============================================================================= 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 15.505 -11.906 -1.638 -99.200 -91.000 TRP6 6 1.020 16.908 -11.636 -3.501 -99.200 -91.000 PHE 7 1.000 10.270 -4.961 2.543 -99.200 -91.000 TRP 14 1.040 13.068 3.417 -2.722 -99.200 -91.000 TRP6 14 1.020 14.280 2.127 -4.265 -99.200 -91.000 PHE 19 1.000 3.833 0.154 0.785 -99.200 -91.000 HIS 30 0.900 -15.010 -1.347 5.320 -99.200 -91.000 TYR 34 0.840 -5.156 -3.118 14.703 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o00A13 ARG 1 HA -0.01 -0.05 0.16 -0.75 4.34 3.69 2o00A13 ARG 1 HB2 -0.02 0.03 0.10 -0.04 1.90 1.96 2o00A13 ARG 1 HB3 -0.03 -0.05 0.14 -0.04 1.80 1.83 2o00A13 ARG 1 HG2 -0.00 -0.01 0.03 -0.04 1.67 1.64 2o00A13 ARG 1 HG3 -0.00 0.02 0.04 -0.04 1.67 1.68 2o00A13 ARG 1 HD2 -0.01 0.02 0.02 -0.04 3.22 3.21 2o00A13 ARG 1 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.19 2o00A13 GLN 2 H -0.03 0.20 0.01 -0.55 8.47 8.09 2o00A13 GLN 2 HA -0.16 0.21 0.95 -0.75 4.36 4.60 2o00A13 GLN 2 HB2 -0.10 -0.01 0.23 -0.04 2.15 2.23 2o00A13 GLN 2 HB3 -0.14 0.01 0.12 -0.04 2.02 1.97 2o00A13 GLN 2 HG2 -0.03 0.04 0.02 -0.04 2.40 2.39 2o00A13 GLN 2 HG3 -0.04 0.01 0.01 -0.04 2.39 2.33 2o00A13 GLN 2 HE21 -0.02 -0.00 -0.06 -0.04 6.97 6.84 2o00A13 GLN 2 HE22 -0.03 0.00 -0.09 -0.04 7.69 7.53 2o00A13 ILE 3 H -0.14 0.31 -0.36 -0.55 8.25 7.50 2o00A13 ILE 3 HA -0.16 0.20 0.79 -0.75 4.18 4.25 2o00A13 ILE 3 HB 0.08 0.05 0.02 -0.04 1.89 2.00 2o00A13 ILE 3 HG12 0.08 0.06 -0.04 -0.04 1.49 1.54 2o00A13 ILE 3 HG13 0.03 -0.12 -0.20 -0.04 1.21 0.87 2o00A13 ILE 3 HG23 0.48 0.01 0.05 -0.04 0.93 1.43 2o00A13 ILE 3 HD13 -0.02 0.01 -0.13 -0.04 0.88 0.70 2o00A13 LYS 4 H -0.44 0.14 -0.27 -0.55 8.42 7.29 2o00A13 LYS 4 HA -0.40 0.22 0.86 -0.75 4.32 4.25 2o00A13 LYS 4 HB2 -0.17 -0.00 -0.00 -0.04 1.87 1.66 2o00A13 LYS 4 HB3 -0.20 0.05 0.06 -0.04 1.79 1.67 2o00A13 LYS 4 HG2 -0.12 0.02 0.18 -0.04 1.46 1.49 2o00A13 LYS 4 HG3 -0.10 0.01 0.06 -0.04 1.46 1.40 2o00A13 LYS 4 HD2 -0.06 0.00 0.02 -0.04 1.69 1.61 2o00A13 LYS 4 HD3 -0.09 0.01 0.03 -0.04 1.68 1.60 2o00A13 LYS 4 HE2 -0.05 0.01 0.02 -0.04 2.99 2.93 2o00A13 LYS 4 HE3 -0.05 0.01 0.05 -0.04 2.99 2.95 2o00A13 ILE 5 H -1.49 0.17 -0.47 -0.55 8.25 5.91 2o00A13 ILE 5 HA -0.32 0.23 0.59 -0.75 4.18 3.93 2o00A13 ILE 5 HB -0.89 0.04 0.06 -0.04 1.89 1.06 2o00A13 ILE 5 HG12 -0.29 0.04 -0.13 -0.04 1.49 1.07 2o00A13 ILE 5 HG13 -0.57 -0.11 -0.17 -0.04 1.21 0.32 2o00A13 ILE 5 HG23 -0.09 -0.01 0.08 -0.04 0.93 0.86 2o00A13 ILE 5 HD13 -0.17 0.04 0.06 -0.04 0.88 0.76 2o00A13 TRP 6 H -0.41 0.20 -0.76 -0.55 7.97 6.45 2o00A13 TRP 6 HA 0.02 0.07 0.87 -0.75 4.62 4.83 2o00A13 TRP 6 HB2 0.03 0.09 -0.04 -0.04 3.23 3.26 2o00A13 TRP 6 HB3 0.04 -0.04 0.08 -0.04 3.23 3.27 2o00A13 TRP 6 HD1 -0.01 0.00 0.05 -0.04 7.22 7.22 2o00A13 TRP 6 HE1 -0.00 -0.01 0.11 -0.04 10.20 10.25 2o00A13 TRP 6 HE3 0.01 0.07 -0.34 -0.04 7.59 7.29 2o00A13 TRP 6 HZ2 0.00 0.01 0.04 -0.04 7.44 7.45 2o00A13 TRP 6 HZ3 0.01 0.02 -0.04 -0.04 7.13 7.08 2o00A13 TRP 6 HH2 0.01 0.03 0.01 -0.04 7.19 7.20 2o00A13 PHE 7 H 0.30 0.09 0.15 -0.55 8.34 8.32 2o00A13 PHE 7 HA -0.01 0.19 0.35 -0.75 4.62 4.39 2o00A13 PHE 7 HB2 0.07 -0.08 -0.52 -0.04 3.15 2.58 2o00A13 PHE 7 HB3 -0.01 0.18 0.19 -0.04 3.06 3.39 2o00A13 PHE 7 HD2 0.00 -0.04 0.07 -0.04 7.28 7.27 2o00A13 PHE 7 HE2 0.03 -0.04 0.06 -0.04 7.38 7.39 2o00A13 PHE 7 HZ 0.08 -0.03 0.05 -0.04 7.32 7.38 2o00A13 GLN 8 H 0.07 -0.04 -1.02 -0.55 8.47 6.94 2o00A13 GLN 8 HA -0.33 0.04 0.41 -0.75 4.36 3.73 2o00A13 GLN 8 HB2 -0.03 0.11 -0.31 -0.04 2.15 1.88 2o00A13 GLN 8 HB3 -0.08 0.05 -0.02 -0.04 2.02 1.93 2o00A13 GLN 8 HG2 -0.21 -0.05 0.05 -0.04 2.40 2.15 2o00A13 GLN 8 HG3 -0.24 0.13 0.06 -0.04 2.39 2.30 2o00A13 GLN 8 HE21 -0.06 -0.02 -0.00 -0.04 6.97 6.85 2o00A13 GLN 8 HE22 -0.03 0.00 -0.01 -0.04 7.69 7.61 2o00A13 ASN 9 H 0.05 -0.19 -0.07 -0.55 8.53 7.78 2o00A13 ASN 9 HA 0.05 0.21 0.43 -0.75 4.76 4.69 2o00A13 ASN 9 HB2 0.29 0.01 0.30 -0.04 2.88 3.44 2o00A13 ASN 9 HB3 0.14 -0.28 0.17 -0.04 2.79 2.78 2o00A13 ASN 9 HD21 0.22 0.84 0.27 -0.04 7.03 8.32 2o00A13 ASN 9 HD22 0.29 -0.06 0.06 -0.04 7.74 7.98 2o00A13 ARG 10 H 0.05 -0.31 0.07 -0.55 8.46 7.71 2o00A13 ARG 10 HA 0.26 0.16 0.24 -0.75 4.34 4.26 2o00A13 ARG 10 HB2 0.19 0.01 0.20 -0.04 1.90 2.26 2o00A13 ARG 10 HB3 0.16 0.20 0.20 -0.04 1.80 2.32 2o00A13 ARG 10 HG2 0.10 0.06 -0.10 -0.04 1.67 1.69 2o00A13 ARG 10 HG3 0.11 0.01 -0.66 -0.04 1.67 1.09 2o00A13 ARG 10 HD2 0.12 -0.19 -0.24 -0.04 3.22 2.87 2o00A13 ARG 10 HD3 0.11 0.06 -0.18 -0.04 3.22 3.17 2o00A13 ARG 11 H -0.06 -0.23 0.08 -0.55 8.46 7.70 2o00A13 ARG 11 HA 0.54 0.19 0.36 -0.75 4.34 4.68 2o00A13 ARG 11 HB2 0.16 0.26 -0.24 -0.04 1.90 2.04 2o00A13 ARG 11 HB3 0.08 -0.05 -0.10 -0.04 1.80 1.69 2o00A13 ARG 11 HG2 0.07 -0.03 -0.05 -0.04 1.67 1.62 2o00A13 ARG 11 HG3 0.19 0.01 0.11 -0.04 1.67 1.94 2o00A13 ARG 11 HD2 0.07 0.03 0.05 -0.04 3.22 3.32 2o00A13 ARG 11 HD3 0.10 0.11 0.06 -0.04 3.22 3.45 2o00A13 MET 12 H -0.03 -0.04 0.11 -0.55 8.47 7.96 2o00A13 MET 12 HA -0.07 0.19 0.44 -0.75 4.52 4.33 2o00A13 MET 12 HB2 0.04 -0.23 0.09 -0.04 2.15 2.00 2o00A13 MET 12 HB3 0.11 0.14 0.25 -0.04 2.03 2.49 2o00A13 MET 12 HG2 0.07 0.12 0.10 -0.04 2.63 2.88 2o00A13 MET 12 HG3 0.03 0.09 0.02 -0.04 2.56 2.65 2o00A13 MET 12 HE3 0.09 0.07 0.05 -0.04 2.10 2.27 2o00A13 LYS 13 H -0.55 -0.19 -0.93 -0.55 8.42 6.20 2o00A13 LYS 13 HA -0.72 0.52 0.80 -0.75 4.32 4.16 2o00A13 LYS 13 HB2 -1.01 -0.19 -0.13 -0.04 1.87 0.50 2o00A13 LYS 13 HB3 -2.57 -0.05 -0.01 -0.04 1.79 -0.89 2o00A13 LYS 13 HG2 -0.56 0.19 0.14 -0.04 1.46 1.20 2o00A13 LYS 13 HG3 -0.58 0.01 0.03 -0.04 1.46 0.88 2o00A13 LYS 13 HD2 -0.74 -0.00 -0.08 -0.04 1.69 0.83 2o00A13 LYS 13 HD3 -0.88 -0.02 -0.34 -0.04 1.68 0.41 2o00A13 LYS 13 HE2 -0.20 0.02 -0.01 -0.04 2.99 2.77 2o00A13 LYS 13 HE3 -0.11 -0.01 -0.04 -0.04 2.99 2.78 2o00A13 TRP 14 H -0.60 0.07 -0.11 -0.55 7.97 6.78 2o00A13 TRP 14 HA -0.05 0.18 0.63 -0.75 4.62 4.63 2o00A13 TRP 14 HB2 -0.04 0.05 0.15 -0.04 3.23 3.36 2o00A13 TRP 14 HB3 -0.01 0.04 0.08 -0.04 3.23 3.29 2o00A13 TRP 14 HD1 -0.01 0.04 -0.06 -0.04 7.22 7.16 2o00A13 TRP 14 HE1 -0.01 0.05 -0.05 -0.04 10.20 10.14 2o00A13 TRP 14 HE3 -0.04 0.10 -0.08 -0.04 7.59 7.53 2o00A13 TRP 14 HZ2 -0.01 0.07 -0.07 -0.04 7.44 7.39 2o00A13 TRP 14 HZ3 -0.01 0.12 -0.81 -0.04 7.13 6.39 2o00A13 TRP 14 HH2 -0.00 0.07 -0.14 -0.04 7.19 7.08 2o00A13 LYS 15 H -0.19 0.28 -0.93 -0.55 8.42 7.02 2o00A13 LYS 15 HA -0.06 0.17 0.34 -0.75 4.32 4.02 2o00A13 LYS 15 HB2 -0.35 0.16 0.07 -0.04 1.87 1.71 2o00A13 LYS 15 HB3 -0.36 -0.36 0.09 -0.04 1.79 1.11 2o00A13 LYS 15 HG2 -0.09 -0.04 0.01 -0.04 1.46 1.30 2o00A13 LYS 15 HG3 -0.09 0.12 0.05 -0.04 1.46 1.50 2o00A13 LYS 15 HD2 -0.09 0.06 0.17 -0.04 1.69 1.79 2o00A13 LYS 15 HD3 -0.12 0.05 0.06 -0.04 1.68 1.63 2o00A13 LYS 15 HE2 0.14 0.06 0.05 -0.04 2.99 3.20 2o00A13 LYS 15 HE3 -0.01 -0.06 0.02 -0.04 2.99 2.89 2o00A13 LYS 16 H -0.87 0.11 -0.04 -0.55 8.42 7.07 2o00A13 LYS 16 HA -0.25 0.04 0.34 -0.75 4.32 3.70 2o00A13 LYS 16 HB2 0.02 0.17 -0.40 -0.04 1.87 1.63 2o00A13 LYS 16 HB3 -0.02 0.12 0.39 -0.04 1.79 2.23 2o00A13 LYS 16 HG2 0.08 -0.05 0.01 -0.04 1.46 1.46 2o00A13 LYS 16 HG3 0.15 -0.02 0.02 -0.04 1.46 1.56 2o00A13 LYS 16 HD2 0.06 -0.01 -0.00 -0.04 1.69 1.70 2o00A13 LYS 16 HD3 0.05 0.06 0.00 -0.04 1.68 1.75 2o00A13 LYS 16 HE2 0.02 0.03 0.01 -0.04 2.99 3.00 2o00A13 LYS 16 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.89 2o00A13 ARG 17 H -0.15 0.41 -0.70 -0.55 8.46 7.47 2o00A13 ARG 17 HA -0.04 0.18 0.50 -0.75 4.34 4.23 2o00A13 ARG 17 HB2 -0.06 0.07 0.04 -0.04 1.90 1.91 2o00A13 ARG 17 HB3 -0.04 -0.00 -0.05 -0.04 1.80 1.67 2o00A13 ARG 17 HG2 -0.02 0.03 -0.01 -0.04 1.67 1.63 2o00A13 ARG 17 HG3 -0.02 0.05 0.02 -0.04 1.67 1.68 2o00A13 ARG 17 HD2 -0.01 -0.07 0.08 -0.04 3.22 3.17 2o00A13 ARG 17 HD3 -0.00 0.03 0.02 -0.04 3.22 3.23 2o00A13 VAL 18 H -0.32 0.00 -0.28 -0.55 8.24 7.09 2o00A13 VAL 18 HA -0.05 0.15 0.40 -0.75 4.13 3.88 2o00A13 VAL 18 HB -0.14 0.02 0.07 -0.04 2.12 2.02 2o00A13 VAL 18 HG13 -0.55 -0.00 0.01 -0.04 0.97 0.38 2o00A13 VAL 18 HG23 0.06 0.04 -0.04 -0.04 0.95 0.97 2o00A13 PHE 19 H -0.65 0.08 -0.20 -0.55 8.34 7.02 2o00A13 PHE 19 HA 0.04 0.05 0.28 -0.75 4.62 4.24 2o00A13 PHE 19 HB2 0.03 0.19 -0.04 -0.04 3.15 3.29 2o00A13 PHE 19 HB3 0.03 0.04 0.06 -0.04 3.06 3.15 2o00A13 PHE 19 HD2 0.04 0.06 0.02 -0.04 7.28 7.37 2o00A13 PHE 19 HE2 0.05 0.07 0.02 -0.04 7.38 7.48 2o00A13 PHE 19 HZ -0.01 0.12 0.04 -0.04 7.32 7.42 2o00A13 ASN 20 H 0.05 0.13 -1.15 -0.55 8.53 7.01 2o00A13 ASN 20 HA 0.08 0.06 0.40 -0.75 4.76 4.55 2o00A13 ASN 20 HB2 0.02 0.02 0.13 -0.04 2.88 3.01 2o00A13 ASN 20 HB3 0.02 0.04 0.17 -0.04 2.79 2.98 2o00A13 ASN 20 HD21 0.01 0.02 0.03 -0.04 7.03 7.05 2o00A13 ASN 20 HD22 0.02 0.01 -0.03 -0.04 7.74 7.69 2o00A13 ASP 21 H 0.03 0.38 0.08 -0.55 8.40 8.35 2o00A13 ASP 21 HA 0.03 -0.06 0.73 -0.75 4.63 4.58 2o00A13 ASP 21 HB2 0.02 0.07 0.05 -0.04 2.71 2.81 2o00A13 ASP 21 HB3 0.02 0.01 0.15 -0.04 2.70 2.84 2o00A13 ALA 22 H 0.09 0.19 -0.65 -0.55 8.40 7.49 2o00A13 ALA 22 HA 0.09 0.01 0.25 -0.75 4.34 3.94 2o00A13 ALA 22 HB3 0.17 0.04 -0.06 -0.04 1.41 1.52 2o00A13 ARG 23 H 0.06 -0.04 -0.37 -0.55 8.46 7.56 2o00A13 ARG 23 HA 0.03 0.13 0.21 -0.75 4.34 3.95 2o00A13 ARG 23 HB2 0.05 0.08 -0.44 -0.04 1.90 1.55 2o00A13 ARG 23 HB3 0.03 -0.07 0.12 -0.04 1.80 1.85 2o00A13 ARG 23 HG2 0.02 -0.06 0.07 -0.04 1.67 1.67 2o00A13 ARG 23 HG3 0.02 -0.04 0.09 -0.04 1.67 1.70 2o00A13 ARG 23 HD2 0.03 0.06 0.18 -0.04 3.22 3.45 2o00A13 ARG 23 HD3 0.03 0.05 0.18 -0.04 3.22 3.44 2o00A13 ASP 24 H 0.04 0.04 0.09 -0.55 8.40 8.02 2o00A13 ASP 24 HA 0.03 0.33 1.03 -0.75 4.63 5.27 2o00A13 ASP 24 HB2 0.04 0.31 0.18 -0.04 2.71 3.20 2o00A13 ASP 24 HB3 0.03 -0.52 0.12 -0.04 2.70 2.28 2o00A13 ILE 25 H 0.03 0.16 0.22 -0.55 8.25 8.11 2o00A13 ILE 25 HA 0.02 0.09 0.40 -0.75 4.18 3.93 2o00A13 ILE 25 HB 0.02 0.12 -0.43 -0.04 1.89 1.56 2o00A13 ILE 25 HG12 0.01 0.03 0.03 -0.04 1.49 1.53 2o00A13 ILE 25 HG13 0.01 -0.01 0.12 -0.04 1.21 1.28 2o00A13 ILE 25 HG23 0.01 -0.03 -0.03 -0.04 0.93 0.84 2o00A13 ILE 25 HD13 0.01 0.01 -0.08 -0.04 0.88 0.78 2o00A13 ILE 26 H 0.02 -0.18 -0.60 -0.55 8.25 6.93 2o00A13 ILE 26 HA 0.01 0.28 0.72 -0.75 4.18 4.43 2o00A13 ILE 26 HB -0.01 -0.09 -0.03 -0.04 1.89 1.73 2o00A13 ILE 26 HG12 -0.00 0.03 -0.01 -0.04 1.49 1.47 2o00A13 ILE 26 HG13 0.00 0.30 -0.48 -0.04 1.21 0.99 2o00A13 ILE 26 HG23 -0.01 0.03 0.03 -0.04 0.93 0.94 2o00A13 ILE 26 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.80 2o00A13 GLN 27 H 0.03 0.06 0.07 -0.55 8.47 8.08 2o00A13 GLN 27 HA 0.04 0.18 0.45 -0.75 4.36 4.29 2o00A13 GLN 27 HB2 0.03 -0.04 -0.09 -0.04 2.15 2.01 2o00A13 GLN 27 HB3 0.02 0.30 0.03 -0.04 2.02 2.34 2o00A13 GLN 27 HG2 0.03 0.03 0.14 -0.04 2.40 2.56 2o00A13 GLN 27 HG3 0.06 -0.01 0.15 -0.04 2.39 2.55 2o00A13 GLN 27 HE21 0.03 0.01 0.02 -0.04 6.97 6.99 2o00A13 GLN 27 HE22 0.03 -0.00 -0.00 -0.04 7.69 7.68 2o00A13 ARG 28 H 0.01 -0.32 -0.59 -0.55 8.46 7.02 2o00A13 ARG 28 HA 0.02 -0.05 0.28 -0.75 4.34 3.84 2o00A13 ARG 28 HB2 -0.00 -0.04 0.20 -0.04 1.90 2.02 2o00A13 ARG 28 HB3 0.01 0.21 0.45 -0.04 1.80 2.43 2o00A13 ARG 28 HG2 0.01 0.06 -0.21 -0.04 1.67 1.49 2o00A13 ARG 28 HG3 -0.00 0.07 -0.70 -0.04 1.67 1.00 2o00A13 ARG 28 HD2 -0.04 0.00 -0.19 -0.04 3.22 2.95 2o00A13 ARG 28 HD3 -0.03 -0.03 -0.03 -0.04 3.22 3.10 2o00A13 MET 29 H 0.01 -0.13 0.05 -0.55 8.47 7.86 2o00A13 MET 29 HA -0.04 0.11 0.32 -0.75 4.52 4.15 2o00A13 MET 29 HB2 0.02 0.04 0.11 -0.04 2.15 2.28 2o00A13 MET 29 HB3 0.01 -0.03 0.15 -0.04 2.03 2.12 2o00A13 MET 29 HG2 0.04 -0.22 0.20 -0.04 2.63 2.61 2o00A13 MET 29 HG3 0.07 0.04 -0.27 -0.04 2.56 2.37 2o00A13 MET 29 HE3 0.03 -0.00 -0.06 -0.04 2.10 2.03 2o00A13 HIS 30 H 0.05 -0.28 -0.63 -0.55 8.41 7.01 2o00A13 HIS 30 HA -0.00 0.11 0.27 -0.75 4.63 4.25 2o00A13 HIS 30 HB2 -0.01 -0.01 -0.44 -0.04 3.26 2.76 2o00A13 HIS 30 HB3 -0.02 -0.04 0.19 -0.04 3.20 3.29 2o00A13 HIS 30 HD2 -0.01 -0.04 0.09 -0.04 6.97 6.97 2o00A13 HIS 30 HE1 -0.00 -0.04 0.04 -0.04 7.75 7.70 2o00A13 LEU 31 H 0.05 -0.04 -0.04 -0.55 8.37 7.80 2o00A13 LEU 31 HA 0.03 0.10 0.35 -0.75 4.35 4.07 2o00A13 LEU 31 HB2 0.03 -0.03 0.15 -0.04 1.64 1.75 2o00A13 LEU 31 HB3 0.03 -0.09 0.12 -0.04 1.64 1.66 2o00A13 LEU 31 HG 0.03 0.14 -0.24 -0.04 1.64 1.53 2o00A13 LEU 31 HD13 0.02 0.02 -0.08 -0.04 0.93 0.85 2o00A13 LEU 31 HD23 0.02 0.02 0.05 -0.04 0.89 0.95 2o00A13 ARG 32 H 0.03 0.02 0.10 -0.55 8.46 8.06 2o00A13 ARG 32 HA 0.04 0.13 0.35 -0.75 4.34 4.11 2o00A13 ARG 32 HB2 -0.00 0.39 0.03 -0.04 1.90 2.28 2o00A13 ARG 32 HB3 -0.02 -0.20 -0.03 -0.04 1.80 1.51 2o00A13 ARG 32 HG2 0.02 -0.01 -0.03 -0.04 1.67 1.62 2o00A13 ARG 32 HG3 0.08 -0.02 -0.26 -0.04 1.67 1.43 2o00A13 ARG 32 HD2 0.03 0.12 0.10 -0.04 3.22 3.43 2o00A13 ARG 32 HD3 0.03 -0.01 0.01 -0.04 3.22 3.21 2o00A13 GLN 33 H 0.07 0.08 0.18 -0.55 8.47 8.25 2o00A13 GLN 33 HA 0.12 -0.02 0.39 -0.75 4.36 4.09 2o00A13 GLN 33 HB2 0.04 -0.06 -0.35 -0.04 2.15 1.73 2o00A13 GLN 33 HB3 0.04 0.16 0.34 -0.04 2.02 2.52 2o00A13 GLN 33 HG2 0.01 0.06 0.08 -0.04 2.40 2.51 2o00A13 GLN 33 HG3 0.04 -0.06 0.09 -0.04 2.39 2.42 2o00A13 GLN 33 HE21 -0.05 -0.00 -0.00 -0.04 6.97 6.88 2o00A13 GLN 33 HE22 -0.03 0.03 0.01 -0.04 7.69 7.65 2o00A13 TYR 34 H 0.38 0.03 -0.03 -0.55 8.29 8.12 2o00A13 TYR 34 HA -0.00 0.17 0.36 -0.75 4.56 4.34 2o00A13 TYR 34 HB2 -0.00 0.06 0.08 -0.04 3.06 3.16 2o00A13 TYR 34 HB3 0.00 -0.02 0.05 -0.04 2.98 2.96 2o00A13 TYR 34 HD2 -0.00 -0.13 -0.01 -0.04 7.15 6.97 2o00A13 TYR 34 HE2 -0.00 0.00 -0.04 -0.04 6.85 6.77 2o00A13 GLU 35 H 0.18 -0.13 -0.57 -0.55 8.60 7.53 2o00A13 GLU 35 HA -0.49 0.16 0.47 -0.75 4.29 3.67 2o00A13 GLU 35 HB2 0.06 -0.08 0.04 -0.04 2.09 2.07 2o00A13 GLU 35 HB3 -0.04 0.05 -0.07 -0.04 1.99 1.89 2o00A13 GLU 35 HG2 -0.32 0.05 0.03 -0.04 2.34 2.06 2o00A13 GLU 35 HG3 -0.01 0.01 0.01 -0.04 2.34 2.31 2o00A13 LEU 36 H -0.13 0.14 0.07 -0.55 8.37 7.91 2o00A13 LEU 36 HA -0.06 0.01 0.38 -0.75 4.35 3.93 2o00A13 LEU 36 HB2 -0.03 -0.05 0.00 -0.04 1.64 1.52 2o00A13 LEU 36 HB3 -0.04 0.18 -0.41 -0.04 1.64 1.33 2o00A13 LEU 36 HG -0.02 -0.04 -0.03 -0.04 1.64 1.51 2o00A13 LEU 36 HD13 -0.02 0.05 -0.05 -0.04 0.93 0.87 2o00A13 LEU 36 HD23 -0.02 -0.03 -0.07 -0.04 0.89 0.72 2o00A13 LEU 37 H -0.08 0.57 -1.23 -0.55 8.37 7.08 2o00A13 LEU 37 HA -0.03 0.04 0.11 -0.75 4.35 3.72 2o00A13 LEU 37 HB2 -0.05 0.26 -0.08 -0.04 1.64 1.73 2o00A13 LEU 37 HB3 -0.04 -0.05 0.03 -0.04 1.64 1.54 2o00A13 LEU 37 HG -0.00 0.05 0.01 -0.04 1.64 1.66 2o00A13 LEU 37 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 2o00A13 LEU 37 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.84