============================================================================= 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 6 1.040 41.676 -6.528 4.671 -99.200 -91.000 TRP6 6 1.020 42.674 -6.938 6.757 -99.200 -91.000 PHE 7 1.000 40.294 -10.062 -0.991 -99.200 -91.000 TRP 14 1.040 27.243 -6.041 -4.015 -99.200 -91.000 TRP6 14 1.020 24.969 -5.507 -4.249 -99.200 -91.000 PHE 19 1.000 24.713 5.664 1.808 -99.200 -91.000 HIS 30 0.900 12.921 6.685 -4.597 -99.200 -91.000 TYR 34 0.840 3.095 1.791 -10.136 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nzzA13 ARG 1 HA 0.08 -0.02 0.14 -0.75 4.34 3.79 2nzzA13 ARG 1 HB2 0.05 0.02 0.05 -0.04 1.90 1.98 2nzzA13 ARG 1 HB3 0.10 -0.04 0.16 -0.04 1.80 1.98 2nzzA13 ARG 1 HG2 0.07 -0.00 0.06 -0.04 1.67 1.76 2nzzA13 ARG 1 HG3 0.05 0.01 0.08 -0.04 1.67 1.78 2nzzA13 ARG 1 HD2 0.03 0.01 0.04 -0.04 3.22 3.26 2nzzA13 ARG 1 HD3 0.03 -0.01 0.03 -0.04 3.22 3.23 2nzzA13 GLN 2 H 0.10 0.31 -0.01 -0.55 8.47 8.32 2nzzA13 GLN 2 HA 0.43 0.08 1.02 -0.75 4.36 5.14 2nzzA13 GLN 2 HB2 0.12 -0.02 0.15 -0.04 2.15 2.36 2nzzA13 GLN 2 HB3 0.03 0.06 -0.03 -0.04 2.02 2.04 2nzzA13 GLN 2 HG2 0.07 0.05 0.10 -0.04 2.40 2.58 2nzzA13 GLN 2 HG3 0.08 -0.00 0.17 -0.04 2.39 2.60 2nzzA13 GLN 2 HE21 0.03 -0.00 0.03 -0.04 6.97 6.99 2nzzA13 GLN 2 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 2nzzA13 ILE 3 H 0.21 0.14 -0.17 -0.55 8.25 7.88 2nzzA13 ILE 3 HA 0.10 0.29 0.78 -0.75 4.18 4.60 2nzzA13 ILE 3 HB 0.02 -0.02 0.01 -0.04 1.89 1.86 2nzzA13 ILE 3 HG12 0.04 0.09 -0.05 -0.04 1.49 1.53 2nzzA13 ILE 3 HG13 0.09 -0.07 -0.18 -0.04 1.21 1.00 2nzzA13 ILE 3 HG23 0.03 0.03 0.05 -0.04 0.93 1.00 2nzzA13 ILE 3 HD13 0.07 -0.03 -0.19 -0.04 0.88 0.69 2nzzA13 LYS 4 H 0.37 0.03 -0.27 -0.55 8.42 8.00 2nzzA13 LYS 4 HA -0.39 0.05 0.27 -0.75 4.32 3.50 2nzzA13 LYS 4 HB2 0.02 0.03 -0.36 -0.04 1.87 1.52 2nzzA13 LYS 4 HB3 -0.12 0.13 0.31 -0.04 1.79 2.07 2nzzA13 LYS 4 HG2 -0.19 -0.00 0.08 -0.04 1.46 1.31 2nzzA13 LYS 4 HG3 -0.12 -0.04 0.10 -0.04 1.46 1.35 2nzzA13 LYS 4 HD2 0.05 0.01 -0.04 -0.04 1.69 1.67 2nzzA13 LYS 4 HD3 -0.02 0.02 0.01 -0.04 1.68 1.65 2nzzA13 LYS 4 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 2nzzA13 LYS 4 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 2nzzA13 ILE 5 H -0.12 -0.00 -0.48 -0.55 8.25 7.10 2nzzA13 ILE 5 HA -0.42 0.29 0.77 -0.75 4.18 4.07 2nzzA13 ILE 5 HB -0.07 0.01 -0.15 -0.04 1.89 1.64 2nzzA13 ILE 5 HG12 -0.15 0.09 -0.33 -0.04 1.49 1.06 2nzzA13 ILE 5 HG13 -0.11 0.04 -0.38 -0.04 1.21 0.72 2nzzA13 ILE 5 HG23 -0.08 0.01 -0.07 -0.04 0.93 0.76 2nzzA13 ILE 5 HD13 -0.05 0.01 -0.08 -0.04 0.88 0.72 2nzzA13 TRP 6 H -0.17 0.04 -0.20 -0.55 7.97 7.09 2nzzA13 TRP 6 HA 0.04 0.12 0.33 -0.75 4.62 4.35 2nzzA13 TRP 6 HB2 0.05 0.05 0.09 -0.04 3.23 3.38 2nzzA13 TRP 6 HB3 0.04 0.18 0.27 -0.04 3.23 3.68 2nzzA13 TRP 6 HD1 0.20 0.03 -0.22 -0.04 7.22 7.18 2nzzA13 TRP 6 HE1 0.09 0.04 -0.05 -0.04 10.20 10.24 2nzzA13 TRP 6 HE3 0.03 -0.21 0.06 -0.04 7.59 7.43 2nzzA13 TRP 6 HZ2 0.01 0.03 -0.01 -0.04 7.44 7.43 2nzzA13 TRP 6 HZ3 0.02 0.04 -0.02 -0.04 7.13 7.13 2nzzA13 TRP 6 HH2 0.01 0.04 0.00 -0.04 7.19 7.21 2nzzA13 PHE 7 H -0.36 0.04 -0.82 -0.55 8.34 6.65 2nzzA13 PHE 7 HA 0.12 0.09 0.51 -0.75 4.62 4.59 2nzzA13 PHE 7 HB2 -0.14 -0.03 0.01 -0.04 3.15 2.95 2nzzA13 PHE 7 HB3 -0.16 0.05 0.07 -0.04 3.06 2.97 2nzzA13 PHE 7 HD2 0.11 -0.00 0.06 -0.04 7.28 7.41 2nzzA13 PHE 7 HE2 0.06 0.00 0.02 -0.04 7.38 7.42 2nzzA13 PHE 7 HZ 0.05 0.00 0.01 -0.04 7.32 7.34 2nzzA13 GLN 8 H 0.04 0.20 -0.64 -0.55 8.47 7.52 2nzzA13 GLN 8 HA -0.02 -0.09 0.32 -0.75 4.36 3.82 2nzzA13 GLN 8 HB2 0.03 0.08 -0.43 -0.04 2.15 1.79 2nzzA13 GLN 8 HB3 -0.00 -0.04 0.16 -0.04 2.02 2.10 2nzzA13 GLN 8 HG2 0.02 -0.14 0.15 -0.04 2.40 2.39 2nzzA13 GLN 8 HG3 0.06 0.15 0.25 -0.04 2.39 2.81 2nzzA13 GLN 8 HE21 0.07 0.04 0.06 -0.04 6.97 7.10 2nzzA13 GLN 8 HE22 0.03 -0.02 0.03 -0.04 7.69 7.69 2nzzA13 ASN 9 H 0.02 0.26 0.13 -0.55 8.53 8.40 2nzzA13 ASN 9 HA -0.01 0.25 0.91 -0.75 4.76 5.16 2nzzA13 ASN 9 HB2 0.08 0.08 0.07 -0.04 2.88 3.07 2nzzA13 ASN 9 HB3 0.04 0.03 0.15 -0.04 2.79 2.96 2nzzA13 ASN 9 HD21 0.00 0.09 -0.02 -0.04 7.03 7.05 2nzzA13 ASN 9 HD22 -0.01 -0.05 -0.24 -0.04 7.74 7.40 2nzzA13 ARG 10 H -0.01 -0.09 0.01 -0.55 8.46 7.82 2nzzA13 ARG 10 HA -0.02 0.34 0.95 -0.75 4.34 4.86 2nzzA13 ARG 10 HB2 0.04 0.03 -0.08 -0.04 1.90 1.84 2nzzA13 ARG 10 HB3 0.03 0.11 0.00 -0.04 1.80 1.90 2nzzA13 ARG 10 HG2 -0.00 0.11 0.00 -0.04 1.67 1.74 2nzzA13 ARG 10 HG3 -0.00 -0.23 0.09 -0.04 1.67 1.48 2nzzA13 ARG 10 HD2 0.06 0.07 -0.16 -0.04 3.22 3.15 2nzzA13 ARG 10 HD3 -0.01 0.09 -0.03 -0.04 3.22 3.23 2nzzA13 ARG 11 H -0.00 0.01 0.05 -0.55 8.46 7.96 2nzzA13 ARG 11 HA 0.18 0.09 0.32 -0.75 4.34 4.18 2nzzA13 ARG 11 HB2 0.11 0.02 0.10 -0.04 1.90 2.09 2nzzA13 ARG 11 HB3 0.02 0.05 -0.01 -0.04 1.80 1.82 2nzzA13 ARG 11 HG2 0.45 -0.02 0.16 -0.04 1.67 2.23 2nzzA13 ARG 11 HG3 0.29 0.03 0.05 -0.04 1.67 1.99 2nzzA13 ARG 11 HD2 0.04 0.01 -0.16 -0.04 3.22 3.07 2nzzA13 ARG 11 HD3 0.18 0.01 -0.05 -0.04 3.22 3.32 2nzzA13 MET 12 H -0.15 -0.02 -0.87 -0.55 8.47 6.88 2nzzA13 MET 12 HA -0.29 0.12 0.39 -0.75 4.52 3.98 2nzzA13 MET 12 HB2 -0.11 -0.07 -0.13 -0.04 2.15 1.80 2nzzA13 MET 12 HB3 -0.14 0.06 -0.13 -0.04 2.03 1.78 2nzzA13 MET 12 HG2 -0.14 0.02 0.07 -0.04 2.63 2.54 2nzzA13 MET 12 HG3 -0.09 -0.01 -0.03 -0.04 2.56 2.39 2nzzA13 MET 12 HE3 -0.04 -0.00 -0.02 -0.04 2.10 2.00 2nzzA13 LYS 13 H -0.52 0.47 -0.68 -0.55 8.42 7.14 2nzzA13 LYS 13 HA -0.72 0.03 0.31 -0.75 4.32 3.19 2nzzA13 LYS 13 HB2 -0.22 0.11 -0.44 -0.04 1.87 1.28 2nzzA13 LYS 13 HB3 -0.13 -0.05 0.13 -0.04 1.79 1.70 2nzzA13 LYS 13 HG2 -0.31 0.02 0.16 -0.04 1.46 1.28 2nzzA13 LYS 13 HG3 -0.19 -0.00 0.09 -0.04 1.46 1.31 2nzzA13 LYS 13 HD2 -0.11 -0.17 0.01 -0.04 1.69 1.38 2nzzA13 LYS 13 HD3 -0.21 -0.06 0.12 -0.04 1.68 1.49 2nzzA13 LYS 13 HE2 -0.24 -0.10 0.13 -0.04 2.99 2.74 2nzzA13 LYS 13 HE3 -0.24 -0.00 0.05 -0.04 2.99 2.76 2nzzA13 TRP 14 H -1.39 0.23 -0.01 -0.55 7.97 6.26 2nzzA13 TRP 14 HA 0.00 0.13 0.53 -0.75 4.62 4.52 2nzzA13 TRP 14 HB2 -0.01 0.00 0.23 -0.04 3.23 3.41 2nzzA13 TRP 14 HB3 -0.01 -0.02 0.05 -0.04 3.23 3.20 2nzzA13 TRP 14 HD1 -0.02 -0.11 0.10 -0.04 7.22 7.15 2nzzA13 TRP 14 HE1 -0.01 -0.02 0.09 -0.04 10.20 10.22 2nzzA13 TRP 14 HE3 -0.01 -0.00 -0.36 -0.04 7.59 7.17 2nzzA13 TRP 14 HZ2 -0.01 0.01 0.01 -0.04 7.44 7.41 2nzzA13 TRP 14 HZ3 -0.02 -0.03 -0.07 -0.04 7.13 6.97 2nzzA13 TRP 14 HH2 -0.02 -0.00 -0.02 -0.04 7.19 7.12 2nzzA13 LYS 15 H 0.09 0.65 -0.63 -0.55 8.42 7.97 2nzzA13 LYS 15 HA 0.16 0.07 0.48 -0.75 4.32 4.27 2nzzA13 LYS 15 HB2 0.39 0.01 -0.41 -0.04 1.87 1.82 2nzzA13 LYS 15 HB3 0.11 -0.15 0.05 -0.04 1.79 1.76 2nzzA13 LYS 15 HG2 0.12 -0.10 0.05 -0.04 1.46 1.49 2nzzA13 LYS 15 HG3 0.19 0.24 0.26 -0.04 1.46 2.12 2nzzA13 LYS 15 HD2 0.27 -0.04 -0.04 -0.04 1.69 1.83 2nzzA13 LYS 15 HD3 0.11 -0.02 -0.01 -0.04 1.68 1.72 2nzzA13 LYS 15 HE2 0.13 0.20 0.05 -0.04 2.99 3.34 2nzzA13 LYS 15 HE3 0.10 -0.02 -0.02 -0.04 2.99 3.01 2nzzA13 LYS 16 H 0.11 0.24 0.06 -0.55 8.42 8.28 2nzzA13 LYS 16 HA 0.21 0.19 0.77 -0.75 4.32 4.74 2nzzA13 LYS 16 HB2 0.12 0.04 0.11 -0.04 1.87 2.10 2nzzA13 LYS 16 HB3 0.11 0.03 0.16 -0.04 1.79 2.05 2nzzA13 LYS 16 HG2 0.12 0.02 0.14 -0.04 1.46 1.69 2nzzA13 LYS 16 HG3 0.37 -0.03 0.14 -0.04 1.46 1.91 2nzzA13 LYS 16 HD2 0.15 0.03 0.05 -0.04 1.69 1.88 2nzzA13 LYS 16 HD3 0.08 0.01 0.05 -0.04 1.68 1.78 2nzzA13 LYS 16 HE2 0.01 -0.01 0.04 -0.04 2.99 2.99 2nzzA13 LYS 16 HE3 -0.02 0.01 0.03 -0.04 2.99 2.97 2nzzA13 ARG 17 H 0.05 0.12 -0.68 -0.55 8.46 7.40 2nzzA13 ARG 17 HA 0.13 0.31 0.96 -0.75 4.34 4.99 2nzzA13 ARG 17 HB2 0.06 0.04 -0.05 -0.04 1.90 1.90 2nzzA13 ARG 17 HB3 0.06 0.02 0.10 -0.04 1.80 1.94 2nzzA13 ARG 17 HG2 0.08 0.12 -0.40 -0.04 1.67 1.44 2nzzA13 ARG 17 HG3 0.07 -0.03 -0.13 -0.04 1.67 1.54 2nzzA13 ARG 17 HD2 0.04 0.01 -0.02 -0.04 3.22 3.21 2nzzA13 ARG 17 HD3 0.05 0.04 -0.01 -0.04 3.22 3.25 2nzzA13 VAL 18 H -0.13 0.27 0.01 -0.55 8.24 7.84 2nzzA13 VAL 18 HA -0.08 0.06 0.41 -0.75 4.13 3.77 2nzzA13 VAL 18 HB -0.34 0.05 0.02 -0.04 2.12 1.81 2nzzA13 VAL 18 HG13 -0.12 0.02 0.07 -0.04 0.97 0.90 2nzzA13 VAL 18 HG23 -0.85 0.07 0.13 -0.04 0.95 0.26 2nzzA13 PHE 19 H -0.39 0.13 -0.31 -0.55 8.34 7.21 2nzzA13 PHE 19 HA 0.01 0.09 0.32 -0.75 4.62 4.28 2nzzA13 PHE 19 HB2 0.01 0.06 -0.13 -0.04 3.15 3.05 2nzzA13 PHE 19 HB3 0.00 0.06 0.02 -0.04 3.06 3.11 2nzzA13 PHE 19 HD2 0.01 0.05 -0.10 -0.04 7.28 7.19 2nzzA13 PHE 19 HE2 -0.00 0.02 0.01 -0.04 7.38 7.37 2nzzA13 PHE 19 HZ -0.01 0.04 0.02 -0.04 7.32 7.33 2nzzA13 ASN 20 H 0.10 0.29 -0.72 -0.55 8.53 7.65 2nzzA13 ASN 20 HA 0.06 0.15 0.52 -0.75 4.76 4.75 2nzzA13 ASN 20 HB2 0.08 -0.08 0.13 -0.04 2.88 2.97 2nzzA13 ASN 20 HB3 0.04 0.01 0.10 -0.04 2.79 2.90 2nzzA13 ASN 20 HD21 0.04 -0.04 0.02 -0.04 7.03 7.01 2nzzA13 ASN 20 HD22 0.02 0.01 -0.00 -0.04 7.74 7.73 2nzzA13 ASP 21 H 0.03 0.39 0.07 -0.55 8.40 8.35 2nzzA13 ASP 21 HA 0.01 0.08 0.29 -0.75 4.63 4.25 2nzzA13 ASP 21 HB2 0.05 0.07 0.18 -0.04 2.71 2.97 2nzzA13 ASP 21 HB3 0.17 -0.08 -0.04 -0.04 2.70 2.70 2nzzA13 ALA 22 H 0.04 0.63 -0.14 -0.55 8.40 8.38 2nzzA13 ALA 22 HA 0.17 -0.22 0.38 -0.75 4.34 3.92 2nzzA13 ALA 22 HB3 0.04 0.05 0.03 -0.04 1.41 1.49 2nzzA13 ARG 23 H -0.01 0.32 -1.20 -0.55 8.46 7.02 2nzzA13 ARG 23 HA -0.01 0.08 0.65 -0.75 4.34 4.31 2nzzA13 ARG 23 HB2 0.03 0.19 0.20 -0.04 1.90 2.28 2nzzA13 ARG 23 HB3 -0.02 0.02 0.29 -0.04 1.80 2.06 2nzzA13 ARG 23 HG2 -0.01 -0.03 0.08 -0.04 1.67 1.68 2nzzA13 ARG 23 HG3 0.01 -0.02 0.04 -0.04 1.67 1.65 2nzzA13 ARG 23 HD2 0.03 0.03 0.03 -0.04 3.22 3.27 2nzzA13 ARG 23 HD3 0.01 -0.04 0.05 -0.04 3.22 3.21 2nzzA13 ASP 24 H -0.18 0.09 -0.58 -0.55 8.40 7.18 2nzzA13 ASP 24 HA -0.20 0.24 0.95 -0.75 4.63 4.87 2nzzA13 ASP 24 HB2 -2.16 0.09 0.14 -0.04 2.71 0.74 2nzzA13 ASP 24 HB3 -0.87 -0.09 0.01 -0.04 2.70 1.70 2nzzA13 ILE 25 H 0.12 -0.11 0.08 -0.55 8.25 7.79 2nzzA13 ILE 25 HA 0.08 0.27 0.78 -0.75 4.18 4.56 2nzzA13 ILE 25 HB 0.28 -0.24 -0.00 -0.04 1.89 1.89 2nzzA13 ILE 25 HG12 0.13 -0.20 -0.65 -0.04 1.49 0.73 2nzzA13 ILE 25 HG13 0.17 0.07 -0.24 -0.04 1.21 1.17 2nzzA13 ILE 25 HG23 0.07 0.02 -0.02 -0.04 0.93 0.96 2nzzA13 ILE 25 HD13 0.03 0.03 -0.02 -0.04 0.88 0.89 2nzzA13 ILE 26 H 0.50 -0.11 0.04 -0.55 8.25 8.13 2nzzA13 ILE 26 HA 0.10 0.24 0.53 -0.75 4.18 4.29 2nzzA13 ILE 26 HB -0.01 -0.12 -0.04 -0.04 1.89 1.68 2nzzA13 ILE 26 HG12 0.01 -0.03 0.05 -0.04 1.49 1.48 2nzzA13 ILE 26 HG13 0.04 0.21 0.36 -0.04 1.21 1.78 2nzzA13 ILE 26 HG23 -0.04 0.01 0.05 -0.04 0.93 0.91 2nzzA13 ILE 26 HD13 0.04 -0.09 -0.24 -0.04 0.88 0.54 2nzzA13 GLN 27 H 0.37 0.23 0.06 -0.55 8.47 8.59 2nzzA13 GLN 27 HA 0.28 0.05 0.16 -0.75 4.36 4.10 2nzzA13 GLN 27 HB2 0.08 0.00 0.05 -0.04 2.15 2.25 2nzzA13 GLN 27 HB3 0.00 0.07 -0.12 -0.04 2.02 1.93 2nzzA13 GLN 27 HG2 -0.03 0.04 0.17 -0.04 2.40 2.54 2nzzA13 GLN 27 HG3 0.01 -0.02 0.05 -0.04 2.39 2.38 2nzzA13 GLN 27 HE21 -0.03 0.03 0.02 -0.04 6.97 6.96 2nzzA13 GLN 27 HE22 -0.05 0.00 0.01 -0.04 7.69 7.61 2nzzA13 ARG 28 H -1.48 -0.24 -0.52 -0.55 8.46 5.66 2nzzA13 ARG 28 HA -0.21 0.08 0.42 -0.75 4.34 3.87 2nzzA13 ARG 28 HB2 -0.12 0.12 0.24 -0.04 1.90 2.09 2nzzA13 ARG 28 HB3 -0.17 0.33 -0.09 -0.04 1.80 1.84 2nzzA13 ARG 28 HG2 -0.13 -0.11 -0.01 -0.04 1.67 1.37 2nzzA13 ARG 28 HG3 -0.12 -0.08 -0.38 -0.04 1.67 1.05 2nzzA13 ARG 28 HD2 -0.08 0.01 0.00 -0.04 3.22 3.11 2nzzA13 ARG 28 HD3 -0.09 0.04 -0.00 -0.04 3.22 3.13 2nzzA13 MET 29 H -0.21 0.30 0.05 -0.55 8.47 8.05 2nzzA13 MET 29 HA -0.06 0.10 0.25 -0.75 4.52 4.06 2nzzA13 MET 29 HB2 0.07 0.01 -0.10 -0.04 2.15 2.09 2nzzA13 MET 29 HB3 0.00 0.10 0.07 -0.04 2.03 2.16 2nzzA13 MET 29 HG2 -0.09 0.05 0.10 -0.04 2.63 2.66 2nzzA13 MET 29 HG3 -0.07 -0.24 0.03 -0.04 2.56 2.24 2nzzA13 MET 29 HE3 -0.03 0.01 0.00 -0.04 2.10 2.04 2nzzA13 HIS 30 H -0.55 -0.39 -1.19 -0.55 8.41 5.74 2nzzA13 HIS 30 HA 0.03 0.09 0.38 -0.75 4.63 4.37 2nzzA13 HIS 30 HB2 0.02 0.03 -0.06 -0.04 3.26 3.21 2nzzA13 HIS 30 HB3 0.02 0.08 0.05 -0.04 3.20 3.30 2nzzA13 HIS 30 HD2 0.01 0.22 -0.11 -0.04 6.97 7.04 2nzzA13 HIS 30 HE1 0.00 0.01 -0.05 -0.04 7.75 7.67 2nzzA13 LEU 31 H -0.00 1.04 0.07 -0.55 8.37 8.92 2nzzA13 LEU 31 HA 0.07 0.09 0.47 -0.75 4.35 4.23 2nzzA13 LEU 31 HB2 0.01 0.13 0.14 -0.04 1.64 1.88 2nzzA13 LEU 31 HB3 0.06 -0.25 0.16 -0.04 1.64 1.56 2nzzA13 LEU 31 HG 0.04 0.03 0.01 -0.04 1.64 1.68 2nzzA13 LEU 31 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 2nzzA13 LEU 31 HD23 0.04 -0.04 0.07 -0.04 0.89 0.91 2nzzA13 ARG 32 H 0.09 -0.19 0.20 -0.55 8.46 8.01 2nzzA13 ARG 32 HA 0.33 0.11 0.28 -0.75 4.34 4.31 2nzzA13 ARG 32 HB2 0.07 0.40 -0.09 -0.04 1.90 2.24 2nzzA13 ARG 32 HB3 0.01 -0.04 -0.09 -0.04 1.80 1.64 2nzzA13 ARG 32 HG2 -0.12 -0.05 0.06 -0.04 1.67 1.53 2nzzA13 ARG 32 HG3 -0.33 -0.10 0.11 -0.04 1.67 1.31 2nzzA13 ARG 32 HD2 -0.08 -0.02 0.01 -0.04 3.22 3.08 2nzzA13 ARG 32 HD3 0.11 0.20 0.08 -0.04 3.22 3.58 2nzzA13 GLN 33 H 0.10 -0.01 0.19 -0.55 8.47 8.20 2nzzA13 GLN 33 HA 0.01 0.11 0.41 -0.75 4.36 4.14 2nzzA13 GLN 33 HB2 0.03 0.06 0.15 -0.04 2.15 2.35 2nzzA13 GLN 33 HB3 0.04 -0.03 0.16 -0.04 2.02 2.15 2nzzA13 GLN 33 HG2 0.09 0.10 -0.42 -0.04 2.40 2.13 2nzzA13 GLN 33 HG3 0.04 0.05 -0.05 -0.04 2.39 2.40 2nzzA13 GLN 33 HE21 0.02 0.02 0.01 -0.04 6.97 6.97 2nzzA13 GLN 33 HE22 0.03 0.05 0.00 -0.04 7.69 7.73 2nzzA13 TYR 34 H 0.31 -0.04 -0.80 -0.55 8.29 7.20 2nzzA13 TYR 34 HA -0.00 0.14 0.57 -0.75 4.56 4.51 2nzzA13 TYR 34 HB2 -0.00 0.05 0.09 -0.04 3.06 3.15 2nzzA13 TYR 34 HB3 -0.01 -0.10 -0.02 -0.04 2.98 2.81 2nzzA13 TYR 34 HD2 -0.00 -0.09 -0.07 -0.04 7.15 6.95 2nzzA13 TYR 34 HE2 -0.00 0.05 -0.05 -0.04 6.85 6.82 2nzzA13 GLU 35 H -0.16 0.16 -0.66 -0.55 8.60 7.40 2nzzA13 GLU 35 HA -0.48 0.09 0.29 -0.75 4.29 3.44 2nzzA13 GLU 35 HB2 -0.14 0.20 0.14 -0.04 2.09 2.25 2nzzA13 GLU 35 HB3 -0.10 -0.12 0.10 -0.04 1.99 1.83 2nzzA13 GLU 35 HG2 -0.16 -0.02 0.15 -0.04 2.34 2.27 2nzzA13 GLU 35 HG3 -0.17 0.08 0.08 -0.04 2.34 2.29 2nzzA13 LEU 36 H -0.11 0.12 0.11 -0.55 8.37 7.95 2nzzA13 LEU 36 HA -0.05 0.08 0.33 -0.75 4.35 3.95 2nzzA13 LEU 36 HB2 -0.03 0.03 0.11 -0.04 1.64 1.71 2nzzA13 LEU 36 HB3 -0.05 -0.03 0.15 -0.04 1.64 1.67 2nzzA13 LEU 36 HG -0.03 -0.00 -0.02 -0.04 1.64 1.54 2nzzA13 LEU 36 HD13 -0.04 -0.03 -0.05 -0.04 0.93 0.76 2nzzA13 LEU 36 HD23 -0.02 0.01 -0.29 -0.04 0.89 0.55 2nzzA13 LEU 37 H -0.05 -0.11 -0.92 -0.55 8.37 6.75 2nzzA13 LEU 37 HA -0.01 -0.00 0.06 -0.75 4.35 3.64 2nzzA13 LEU 37 HB2 -0.02 -0.01 -0.10 -0.04 1.64 1.47 2nzzA13 LEU 37 HB3 0.00 0.04 0.01 -0.04 1.64 1.65 2nzzA13 LEU 37 HG -0.01 -0.06 -0.02 -0.04 1.64 1.50 2nzzA13 LEU 37 HD13 -0.00 0.04 0.05 -0.04 0.93 0.98 2nzzA13 LEU 37 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.85