13 THR 45 HG23 -0.02 0.04 -0.12 -0.04 1.22 1.08 1irzA13 ARG 46 H 0.00 0.22 0.17 -0.55 8.46 8.30 1irzA13 ARG 46 HA 0.03 0.21 0.49 -0.75 4.34 4.31 1irzA13 ARG 46 HB2 0.04 -0.02 -0.02 -0.04 1.90 1.85 1irzA13 ARG 46 HB3 0.03 0.10 0.12 -0.04 1.80 2.01 1irzA13 ARG 46 HG2 0.02 0.00 0.10 -0.04 1.67 1.75 1irzA13 ARG 46 HG3 0.02 0.01 -0.19 -0.04 1.67 1.47 1irzA13 ARG 46 HD2 0.03 -0.00 -0.07 -0.04 3.22 3.14 1irzA13 ARG 46 HD3 0.03 0.02 0.01 -0.04 3.22 3.24 1irzA13 GLU 47 H 0.01 0.06 -0.20 -0.55 8.60 7.92 1irzA13 GLU 47 HA 0.03 0.14 0.49 -0.75 4.29 4.21 1irzA13 GLU 47 HB2 0.01 -0.02 0.06 -0.04 2.09 2.10 1irzA13 GLU 47 HB3 0.02 0.08 -0.00 -0.04 1.99 2.05 1irzA13 GLU 47 HG2 0.02 0.01 -0.04 -0.04 2.34 2.29 1irzA13 GLU 47 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 1irzA13 ASN 48 H -0.01 0.08 -0.26 -0.55 8.53 7.79 1irzA13 ASN 48 HA 0.02 0.10 0.44 -0.75 4.76 4.57 1irzA13 ASN 48 HB2 -0.10 0.03 0.15 -0.04 2.88 2.92 1irzA13 ASN 48 HB3 -0.17 0.13 0.03 -0.04 2.79 2.73 1irzA13 ASN 48 HD21 -0.10 -0.04 0.17 -0.04 7.03 7.02 1irzA13 ASN 48 HD22 -0.06 0.05 0.08 -0.04 7.74 7.77 1irzA13 VAL 49 H 0.01 0.21 -0.32 -0.55 8.24 7.60 1irzA13 VAL 49 HA 0.27 0.13 0.57 -0.75 4.13 4.35 1irzA13 VAL 49 HB 0.08 0.05 0.05 -0.04 2.12 2.26 1irzA13 VAL 49 HG13 -0.01 -0.00 -0.07 -0.04 0.97 0.84 1irzA13 VAL 49 HG23 -0.07 0.02 -0.07 -0.04 0.95 0.79 1irzA13 ALA 50 H 0.08 0.24 -0.37 -0.55 8.40 7.80 1irzA13 ALA 50 HA 0.11 0.04 0.46 -0.75 4.34 4.20 1irzA13 ALA 50 HB3 0.06 0.07 0.12 -0.04 1.41 1.63 1irzA13 SER 51 H 0.10 0.37 -0.39 -0.55 8.46 8.00 1irzA13 SER 51 HA 0.06 0.06 0.49 -0.75 4.49 4.35 1irzA13 SER 51 HB2 0.13 0.11 0.16 -0.04 3.95 4.31 1irzA13 SER 51 HB3 0.08 -0.02 0.03 -0.04 3.93 3.97 1irzA13 HIS 52 H 0.26 0.34 -0.11 -0.55 8.41 8.35 1irzA13 HIS 52 HA 0.01 0.03 0.39 -0.75 4.63 4.30 1irzA13 HIS 52 HB2 0.19 0.06 0.15 -0.04 3.26 3.62 1irzA13 HIS 52 HB3 -0.09 0.08 0.06 -0.04 3.20 3.21 1irzA13 HIS 52 HD2 -0.29 0.00 0.02 -0.04 6.97 6.66 1irzA13 HIS 52 HE1 -0.24 0.00 -0.04 -0.04 7.75 7.43 1irzA13 LEU 53 H 0.14 0.28 -0.58 -0.55 8.37 7.65 1irzA13 LEU 53 HA 0.14 0.06 0.50 -0.75 4.35 4.30 1irzA13 LEU 53 HB2 0.19 0.03 0.07 -0.04 1.64 1.89 1irzA13 LEU 53 HB3 0.13 0.08 0.10 -0.04 1.64 1.90 1irzA13 LEU 53 HG 0.17 -0.06 0.07 -0.04 1.64 1.77 1irzA13 LEU 53 HD13 0.22 0.01 0.02 -0.04 0.93 1.14 1irzA13 LEU 53 HD23 0.13 0.00 0.01 -0.04 0.89 0.99 1irzA13 GLN 54 H 0.07 0.33 -0.34 -0.55 8.47 7.98 1irzA13 GLN 54 HA 0.05 0.03 0.51 -0.75 4.36 4.20 1irzA13 GLN 54 HB2 0.04 0.15 0.31 -0.04 2.15 2.61 1irzA13 GLN 54 HB3 0.02 -0.06 0.02 -0.04 2.02 1.96 1irzA13 GLN 54 HG2 0.05 -0.03 0.06 -0.04 2.40 2.44 1irzA13 GLN 54 HG3 0.05 0.01 0.02 -0.04 2.39 2.42 1irzA13 GLN 54 HE21 0.02 -0.03 0.06 -0.04 6.97 6.98 1irzA13 GLN 54 HE22 0.01 -0.00 0.00 -0.04 7.69 7.66 1irzA13 LYS 55 H -0.01 0.47 -0.13 -0.55 8.42 8.19 1irzA13 LYS 55 HA -0.01 0.01 0.36 -0.75 4.32 3.93 1irzA13 LYS 55 HB2 -0.17 0.16 0.13 -0.04 1.87 1.95 1irzA13 LYS 55 HB3 -0.08 -0.01 -0.02 -0.04 1.79 1.64 1irzA13 LYS 55 HG2 -0.03 0.02 0.03 -0.04 1.46 1.45 1irzA13 LYS 55 HG3 -0.07 -0.01 0.02 -0.04 1.46 1.36 1irzA13 LYS 55 HD2 -0.03 -0.00 0.05 -0.04 1.69 1.68 1irzA13 LYS 55 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.63 1irzA13 LYS 55 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.93 1irzA13 LYS 55 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 1irzA13 PHE 56 H 0.11 0.25 -0.58 -0.55 8.34 7.57 1irzA13 PHE 56 HA -0.05 0.04 0.44 -0.75 4.62 4.29 1irzA13 PHE 56 HB2 -0.04 0.02 0.10 -0.04 3.15 3.18 1irzA13 PHE 56 HB3 -0.00 0.15 0.10 -0.04 3.06 3.27 1irzA13 PHE 56 HD2 -0.00 0.01 -0.02 -0.04 7.28 7.23 1irzA13 PHE 56 HE2 0.00 0.00 -0.05 -0.04 7.38 7.30 1irzA13 PHE 56 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.23 1irzA13 ARG 57 H 0.07 0.40 -0.09 -0.55 8.46 8.29 1irzA13 ARG 57 HA -0.15 0.04 0.34 -0.75 4.34 3.81 1irzA13 ARG 57 HB2 0.02 0.07 0.23 -0.04 1.90 2.18 1irzA13 ARG 57 HB3 -0.02 0.01 0.02 -0.04 1.80 1.77 1irzA13 ARG 57 HG2 -0.02 -0.02 -0.00 -0.04 1.67 1.59 1irzA13 ARG 57 HG3 -0.05 0.01 0.06 -0.04 1.67 1.65 1irzA13 ARG 57 HD2 0.02 0.00 0.01 -0.04 3.22 3.21 1irzA13 ARG 57 HD3 0.05 0.05 0.04 -0.04 3.22 3.31 1irzA13 VAL 58 H -0.03 0.46 -0.44 -0.55 8.24 7.67 1irzA13 VAL 58 HA -0.05 0.01 0.45 -0.75 4.13 3.78 1irzA13 VAL 58 HB -0.02 0.21 0.17 -0.04 2.12 2.44 1irzA13 VAL 58 HG13 -0.02 -0.02 -0.09 -0.04 0.97 0.79 1irzA13 VAL 58 HG23 -0.01 -0.03 -0.00 -0.04 0.95 0.86 1irzA13 ALA 59 H -0.09 0.38 -0.21 -0.55 8.40 7.93 1irzA13 ALA 59 HA -0.07 0.00 0.52 -0.75 4.34 4.04 1irzA13 ALA 59 HB3 -0.03 -0.02 0.15 -0.04 1.41 1.47 1irzA13 LEU 60 H -0.25 0.30 -0.66 -0.55 8.37 7.22 1irzA13 LEU 60 HA -0.24 0.12 0.67 -0.75 4.35 4.15 1irzA13 LEU 60 HB2 -0.35 0.02 0.06 -0.04 1.64 1.33 1irzA13 LEU 60 HB3 -0.21 -0.05 0.01 -0.04 1.64 1.35 1irzA13 LEU 60 HG -0.95 -0.00 -0.21 -0.04 1.64 0.43 1irzA13 LEU 60 HD13 -0.61 -0.03 -0.14 -0.04 0.93 0.10 1irzA13 LEU 60 HD23 -0.18 -0.01 -0.01 -0.04 0.89 0.65 1irzA13 LYS 61 H -0.11 0.26 -0.33 -0.55 8.42 7.69 1irzA13 LYS 61 HA -0.06 -0.01 0.36 -0.75 4.32 3.86 1irzA13 LYS 61 HB2 -0.05 0.04 0.21 -0.04 1.87 2.03 1irzA13 LYS 61 HB3 -0.05 -0.06 0.14 -0.04 1.79 1.78 1irzA13 LYS 61 HG2 -0.03 -0.01 -0.03 -0.04 1.46 1.35 1irzA13 LYS 61 HG3 -0.03 -0.04 0.03 -0.04 1.46 1.38 1irzA13 LYS 61 HD2 -0.03 0.00 -0.05 -0.04 1.69 1.57 1irzA13 LYS 61 HD3 -0.02 -0.05 -0.11 -0.04 1.68 1.46 1irzA13 LYS 61 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 1irzA13 LYS 61 HE3 -0.02 0.02 0.01 -0.04 2.99 2.96 1irzA13 LYS 62 H -0.06 0.12 -0.27 -0.55 8.42 7.67 1irzA13 LYS 62 HA -0.03 -0.04 0.35 -0.75 4.32 3.85 1irzA13 LYS 62 HB2 -0.04 0.05 0.15 -0.04 1.87 1.99 1irzA13 LYS 62 HB3 -0.03 -0.05 0.05 -0.04 1.79 1.72 1irzA13 LYS 62 HG2 -0.02 -0.03 0.02 -0.04 1.46 1.39 1irzA13 LYS 62 HG3 -0.03 -0.05 0.03 -0.04 1.46 1.37 1irzA13 LYS 62 HD2 -0.05 0.13 0.01 -0.04 1.69 1.74 1irzA13 LYS 62 HD3 -0.03 -0.03 0.04 -0.04 1.68 1.62 1irzA13 LYS 62 HE2 -0.03 0.01 0.03 -0.04 2.99 2.96 1irzA13 LYS 62 HE3 -0.03 0.02 0.04 -0.04 2.99 2.98 1irzA13 VAL 63 H -0.03 0.31 0.34 -0.55 8.24 8.31 1irzA13 VAL 63 HA -0.03 0.02 0.74 -0.75 4.13 4.10 1irzA13 VAL 63 HB -0.06 0.20 -0.16 -0.04 2.12 2.06 1irzA13 VAL 63 HG13 -0.04 0.01 0.15 -0.04 0.97 1.06 1irzA13 VAL 63 HG23 -0.03 -0.05 -0.05 -0.04 0.95 0.78 1irzA13 SER 64 H -0.02 0.15 0.01 -0.55 8.46 8.06 1irzA13 SER 64 HA -0.01 0.01 0.20 -0.75 4.49 3.94 1irzA13 SER 64 HB2 -0.01 -0.03 0.07 -0.04 3.95 3.94 1irzA13 SER 64 HB3 -0.01 -0.03 -0.11 -0.04 3.93 3.74