============================================================================= 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 0.945 4.150 -0.042 -99.200 -91.000 TRP6 10 1.020 1.740 1.891 -0.157 -99.200 -91.000 HIS 12 0.900 8.661 6.129 -9.511 -99.200 -91.000 HIS 15 0.900 3.556 1.952 -7.981 -99.200 -91.000 PHE 18 1.000 0.511 -1.768 -2.297 -99.200 -91.000 HIS 24 0.900 2.911 -13.910 -5.216 -99.200 -91.000 HIS 52 0.900 -3.405 4.586 -1.958 -99.200 -91.000 PHE 56 1.000 -8.947 3.249 -7.084 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1irzA8 THR 1 HA -0.00 -0.05 0.15 -0.75 4.39 3.74 1irzA8 THR 1 HB -0.00 0.11 -0.05 -0.04 4.32 4.34 1irzA8 THR 1 HG23 -0.00 -0.02 0.04 -0.04 1.22 1.20 1irzA8 ALA 2 H 0.00 0.17 0.07 -0.55 8.40 8.09 1irzA8 ALA 2 HA 0.00 -0.04 0.34 -0.75 4.34 3.89 1irzA8 ALA 2 HB3 0.00 0.02 -0.13 -0.04 1.41 1.27 1irzA8 GLN 3 H 0.00 0.09 0.17 -0.55 8.47 8.18 1irzA8 GLN 3 HA -0.00 0.12 0.87 -0.75 4.36 4.59 1irzA8 GLN 3 HB2 0.00 -0.08 0.09 -0.04 2.15 2.13 1irzA8 GLN 3 HB3 0.00 0.10 0.09 -0.04 2.02 2.17 1irzA8 GLN 3 HG2 -0.00 -0.03 0.10 -0.04 2.40 2.43 1irzA8 GLN 3 HG3 0.00 -0.03 0.01 -0.04 2.39 2.33 1irzA8 GLN 3 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.88 1irzA8 GLN 3 HE22 0.00 -0.05 -0.03 -0.04 7.69 7.56 1irzA8 LYS 4 H -0.00 0.07 0.11 -0.55 8.42 8.04 1irzA8 LYS 4 HA -0.00 0.08 0.29 -0.75 4.32 3.94 1irzA8 LYS 4 HB2 -0.00 -0.04 0.03 -0.04 1.87 1.82 1irzA8 LYS 4 HB3 -0.01 -0.06 0.06 -0.04 1.79 1.74 1irzA8 LYS 4 HG2 -0.00 0.05 0.06 -0.04 1.46 1.53 1irzA8 LYS 4 HG3 -0.00 -0.01 0.03 -0.04 1.46 1.44 1irzA8 LYS 4 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 1irzA8 LYS 4 HD3 -0.01 -0.05 0.07 -0.04 1.68 1.65 1irzA8 LYS 4 HE2 -0.00 0.05 -0.08 -0.04 2.99 2.91 1irzA8 LYS 4 HE3 -0.00 0.05 -0.03 -0.04 2.99 2.96 1irzA8 LYS 5 H -0.01 0.10 0.08 -0.55 8.42 8.04 1irzA8 LYS 5 HA -0.01 0.24 0.91 -0.75 4.32 4.71 1irzA8 LYS 5 HB2 -0.01 0.04 0.04 -0.04 1.87 1.90 1irzA8 LYS 5 HB3 -0.01 -0.05 0.19 -0.04 1.79 1.88 1irzA8 LYS 5 HG2 -0.02 -0.07 -0.16 -0.04 1.46 1.17 1irzA8 LYS 5 HG3 -0.02 0.08 -0.06 -0.04 1.46 1.42 1irzA8 LYS 5 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 1irzA8 LYS 5 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 1irzA8 LYS 5 HE2 -0.01 0.04 0.02 -0.04 2.99 3.00 1irzA8 LYS 5 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1irzA8 PRO 6 HA -0.01 0.07 0.44 -0.51 4.44 4.42 1irzA8 PRO 6 HB2 -0.01 0.04 -0.09 -0.04 2.28 2.18 1irzA8 PRO 6 HB3 -0.01 0.03 0.01 -0.04 2.02 2.01 1irzA8 PRO 6 HG2 -0.00 -0.04 -0.02 -0.04 2.03 1.93 1irzA8 PRO 6 HG3 -0.00 0.05 -0.02 -0.04 2.03 2.02 1irzA8 PRO 6 HD2 -0.01 0.06 0.20 -0.04 3.68 3.90 1irzA8 PRO 6 HD3 -0.00 0.45 -0.10 -0.04 3.65 3.96 1irzA8 ARG 7 H -0.02 0.11 0.11 -0.55 8.46 8.11 1irzA8 ARG 7 HA -0.05 0.05 0.31 -0.75 4.34 3.90 1irzA8 ARG 7 HB2 -0.02 -0.02 0.18 -0.04 1.90 1.99 1irzA8 ARG 7 HB3 -0.05 -0.02 0.02 -0.04 1.80 1.72 1irzA8 ARG 7 HG2 -0.03 0.01 0.09 -0.04 1.67 1.70 1irzA8 ARG 7 HG3 -0.03 0.01 0.04 -0.04 1.67 1.66 1irzA8 ARG 7 HD2 -0.05 0.03 0.00 -0.04 3.22 3.16 1irzA8 ARG 7 HD3 -0.04 0.01 -0.00 -0.04 3.22 3.15 1irzA8 VAL 8 H -0.07 0.17 0.18 -0.55 8.24 7.97 1irzA8 VAL 8 HA -0.06 -0.01 0.65 -0.75 4.13 3.95 1irzA8 VAL 8 HB -0.08 0.06 0.20 -0.04 2.12 2.27 1irzA8 VAL 8 HG13 -0.12 -0.04 -0.04 -0.04 0.97 0.73 1irzA8 VAL 8 HG23 -0.02 0.01 0.03 -0.04 0.95 0.93 1irzA8 LEU 9 H -0.11 0.24 0.09 -0.55 8.37 8.05 1irzA8 LEU 9 HA -0.49 0.20 0.77 -0.75 4.35 4.07 1irzA8 LEU 9 HB2 -0.14 0.01 -0.06 -0.04 1.64 1.41 1irzA8 LEU 9 HB3 -0.09 -0.01 0.03 -0.04 1.64 1.53 1irzA8 LEU 9 HG -0.56 0.01 -0.01 -0.04 1.64 1.04 1irzA8 LEU 9 HD13 -0.16 -0.00 -0.01 -0.04 0.93 0.71 1irzA8 LEU 9 HD23 0.08 0.00 -0.05 -0.04 0.89 0.88 1irzA8 TRP 10 H -0.02 0.02 -0.03 -0.55 7.97 7.40 1irzA8 TRP 10 HA -0.12 0.08 0.38 -0.75 4.62 4.21 1irzA8 TRP 10 HB2 -0.08 -0.04 -0.07 -0.04 3.23 3.01 1irzA8 TRP 10 HB3 -0.18 0.01 0.09 -0.04 3.23 3.12 1irzA8 TRP 10 HD1 0.00 -0.06 -0.12 -0.04 7.22 7.00 1irzA8 TRP 10 HE1 -0.16 -0.04 0.02 -0.04 10.20 9.98 1irzA8 TRP 10 HE3 -0.21 -0.14 -0.11 -0.04 7.59 7.10 1irzA8 TRP 10 HZ2 -0.45 -0.11 0.02 -0.04 7.44 6.87 1irzA8 TRP 10 HZ3 -0.25 0.05 -0.04 -0.04 7.13 6.86 1irzA8 TRP 10 HH2 -0.79 -0.03 -0.03 -0.04 7.19 6.30 1irzA8 THR 11 H 0.13 0.06 0.05 -0.55 8.28 7.97 1irzA8 THR 11 HA 0.13 0.33 0.85 -0.75 4.39 4.94 1irzA8 THR 11 HB 0.10 -0.02 0.18 -0.04 4.32 4.54 1irzA8 THR 11 HG23 0.05 0.04 -0.04 -0.04 1.22 1.22 1irzA8 HIS 12 H 0.23 0.24 0.15 -0.55 8.41 8.48 1irzA8 HIS 12 HA 0.14 0.11 0.32 -0.75 4.63 4.45 1irzA8 HIS 12 HB2 0.05 -0.01 0.16 -0.04 3.26 3.43 1irzA8 HIS 12 HB3 0.06 0.06 -0.04 -0.04 3.20 3.23 1irzA8 HIS 12 HD2 0.05 -0.01 0.01 -0.04 6.97 6.98 1irzA8 HIS 12 HE1 0.04 0.03 0.00 -0.04 7.75 7.78 1irzA8 GLU 13 H 0.15 -0.01 -0.53 -0.55 8.60 7.66 1irzA8 GLU 13 HA 0.09 0.16 0.52 -0.75 4.29 4.31 1irzA8 GLU 13 HB2 0.07 0.03 0.07 -0.04 2.09 2.23 1irzA8 GLU 13 HB3 0.07 -0.07 0.08 -0.04 1.99 2.02 1irzA8 GLU 13 HG2 0.05 -0.01 -0.07 -0.04 2.34 2.27 1irzA8 GLU 13 HG3 0.05 0.04 0.03 -0.04 2.34 2.42 1irzA8 LEU 14 H 0.12 0.01 -0.04 -0.55 8.37 7.92 1irzA8 LEU 14 HA 0.16 0.09 0.37 -0.75 4.35 4.21 1irzA8 LEU 14 HB2 0.18 -0.31 0.04 -0.04 1.64 1.51 1irzA8 LEU 14 HB3 0.40 0.11 -0.07 -0.04 1.64 2.03 1irzA8 LEU 14 HG -0.04 -0.06 -0.05 -0.04 1.64 1.45 1irzA8 LEU 14 HD13 -0.55 -0.01 -0.36 -0.04 0.93 -0.03 1irzA8 LEU 14 HD23 0.00 0.01 0.00 -0.04 0.89 0.87 1irzA8 HIS 15 H 0.25 0.35 -0.77 -0.55 8.41 7.69 1irzA8 HIS 15 HA 0.14 0.07 0.41 -0.75 4.63 4.50 1irzA8 HIS 15 HB2 0.01 0.04 -0.15 -0.04 3.26 3.13 1irzA8 HIS 15 HB3 -0.10 0.12 -0.04 -0.04 3.20 3.13 1irzA8 HIS 15 HD2 0.02 -0.02 -0.01 -0.04 6.97 6.92 1irzA8 HIS 15 HE1 -0.08 0.02 -0.03 -0.04 7.75 7.61 1irzA8 ASN 16 H 0.09 0.44 -0.22 -0.55 8.53 8.30 1irzA8 ASN 16 HA -0.11 0.08 0.54 -0.75 4.76 4.51 1irzA8 ASN 16 HB2 0.03 0.14 0.25 -0.04 2.88 3.25 1irzA8 ASN 16 HB3 -0.01 -0.01 0.04 -0.04 2.79 2.76 1irzA8 ASN 16 HD21 -0.01 -0.01 0.03 -0.04 7.03 7.00 1irzA8 ASN 16 HD22 -0.01 -0.01 0.02 -0.04 7.74 7.70 1irzA8 LYS 17 H 0.10 0.31 -0.07 -0.55 8.42 8.21 1irzA8 LYS 17 HA 0.03 0.12 0.54 -0.75 4.32 4.26 1irzA8 LYS 17 HB2 0.15 0.01 0.04 -0.04 1.87 2.03 1irzA8 LYS 17 HB3 0.08 0.10 0.05 -0.04 1.79 1.98 1irzA8 LYS 17 HG2 0.04 0.02 -0.01 -0.04 1.46 1.47 1irzA8 LYS 17 HG3 0.07 0.02 0.08 -0.04 1.46 1.59 1irzA8 LYS 17 HD2 0.06 -0.05 -0.02 -0.04 1.69 1.64 1irzA8 LYS 17 HD3 0.05 0.09 0.01 -0.04 1.68 1.79 1irzA8 LYS 17 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 1irzA8 LYS 17 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.91 1irzA8 PHE 18 H 0.29 0.37 -0.25 -0.55 8.34 8.19 1irzA8 PHE 18 HA 0.10 0.06 0.46 -0.75 4.62 4.48 1irzA8 PHE 18 HB2 0.46 0.07 0.12 -0.04 3.15 3.77 1irzA8 PHE 18 HB3 0.13 0.02 0.07 -0.04 3.06 3.24 1irzA8 PHE 18 HD2 0.04 0.02 -0.10 -0.04 7.28 7.20 1irzA8 PHE 18 HE2 -0.11 -0.01 -0.07 -0.04 7.38 7.15 1irzA8 PHE 18 HZ -0.12 0.01 -0.10 -0.04 7.32 7.07 1irzA8 LEU 19 H -0.00 0.26 -0.59 -0.55 8.37 7.49 1irzA8 LEU 19 HA -0.18 0.04 0.55 -0.75 4.35 4.01 1irzA8 LEU 19 HB2 -0.26 0.18 0.28 -0.04 1.64 1.80 1irzA8 LEU 19 HB3 -0.23 -0.07 0.00 -0.04 1.64 1.30 1irzA8 LEU 19 HG -0.83 -0.01 0.06 -0.04 1.64 0.82 1irzA8 LEU 19 HD13 -1.01 -0.05 -0.05 -0.04 0.93 -0.22 1irzA8 LEU 19 HD23 -0.10 -0.03 0.03 -0.04 0.89 0.74 1irzA8 ALA 20 H -0.08 0.39 -0.20 -0.55 8.40 7.97 1irzA8 ALA 20 HA -0.07 0.06 0.52 -0.75 4.34 4.09 1irzA8 ALA 20 HB3 -0.05 0.06 0.09 -0.04 1.41 1.46 1irzA8 ALA 21 H -0.10 0.27 -0.44 -0.55 8.40 7.59 1irzA8 ALA 21 HA 0.01 0.10 0.48 -0.75 4.34 4.18 1irzA8 ALA 21 HB3 -0.09 0.07 0.05 -0.04 1.41 1.40 1irzA8 VAL 22 H -0.36 0.44 -0.25 -0.55 8.24 7.53 1irzA8 VAL 22 HA -0.24 0.04 0.30 -0.75 4.13 3.48 1irzA8 VAL 22 HB -0.28 0.03 0.11 -0.04 2.12 1.94 1irzA8 VAL 22 HG13 -0.16 -0.03 -0.11 -0.04 0.97 0.63 1irzA8 VAL 22 HG23 -1.05 -0.03 0.04 -0.04 0.95 -0.13 1irzA8 ASP 23 H -0.13 0.51 -0.24 -0.55 8.40 7.99 1irzA8 ASP 23 HA -0.05 -0.11 0.41 -0.75 4.63 4.12 1irzA8 ASP 23 HB2 -0.07 0.22 0.19 -0.04 2.71 3.00 1irzA8 ASP 23 HB3 -0.04 0.06 0.07 -0.04 2.70 2.76 1irzA8 HIS 24 H 0.04 0.41 -0.46 -0.55 8.41 7.85 1irzA8 HIS 24 HA -0.04 -0.02 0.35 -0.75 4.63 4.17 1irzA8 HIS 24 HB2 -0.05 0.15 0.18 -0.04 3.26 3.50 1irzA8 HIS 24 HB3 -0.06 0.10 0.06 -0.04 3.20 3.26 1irzA8 HIS 24 HD2 -0.03 -0.01 0.13 -0.04 6.97 7.02 1irzA8 HIS 24 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.66 1irzA8 LEU 25 H -0.05 0.26 -0.81 -0.55 8.37 7.23 1irzA8 LEU 25 HA -0.16 0.14 0.82 -0.75 4.35 4.40 1irzA8 LEU 25 HB2 -0.09 0.00 -0.03 -0.04 1.64 1.49 1irzA8 LEU 25 HB3 -0.09 -0.06 0.08 -0.04 1.64 1.52 1irzA8 LEU 25 HG -0.12 0.02 -0.25 -0.04 1.64 1.25 1irzA8 LEU 25 HD13 -0.07 -0.02 -0.11 -0.04 0.93 0.68 1irzA8 LEU 25 HD23 -0.16 -0.02 -0.08 -0.04 0.89 0.58 1irzA8 GLY 26 H -0.05 0.28 -0.18 -0.55 8.43 7.95 1irzA8 GLY 26 HA2 -0.03 -0.02 0.44 -0.51 4.01 3.89 1irzA8 GLY 26 HA3 -0.03 0.09 0.67 -0.51 4.01 4.23 1irzA8 VAL 27 H -0.04 0.16 0.09 -0.55 8.24 7.90 1irzA8 VAL 27 HA -0.05 0.07 0.28 -0.75 4.13 3.67 1irzA8 VAL 27 HB -0.05 -0.01 0.06 -0.04 2.12 2.08 1irzA8 VAL 27 HG13 -0.01 -0.00 -0.06 -0.04 0.97 0.85 1irzA8 VAL 27 HG23 -0.02 0.02 0.03 -0.04 0.95 0.93 1irzA8 GLU 28 H -0.01 -0.06 -0.68 -0.55 8.60 7.31 1irzA8 GLU 28 HA 0.02 0.13 0.56 -0.75 4.29 4.24 1irzA8 GLU 28 HB2 0.01 0.03 0.01 -0.04 2.09 2.10 1irzA8 GLU 28 HB3 0.01 -0.03 0.04 -0.04 1.99 1.96 1irzA8 GLU 28 HG2 -0.01 -0.12 0.02 -0.04 2.34 2.19 1irzA8 GLU 28 HG3 -0.01 0.10 -0.03 -0.04 2.34 2.36 1irzA8 ARG 29 H -0.01 0.21 -0.05 -0.55 8.46 8.06 1irzA8 ARG 29 HA 0.00 0.17 0.84 -0.75 4.34 4.60 1irzA8 ARG 29 HB2 -0.02 0.06 0.12 -0.04 1.90 2.02 1irzA8 ARG 29 HB3 -0.01 -0.05 0.19 -0.04 1.80 1.89 1irzA8 ARG 29 HG2 0.00 0.11 -0.10 -0.04 1.67 1.63 1irzA8 ARG 29 HG3 -0.01 -0.05 -0.07 -0.04 1.67 1.50 1irzA8 ARG 29 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.16 1irzA8 ARG 29 HD3 -0.01 -0.01 0.06 -0.04 3.22 3.22 1irzA8 ALA 30 H -0.02 0.18 -0.28 -0.55 8.40 7.74 1irzA8 ALA 30 HA -0.04 0.01 0.52 -0.75 4.34 4.08 1irzA8 ALA 30 HB3 -0.08 0.02 -0.15 -0.04 1.41 1.16 1irzA8 VAL 31 H -0.01 0.11 0.19 -0.55 8.24 7.99 1irzA8 VAL 31 HA 0.06 0.32 0.88 -0.75 4.13 4.64 1irzA8 VAL 31 HB 0.05 -0.21 0.11 -0.04 2.12 2.03 1irzA8 VAL 31 HG13 0.03 0.09 -0.10 -0.04 0.97 0.95 1irzA8 VAL 31 HG23 0.01 0.02 0.10 -0.04 0.95 1.04 1irzA8 PRO 32 HA 0.23 0.15 0.38 -0.51 4.44 4.69 1irzA8 PRO 32 HB2 0.15 0.02 -0.18 -0.04 2.28 2.23 1irzA8 PRO 32 HB3 0.21 0.19 -0.21 -0.04 2.02 2.16 1irzA8 PRO 32 HG2 0.10 0.02 0.07 -0.04 2.03 2.17 1irzA8 PRO 32 HG3 0.12 0.11 0.08 -0.04 2.03 2.30 1irzA8 PRO 32 HD2 0.07 0.08 0.23 -0.04 3.68 4.03 1irzA8 PRO 32 HD3 0.10 0.30 0.21 -0.04 3.65 4.22 1irzA8 LYS 33 H 0.07 0.17 -0.13 -0.55 8.42 7.98 1irzA8 LYS 33 HA 0.06 0.08 0.48 -0.75 4.32 4.19 1irzA8 LYS 33 HB2 0.04 0.04 0.09 -0.04 1.87 2.00 1irzA8 LYS 33 HB3 0.04 -0.02 0.12 -0.04 1.79 1.88 1irzA8 LYS 33 HG2 0.03 -0.01 -0.06 -0.04 1.46 1.38 1irzA8 LYS 33 HG3 0.03 0.03 -0.02 -0.04 1.46 1.46 1irzA8 LYS 33 HD2 0.02 -0.11 -0.11 -0.04 1.69 1.45 1irzA8 LYS 33 HD3 0.02 0.01 -0.38 -0.04 1.68 1.29 1irzA8 LYS 33 HE2 0.01 0.04 -0.04 -0.04 2.99 2.96 1irzA8 LYS 33 HE3 0.02 0.01 -0.05 -0.04 2.99 2.93 1irzA8 LYS 34 H 0.04 0.09 -0.14 -0.55 8.42 7.86 1irzA8 LYS 34 HA 0.02 0.11 0.46 -0.75 4.32 4.16 1irzA8 LYS 34 HB2 0.00 -0.03 0.13 -0.04 1.87 1.93 1irzA8 LYS 34 HB3 -0.01 0.09 -0.02 -0.04 1.79 1.81 1irzA8 LYS 34 HG2 0.00 0.01 0.03 -0.04 1.46 1.47 1irzA8 LYS 34 HG3 0.01 -0.05 0.03 -0.04 1.46 1.41 1irzA8 LYS 34 HD2 -0.02 0.06 0.04 -0.04 1.69 1.73 1irzA8 LYS 34 HD3 -0.03 0.03 0.02 -0.04 1.68 1.66 1irzA8 LYS 34 HE2 -0.02 0.01 0.01 -0.04 2.99 2.96 1irzA8 LYS 34 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.91 1irzA8 ILE 35 H 0.05 0.34 -0.27 -0.55 8.25 7.82 1irzA8 ILE 35 HA 0.03 0.08 0.39 -0.75 4.18 3.93 1irzA8 ILE 35 HB 0.16 0.01 0.08 -0.04 1.89 2.09 1irzA8 ILE 35 HG12 -0.07 0.02 -0.15 -0.04 1.49 1.25 1irzA8 ILE 35 HG13 -0.04 0.24 -0.01 -0.04 1.21 1.36 1irzA8 ILE 35 HG23 0.13 -0.01 -0.13 -0.04 0.93 0.88 1irzA8 ILE 35 HD13 -0.46 -0.05 -0.28 -0.04 0.88 0.05 1irzA8 LEU 36 H 0.10 0.24 -0.72 -0.55 8.37 7.44 1irzA8 LEU 36 HA 0.11 -0.03 0.32 -0.75 4.35 4.01 1irzA8 LEU 36 HB2 0.08 0.01 0.18 -0.04 1.64 1.88 1irzA8 LEU 36 HB3 0.06 0.32 0.20 -0.04 1.64 2.18 1irzA8 LEU 36 HG 0.04 0.03 -0.27 -0.04 1.64 1.40 1irzA8 LEU 36 HD13 0.04 -0.04 -0.18 -0.04 0.93 0.71 1irzA8 LEU 36 HD23 0.03 -0.05 0.02 -0.04 0.89 0.86 1irzA8 ASP 37 H 0.05 0.34 -0.44 -0.55 8.40 7.80 1irzA8 ASP 37 HA 0.03 0.03 0.49 -0.75 4.63 4.44 1irzA8 ASP 37 HB2 0.03 0.09 0.04 -0.04 2.71 2.83 1irzA8 ASP 37 HB3 0.03 -0.03 0.06 -0.04 2.70 2.72 1irzA8 LEU 38 H 0.05 0.17 -0.24 -0.55 8.37 7.81 1irzA8 LEU 38 HA 0.05 0.02 0.34 -0.75 4.35 3.99 1irzA8 LEU 38 HB2 0.06 0.06 0.22 -0.04 1.64 1.93 1irzA8 LEU 38 HB3 0.05 -0.04 -0.00 -0.04 1.64 1.61 1irzA8 LEU 38 HG 0.05 -0.00 0.01 -0.04 1.64 1.65 1irzA8 LEU 38 HD13 -0.00 0.00 -0.09 -0.04 0.93 0.80 1irzA8 LEU 38 HD23 0.10 0.01 0.02 -0.04 0.89 0.97 1irzA8 MET 39 H 0.09 0.37 -0.46 -0.55 8.47 7.92 1irzA8 MET 39 HA 0.08 0.07 0.57 -0.75 4.52 4.48 1irzA8 MET 39 HB2 0.07 0.04 0.13 -0.04 2.15 2.36 1irzA8 MET 39 HB3 0.07 -0.09 0.02 -0.04 2.03 1.99 1irzA8 MET 39 HG2 0.20 0.25 -0.06 -0.04 2.63 2.98 1irzA8 MET 39 HG3 0.25 -0.07 -0.07 -0.04 2.56 2.62 1irzA8 MET 39 HE3 0.18 -0.01 -0.03 -0.04 2.10 2.20 1irzA8 ASN 40 H 0.04 0.48 0.07 -0.55 8.53 8.57 1irzA8 ASN 40 HA 0.02 -0.02 0.35 -0.75 4.76 4.36 1irzA8 ASN 40 HB2 0.02 0.15 -0.08 -0.04 2.88 2.93 1irzA8 ASN 40 HB3 0.02 0.18 -0.12 -0.04 2.79 2.83 1irzA8 ASN 40 HD21 0.01 0.03 0.02 -0.04 7.03 7.05 1irzA8 ASN 40 HD22 0.01 -0.08 0.04 -0.04 7.74 7.68 1irzA8 VAL 41 H 0.02 -0.06 -0.52 -0.55 8.24 7.12 1irzA8 VAL 41 HA -0.00 0.12 0.52 -0.75 4.13 4.01 1irzA8 VAL 41 HB -0.04 -0.06 -0.05 -0.04 2.12 1.93 1irzA8 VAL 41 HG13 -0.04 0.04 0.06 -0.04 0.97 0.99 1irzA8 VAL 41 HG23 0.00 -0.01 -0.10 -0.04 0.95 0.81 1irzA8 ASP 42 H -0.02 0.13 0.17 -0.55 8.40 8.13 1irzA8 ASP 42 HA -0.01 0.14 0.70 -0.75 4.63 4.70 1irzA8 ASP 42 HB2 -0.01 -0.01 0.05 -0.04 2.71 2.69 1irzA8 ASP 42 HB3 -0.01 0.07 0.09 -0.04 2.70 2.80 1irzA8 LYS 43 H -0.02 0.19 0.13 -0.55 8.42 8.16 1irzA8 LYS 43 HA -0.03 -0.01 0.31 -0.75 4.32 3.84 1irzA8 LYS 43 HB2 -0.03 -0.04 -0.50 -0.04 1.87 1.26 1irzA8 LYS 43 HB3 -0.05 0.06 0.18 -0.04 1.79 1.94 1irzA8 LYS 43 HG2 -0.04 -0.02 0.07 -0.04 1.46 1.43 1irzA8 LYS 43 HG3 -0.03 -0.04 0.11 -0.04 1.46 1.46 1irzA8 LYS 43 HD2 -0.03 0.03 -0.06 -0.04 1.69 1.59 1irzA8 LYS 43 HD3 -0.02 -0.00 0.00 -0.04 1.68 1.61 1irzA8 LYS 43 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 1irzA8 LYS 43 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 1irzA8 LEU 44 H -0.04 0.16 -0.82 -0.55 8.37 7.13 1irzA8 LEU 44 HA -0.08 0.10 0.81 -0.75 4.35 4.42 1irzA8 LEU 44 HB2 -0.05 0.07 -0.13 -0.04 1.64 1.49 1irzA8 LEU 44 HB3 -0.06 -0.01 -0.07 -0.04 1.64 1.47 1irzA8 LEU 44 HG -0.11 0.07 -0.22 -0.04 1.64 1.34 1irzA8 LEU 44 HD13 -0.15 -0.01 -0.04 -0.04 0.93 0.69 1irzA8 LEU 44 HD23 -0.24 0.02 0.02 -0.04 0.89 0.65 1irzA8 THR 45 H -0.04 0.14 0.15 -0.55 8.28 7.98 1irzA8 THR 45 HA 0.00 0.28 0.78 -0.75 4.39 4.69 1irzA8 THR 45 HB 0.01 -0.15 0.15 -0.04 4.32 4.29 1irzA8 THR 45 HG23 -0.01 0.06 -0.09 -0.04 1.22 1.15 1irzA8 ARG 46 H 0.02 0.23 0.18 -0.55 8.46 8.34 1irzA8 ARG 46 HA 0.07 0.19 0.49 -0.75 4.34 4.33 1irzA8 ARG 46 HB2 0.06 0.01 0.05 -0.04 1.90 1.97 1irzA8 ARG 46 HB3 0.04 0.09 0.14 -0.04 1.80 2.03 1irzA8 ARG 46 HG2 0.03 0.08 0.02 -0.04 1.67 1.76 1irzA8 ARG 46 HG3 0.03 -0.17 0.05 -0.04 1.67 1.55 1irzA8 ARG 46 HD2 0.04 -0.02 -0.37 -0.04 3.22 2.83 1irzA8 ARG 46 HD3 0.05 -0.05 -0.27 -0.04 3.22 2.91 1irzA8 GLU 47 H 0.03 0.07 -0.22 -0.55 8.60 7.93 1irzA8 GLU 47 HA 0.05 0.14 0.48 -0.75 4.29 4.21 1irzA8 GLU 47 HB2 0.02 -0.04 0.09 -0.04 2.09 2.12 1irzA8 GLU 47 HB3 0.02 0.08 -0.08 -0.04 1.99 1.97 1irzA8 GLU 47 HG2 0.04 0.01 0.02 -0.04 2.34 2.37 1irzA8 GLU 47 HG3 0.02 0.03 0.00 -0.04 2.34 2.35 1irzA8 ASN 48 H 0.02 0.11 -0.28 -0.55 8.53 7.83 1irzA8 ASN 48 HA 0.03 0.10 0.43 -0.75 4.76 4.56 1irzA8 ASN 48 HB2 -0.05 0.07 0.17 -0.04 2.88 3.03 1irzA8 ASN 48 HB3 -0.12 0.10 0.01 -0.04 2.79 2.73 1irzA8 ASN 48 HD21 -0.07 0.03 0.05 -0.04 7.03 7.00 1irzA8 ASN 48 HD22 -0.14 0.07 0.07 -0.04 7.74 7.70 1irzA8 VAL 49 H 0.09 0.23 -0.26 -0.55 8.24 7.74 1irzA8 VAL 49 HA 0.43 0.15 0.58 -0.75 4.13 4.54 1irzA8 VAL 49 HB 0.22 0.05 0.03 -0.04 2.12 2.37 1irzA8 VAL 49 HG13 0.41 -0.01 0.02 -0.04 0.97 1.35 1irzA8 VAL 49 HG23 0.11 0.06 -0.01 -0.04 0.95 1.07 1irzA8 ALA 50 H 0.12 0.26 -0.35 -0.55 8.40 7.88 1irzA8 ALA 50 HA 0.13 0.05 0.55 -0.75 4.34 4.31 1irzA8 ALA 50 HB3 0.08 0.05 0.12 -0.04 1.41 1.62 1irzA8 SER 51 H 0.13 0.33 -0.43 -0.55 8.46 7.94 1irzA8 SER 51 HA 0.08 0.07 0.54 -0.75 4.49 4.42 1irzA8 SER 51 HB2 0.11 0.12 0.17 -0.04 3.95 4.31 1irzA8 SER 51 HB3 0.07 -0.02 0.01 -0.04 3.93 3.95 1irzA8 HIS 52 H 0.27 0.31 -0.14 -0.55 8.41 8.30 1irzA8 HIS 52 HA 0.07 0.06 0.41 -0.75 4.63 4.42 1irzA8 HIS 52 HB2 0.29 0.03 0.11 -0.04 3.26 3.65 1irzA8 HIS 52 HB3 0.09 0.08 0.09 -0.04 3.20 3.42 1irzA8 HIS 52 HD2 0.05 -0.01 -0.01 -0.04 6.97 6.95 1irzA8 HIS 52 HE1 -0.35 0.01 -0.04 -0.04 7.75 7.32 1irzA8 LEU 53 H 0.20 0.23 -0.46 -0.55 8.37 7.79 1irzA8 LEU 53 HA 0.20 0.10 0.50 -0.75 4.35 4.40 1irzA8 LEU 53 HB2 0.16 0.05 0.10 -0.04 1.64 1.91 1irzA8 LEU 53 HB3 0.13 0.02 0.15 -0.04 1.64 1.90 1irzA8 LEU 53 HG 0.14 -0.04 -0.10 -0.04 1.64 1.59 1irzA8 LEU 53 HD13 0.13 0.03 0.02 -0.04 0.93 1.08 1irzA8 LEU 53 HD23 0.10 -0.00 0.03 -0.04 0.89 0.97 1irzA8 GLN 54 H 0.10 0.43 -0.17 -0.55 8.47 8.29 1irzA8 GLN 54 HA 0.06 0.03 0.48 -0.75 4.36 4.18 1irzA8 GLN 54 HB2 0.06 0.12 0.24 -0.04 2.15 2.53 1irzA8 GLN 54 HB3 0.04 -0.04 0.04 -0.04 2.02 2.01 1irzA8 GLN 54 HG2 0.05 -0.04 0.07 -0.04 2.40 2.44 1irzA8 GLN 54 HG3 0.06 0.12 0.12 -0.04 2.39 2.65 1irzA8 GLN 54 HE21 0.02 -0.01 0.02 -0.04 6.97 6.96 1irzA8 GLN 54 HE22 0.03 -0.00 0.03 -0.04 7.69 7.71 1irzA8 LYS 55 H 0.04 0.44 -0.38 -0.55 8.42 7.97 1irzA8 LYS 55 HA 0.01 0.02 0.43 -0.75 4.32 4.02 1irzA8 LYS 55 HB2 -0.09 0.12 0.13 -0.04 1.87 1.98 1irzA8 LYS 55 HB3 -0.06 -0.03 -0.01 -0.04 1.79 1.65 1irzA8 LYS 55 HG2 0.01 0.11 0.04 -0.04 1.46 1.57 1irzA8 LYS 55 HG3 -0.02 -0.04 -0.01 -0.04 1.46 1.34 1irzA8 LYS 55 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.63 1irzA8 LYS 55 HD3 -0.01 -0.02 0.08 -0.04 1.68 1.69 1irzA8 LYS 55 HE2 0.01 -0.02 -0.18 -0.04 2.99 2.76 1irzA8 LYS 55 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.91 1irzA8 PHE 56 H 0.14 0.32 -0.50 -0.55 8.34 7.75 1irzA8 PHE 56 HA -0.06 0.06 0.46 -0.75 4.62 4.32 1irzA8 PHE 56 HB2 -0.02 0.06 0.14 -0.04 3.15 3.29 1irzA8 PHE 56 HB3 0.01 0.12 0.12 -0.04 3.06 3.26 1irzA8 PHE 56 HD2 -0.01 0.01 -0.01 -0.04 7.28 7.23 1irzA8 PHE 56 HE2 -0.00 0.00 -0.03 -0.04 7.38 7.31 1irzA8 PHE 56 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.24 1irzA8 ARG 57 H 0.06 0.34 -0.17 -0.55 8.46 8.14 1irzA8 ARG 57 HA -0.17 0.07 0.45 -0.75 4.34 3.93 1irzA8 ARG 57 HB2 -0.01 0.09 0.16 -0.04 1.90 2.10 1irzA8 ARG 57 HB3 -0.03 -0.02 0.08 -0.04 1.80 1.78 1irzA8 ARG 57 HG2 0.05 -0.02 0.07 -0.04 1.67 1.74 1irzA8 ARG 57 HG3 0.05 0.03 0.13 -0.04 1.67 1.84 1irzA8 ARG 57 HD2 0.04 0.01 0.01 -0.04 3.22 3.25 1irzA8 ARG 57 HD3 0.02 -0.03 0.03 -0.04 3.22 3.20 1irzA8 VAL 58 H -0.02 0.44 -0.19 -0.55 8.24 7.92 1irzA8 VAL 58 HA -0.04 0.03 0.42 -0.75 4.13 3.79 1irzA8 VAL 58 HB -0.02 0.10 0.14 -0.04 2.12 2.30 1irzA8 VAL 58 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.81 1irzA8 VAL 58 HG23 -0.01 -0.02 0.03 -0.04 0.95 0.91 1irzA8 ALA 59 H -0.07 0.34 -0.47 -0.55 8.40 7.65 1irzA8 ALA 59 HA -0.05 0.04 0.52 -0.75 4.34 4.09 1irzA8 ALA 59 HB3 0.00 -0.01 0.12 -0.04 1.41 1.47 1irzA8 LEU 60 H -0.23 0.24 -0.58 -0.55 8.37 7.26 1irzA8 LEU 60 HA -0.32 0.07 0.62 -0.75 4.35 3.97 1irzA8 LEU 60 HB2 -0.27 0.10 0.31 -0.04 1.64 1.74 1irzA8 LEU 60 HB3 -0.21 -0.07 0.06 -0.04 1.64 1.38 1irzA8 LEU 60 HG -1.32 0.10 -0.02 -0.04 1.64 0.35 1irzA8 LEU 60 HD13 -0.34 -0.05 -0.09 -0.04 0.93 0.41 1irzA8 LEU 60 HD23 -0.32 -0.02 0.06 -0.04 0.89 0.57 1irzA8 LYS 61 H -0.11 0.34 -0.23 -0.55 8.42 7.87 1irzA8 LYS 61 HA -0.06 0.11 0.49 -0.75 4.32 4.10 1irzA8 LYS 61 HB2 -0.04 -0.06 0.13 -0.04 1.87 1.86 1irzA8 LYS 61 HB3 -0.05 -0.04 0.10 -0.04 1.79 1.76 1irzA8 LYS 61 HG2 -0.06 0.05 0.20 -0.04 1.46 1.60 1irzA8 LYS 61 HG3 -0.05 0.08 -0.06 -0.04 1.46 1.39 1irzA8 LYS 61 HD2 -0.03 -0.07 0.03 -0.04 1.69 1.58 1irzA8 LYS 61 HD3 -0.03 -0.08 0.07 -0.04 1.68 1.60 1irzA8 LYS 61 HE2 -0.03 0.09 -0.05 -0.04 2.99 2.96 1irzA8 LYS 61 HE3 -0.02 -0.05 -0.03 -0.04 2.99 2.85 1irzA8 LYS 62 H -0.08 0.21 -0.87 -0.55 8.42 7.12 1irzA8 LYS 62 HA -0.03 0.15 0.80 -0.75 4.32 4.48 1irzA8 LYS 62 HB2 -0.04 0.03 -0.00 -0.04 1.87 1.82 1irzA8 LYS 62 HB3 -0.03 0.03 0.02 -0.04 1.79 1.77 1irzA8 LYS 62 HG2 -0.02 -0.01 0.15 -0.04 1.46 1.54 1irzA8 LYS 62 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.40 1irzA8 LYS 62 HD2 -0.01 0.02 0.03 -0.04 1.69 1.69 1irzA8 LYS 62 HD3 -0.01 -0.04 0.05 -0.04 1.68 1.64 1irzA8 LYS 62 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1irzA8 LYS 62 HE3 -0.01 0.02 0.00 -0.04 2.99 2.95 1irzA8 VAL 63 H -0.06 0.38 -0.36 -0.55 8.24 7.64 1irzA8 VAL 63 HA -0.02 0.00 0.57 -0.75 4.13 3.92 1irzA8 VAL 63 HB -0.02 0.07 -0.23 -0.04 2.12 1.90 1irzA8 VAL 63 HG13 -0.06 0.01 0.07 -0.04 0.97 0.95 1irzA8 VAL 63 HG23 -0.00 -0.04 -0.02 -0.04 0.95 0.85 1irzA8 SER 64 H -0.02 0.09 0.01 -0.55 8.46 7.99 1irzA8 SER 64 HA -0.02 0.00 0.20 -0.75 4.49 3.92 1irzA8 SER 64 HB2 -0.01 -0.06 -0.23 -0.04 3.95 3.61 1irzA8 SER 64 HB3 -0.02 0.13 0.07 -0.04 3.93 4.07