============================================================================= 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 16.881 -11.524 -12.361 -99.200 -91.000 TRP6 6 1.020 16.757 -13.798 -11.791 -99.200 -91.000 PHE 7 1.000 8.026 -8.475 -10.589 -99.200 -91.000 TRP 14 1.040 9.101 0.626 -7.451 -99.200 -91.000 TRP6 14 1.020 11.305 0.072 -8.038 -99.200 -91.000 PHE 19 1.000 7.069 -4.776 1.462 -99.200 -91.000 HIS 30 0.900 -13.172 -10.972 0.004 -99.200 -91.000 TYR 34 0.840 -7.231 -23.408 -3.577 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o00A9 ARG 1 HA -0.00 -0.01 0.15 -0.75 4.34 3.73 2o00A9 ARG 1 HB2 -0.00 0.00 0.03 -0.04 1.90 1.89 2o00A9 ARG 1 HB3 -0.01 0.01 -0.05 -0.04 1.80 1.71 2o00A9 ARG 1 HG2 -0.01 0.01 0.03 -0.04 1.67 1.66 2o00A9 ARG 1 HG3 -0.01 -0.01 0.09 -0.04 1.67 1.70 2o00A9 ARG 1 HD2 -0.00 -0.01 0.04 -0.04 3.22 3.20 2o00A9 ARG 1 HD3 -0.00 0.01 0.02 -0.04 3.22 3.21 2o00A9 GLN 2 H 0.01 0.28 -0.00 -0.55 8.47 8.21 2o00A9 GLN 2 HA -0.05 0.17 0.78 -0.75 4.36 4.50 2o00A9 GLN 2 HB2 -0.13 -0.05 0.16 -0.04 2.15 2.10 2o00A9 GLN 2 HB3 -0.05 0.09 -0.13 -0.04 2.02 1.89 2o00A9 GLN 2 HG2 0.02 0.05 0.01 -0.04 2.40 2.43 2o00A9 GLN 2 HG3 -0.03 -0.05 0.11 -0.04 2.39 2.39 2o00A9 GLN 2 HE21 -0.03 -0.04 0.02 -0.04 6.97 6.89 2o00A9 GLN 2 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 2o00A9 ILE 3 H 0.01 0.25 -0.04 -0.55 8.25 7.92 2o00A9 ILE 3 HA 0.13 0.18 0.76 -0.75 4.18 4.49 2o00A9 ILE 3 HB 0.04 0.06 0.02 -0.04 1.89 1.96 2o00A9 ILE 3 HG12 0.03 0.06 0.01 -0.04 1.49 1.55 2o00A9 ILE 3 HG13 0.04 -0.14 -0.04 -0.04 1.21 1.02 2o00A9 ILE 3 HG23 0.08 0.01 0.08 -0.04 0.93 1.06 2o00A9 ILE 3 HD13 0.01 0.03 -0.03 -0.04 0.88 0.84 2o00A9 LYS 4 H -0.03 0.06 -0.32 -0.55 8.42 7.57 2o00A9 LYS 4 HA 0.04 0.26 0.69 -0.75 4.32 4.55 2o00A9 LYS 4 HB2 0.00 0.04 0.08 -0.04 1.87 1.96 2o00A9 LYS 4 HB3 0.00 -0.01 -0.06 -0.04 1.79 1.68 2o00A9 LYS 4 HG2 -0.06 0.03 -0.29 -0.04 1.46 1.10 2o00A9 LYS 4 HG3 -0.03 0.04 -0.04 -0.04 1.46 1.39 2o00A9 LYS 4 HD2 -0.02 -0.19 -0.08 -0.04 1.69 1.36 2o00A9 LYS 4 HD3 -0.05 0.06 -0.05 -0.04 1.68 1.61 2o00A9 LYS 4 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 2o00A9 LYS 4 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.86 2o00A9 ILE 5 H -0.15 0.13 -0.55 -0.55 8.25 7.13 2o00A9 ILE 5 HA -0.34 0.08 0.28 -0.75 4.18 3.45 2o00A9 ILE 5 HB -1.57 -0.03 0.15 -0.04 1.89 0.40 2o00A9 ILE 5 HG12 -0.33 -0.16 -0.03 -0.04 1.49 0.93 2o00A9 ILE 5 HG13 -0.62 0.12 0.13 -0.04 1.21 0.81 2o00A9 ILE 5 HG23 -1.67 -0.00 -0.03 -0.04 0.93 -0.82 2o00A9 ILE 5 HD13 -0.36 -0.00 0.01 -0.04 0.88 0.49 2o00A9 TRP 6 H -0.27 0.15 0.03 -0.55 7.97 7.33 2o00A9 TRP 6 HA 0.06 0.00 0.52 -0.75 4.62 4.45 2o00A9 TRP 6 HB2 0.11 0.08 -0.01 -0.04 3.23 3.38 2o00A9 TRP 6 HB3 0.08 -0.02 0.10 -0.04 3.23 3.36 2o00A9 TRP 6 HD1 0.04 0.00 0.01 -0.04 7.22 7.23 2o00A9 TRP 6 HE1 0.03 0.03 0.00 -0.04 10.20 10.22 2o00A9 TRP 6 HE3 0.05 0.02 0.04 -0.04 7.59 7.65 2o00A9 TRP 6 HZ2 0.02 0.02 0.02 -0.04 7.44 7.46 2o00A9 TRP 6 HZ3 0.02 0.06 0.06 -0.04 7.13 7.23 2o00A9 TRP 6 HH2 0.01 0.04 0.04 -0.04 7.19 7.24 2o00A9 PHE 7 H 0.23 0.08 0.19 -0.55 8.34 8.29 2o00A9 PHE 7 HA 0.07 -0.04 0.38 -0.75 4.62 4.29 2o00A9 PHE 7 HB2 0.16 -0.04 -0.64 -0.04 3.15 2.59 2o00A9 PHE 7 HB3 0.08 0.19 0.14 -0.04 3.06 3.43 2o00A9 PHE 7 HD2 0.04 -0.01 0.02 -0.04 7.28 7.29 2o00A9 PHE 7 HE2 0.03 0.01 0.00 -0.04 7.38 7.38 2o00A9 PHE 7 HZ 0.04 0.01 0.00 -0.04 7.32 7.33 2o00A9 GLN 8 H 0.11 0.21 -0.77 -0.55 8.47 7.48 2o00A9 GLN 8 HA -0.01 0.04 0.69 -0.75 4.36 4.34 2o00A9 GLN 8 HB2 0.07 0.01 -0.24 -0.04 2.15 1.94 2o00A9 GLN 8 HB3 0.01 0.09 0.17 -0.04 2.02 2.25 2o00A9 GLN 8 HG2 0.04 -0.07 0.05 -0.04 2.40 2.38 2o00A9 GLN 8 HG3 0.10 0.08 -0.15 -0.04 2.39 2.38 2o00A9 GLN 8 HE21 0.06 0.06 -0.09 -0.04 6.97 6.97 2o00A9 GLN 8 HE22 0.03 -0.02 -0.09 -0.04 7.69 7.57 2o00A9 ASN 9 H -0.00 -0.27 0.17 -0.55 8.53 7.87 2o00A9 ASN 9 HA -0.05 0.32 0.94 -0.75 4.76 5.21 2o00A9 ASN 9 HB2 -0.06 0.10 0.11 -0.04 2.88 2.99 2o00A9 ASN 9 HB3 -0.02 -0.06 -0.05 -0.04 2.79 2.62 2o00A9 ASN 9 HD21 -0.11 0.26 -0.06 -0.04 7.03 7.08 2o00A9 ASN 9 HD22 -0.13 -0.05 0.00 -0.04 7.74 7.52 2o00A9 ARG 10 H -0.08 -0.26 0.06 -0.55 8.46 7.63 2o00A9 ARG 10 HA -0.01 0.36 0.89 -0.75 4.34 4.82 2o00A9 ARG 10 HB2 0.31 -0.01 -0.01 -0.04 1.90 2.15 2o00A9 ARG 10 HB3 0.31 0.09 0.04 -0.04 1.80 2.20 2o00A9 ARG 10 HG2 0.13 0.10 -0.08 -0.04 1.67 1.77 2o00A9 ARG 10 HG3 0.05 0.05 -0.70 -0.04 1.67 1.04 2o00A9 ARG 10 HD2 0.07 -0.23 0.11 -0.04 3.22 3.12 2o00A9 ARG 10 HD3 0.14 0.10 0.02 -0.04 3.22 3.43 2o00A9 ARG 11 H -0.27 -0.04 0.02 -0.55 8.46 7.61 2o00A9 ARG 11 HA -2.05 0.08 0.31 -0.75 4.34 1.93 2o00A9 ARG 11 HB2 -0.35 -0.11 0.09 -0.04 1.90 1.49 2o00A9 ARG 11 HB3 -0.28 0.35 -0.09 -0.04 1.80 1.75 2o00A9 ARG 11 HG2 -0.67 -0.06 0.11 -0.04 1.67 1.01 2o00A9 ARG 11 HG3 -0.28 -0.01 0.06 -0.04 1.67 1.41 2o00A9 ARG 11 HD2 0.09 0.19 0.05 -0.04 3.22 3.50 2o00A9 ARG 11 HD3 -0.17 -0.04 -0.09 -0.04 3.22 2.88 2o00A9 MET 12 H -0.38 -0.04 -0.97 -0.55 8.47 6.53 2o00A9 MET 12 HA -0.34 0.08 0.40 -0.75 4.52 3.91 2o00A9 MET 12 HB2 -0.11 0.01 -0.14 -0.04 2.15 1.86 2o00A9 MET 12 HB3 -0.10 0.08 -0.23 -0.04 2.03 1.74 2o00A9 MET 12 HG2 0.07 -0.00 0.11 -0.04 2.63 2.76 2o00A9 MET 12 HG3 0.09 -0.04 0.01 -0.04 2.56 2.58 2o00A9 MET 12 HE3 0.04 -0.01 0.00 -0.04 2.10 2.09 2o00A9 LYS 13 H -0.78 0.50 -0.52 -0.55 8.42 7.06 2o00A9 LYS 13 HA -0.03 0.17 0.69 -0.75 4.32 4.40 2o00A9 LYS 13 HB2 0.23 0.09 0.16 -0.04 1.87 2.30 2o00A9 LYS 13 HB3 0.31 -0.04 -0.00 -0.04 1.79 2.02 2o00A9 LYS 13 HG2 -0.03 -0.06 -0.13 -0.04 1.46 1.20 2o00A9 LYS 13 HG3 0.15 -0.05 0.06 -0.04 1.46 1.59 2o00A9 LYS 13 HD2 0.07 -0.01 0.01 -0.04 1.69 1.72 2o00A9 LYS 13 HD3 0.10 -0.02 0.02 -0.04 1.68 1.74 2o00A9 LYS 13 HE2 -0.01 0.01 -0.19 -0.04 2.99 2.75 2o00A9 LYS 13 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.94 2o00A9 TRP 14 H -0.60 0.15 -0.05 -0.55 7.97 6.92 2o00A9 TRP 14 HA -0.03 0.22 0.68 -0.75 4.62 4.74 2o00A9 TRP 14 HB2 -0.04 -0.02 0.20 -0.04 3.23 3.33 2o00A9 TRP 14 HB3 -0.03 0.04 0.06 -0.04 3.23 3.25 2o00A9 TRP 14 HD1 -0.06 -0.04 0.11 -0.04 7.22 7.19 2o00A9 TRP 14 HE1 -0.09 0.00 0.04 -0.04 10.20 10.11 2o00A9 TRP 14 HE3 -0.03 -0.03 -0.02 -0.04 7.59 7.47 2o00A9 TRP 14 HZ2 -0.11 -0.01 -0.04 -0.04 7.44 7.24 2o00A9 TRP 14 HZ3 -0.03 0.02 -0.06 -0.04 7.13 7.03 2o00A9 TRP 14 HH2 -0.05 -0.07 -0.20 -0.04 7.19 6.83 2o00A9 LYS 15 H -0.16 0.41 -0.91 -0.55 8.42 7.21 2o00A9 LYS 15 HA -0.42 0.00 0.46 -0.75 4.32 3.61 2o00A9 LYS 15 HB2 -1.26 -0.17 0.09 -0.04 1.87 0.49 2o00A9 LYS 15 HB3 -0.46 0.07 -0.04 -0.04 1.79 1.33 2o00A9 LYS 15 HG2 -0.05 0.05 -0.04 -0.04 1.46 1.38 2o00A9 LYS 15 HG3 0.06 -0.05 0.08 -0.04 1.46 1.52 2o00A9 LYS 15 HD2 0.42 -0.06 0.03 -0.04 1.69 2.04 2o00A9 LYS 15 HD3 0.13 0.01 0.04 -0.04 1.68 1.82 2o00A9 LYS 15 HE2 0.06 0.01 0.13 -0.04 2.99 3.15 2o00A9 LYS 15 HE3 -0.01 0.09 0.01 -0.04 2.99 3.03 2o00A9 LYS 16 H -0.03 0.79 0.14 -0.55 8.42 8.77 2o00A9 LYS 16 HA 0.01 0.12 0.40 -0.75 4.32 4.10 2o00A9 LYS 16 HB2 0.08 0.08 0.10 -0.04 1.87 2.09 2o00A9 LYS 16 HB3 0.04 -0.04 0.07 -0.04 1.79 1.82 2o00A9 LYS 16 HG2 0.03 -0.00 -0.02 -0.04 1.46 1.43 2o00A9 LYS 16 HG3 0.04 0.02 0.05 -0.04 1.46 1.53 2o00A9 LYS 16 HD2 0.05 -0.01 0.02 -0.04 1.69 1.71 2o00A9 LYS 16 HD3 0.04 0.00 0.01 -0.04 1.68 1.68 2o00A9 LYS 16 HE2 0.09 -0.01 -0.01 -0.04 2.99 3.02 2o00A9 LYS 16 HE3 0.06 -0.01 0.01 -0.04 2.99 3.01 2o00A9 ARG 17 H -0.07 0.06 0.01 -0.55 8.46 7.90 2o00A9 ARG 17 HA -0.02 0.25 0.60 -0.75 4.34 4.42 2o00A9 ARG 17 HB2 0.01 0.02 0.19 -0.04 1.90 2.08 2o00A9 ARG 17 HB3 0.01 0.12 -0.14 -0.04 1.80 1.75 2o00A9 ARG 17 HG2 -0.00 -0.02 -0.20 -0.04 1.67 1.40 2o00A9 ARG 17 HG3 0.02 0.05 0.00 -0.04 1.67 1.70 2o00A9 ARG 17 HD2 0.02 -0.00 -0.19 -0.04 3.22 3.01 2o00A9 ARG 17 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.18 2o00A9 VAL 18 H -0.29 0.11 -0.10 -0.55 8.24 7.41 2o00A9 VAL 18 HA -0.11 0.12 0.36 -0.75 4.13 3.76 2o00A9 VAL 18 HB -0.71 -0.04 0.11 -0.04 2.12 1.43 2o00A9 VAL 18 HG13 -0.20 0.04 -0.22 -0.04 0.97 0.55 2o00A9 VAL 18 HG23 -0.27 0.04 0.02 -0.04 0.95 0.69 2o00A9 PHE 19 H -0.81 0.16 -0.11 -0.55 8.34 7.03 2o00A9 PHE 19 HA -0.01 0.09 0.23 -0.75 4.62 4.18 2o00A9 PHE 19 HB2 -0.01 0.03 -0.12 -0.04 3.15 3.01 2o00A9 PHE 19 HB3 -0.01 0.05 0.02 -0.04 3.06 3.08 2o00A9 PHE 19 HD2 -0.02 0.03 -0.04 -0.04 7.28 7.22 2o00A9 PHE 19 HE2 -0.04 0.05 0.00 -0.04 7.38 7.36 2o00A9 PHE 19 HZ -0.05 0.07 0.02 -0.04 7.32 7.32 2o00A9 ASN 20 H 0.04 -0.00 -1.25 -0.55 8.53 6.77 2o00A9 ASN 20 HA 0.07 0.07 0.56 -0.75 4.76 4.70 2o00A9 ASN 20 HB2 0.04 -0.16 0.08 -0.04 2.88 2.80 2o00A9 ASN 20 HB3 0.03 0.12 0.19 -0.04 2.79 3.09 2o00A9 ASN 20 HD21 0.03 -0.03 0.07 -0.04 7.03 7.06 2o00A9 ASN 20 HD22 0.03 -0.08 0.02 -0.04 7.74 7.66 2o00A9 ASP 21 H 0.01 0.65 0.14 -0.55 8.40 8.66 2o00A9 ASP 21 HA 0.03 -0.22 0.14 -0.75 4.63 3.82 2o00A9 ASP 21 HB2 0.04 -0.05 0.08 -0.04 2.71 2.73 2o00A9 ASP 21 HB3 0.03 0.05 0.08 -0.04 2.70 2.81 2o00A9 ALA 22 H 0.05 0.24 -1.51 -0.55 8.40 6.64 2o00A9 ALA 22 HA 0.05 0.07 0.17 -0.75 4.34 3.87 2o00A9 ALA 22 HB3 0.05 0.07 -0.03 -0.04 1.41 1.46 2o00A9 ARG 23 H 0.03 -0.28 -0.82 -0.55 8.46 6.84 2o00A9 ARG 23 HA 0.02 0.18 0.33 -0.75 4.34 4.12 2o00A9 ARG 23 HB2 0.02 -0.03 0.14 -0.04 1.90 1.99 2o00A9 ARG 23 HB3 0.01 0.27 -0.02 -0.04 1.80 2.02 2o00A9 ARG 23 HG2 0.02 0.13 -0.16 -0.04 1.67 1.62 2o00A9 ARG 23 HG3 0.02 -0.33 -0.27 -0.04 1.67 1.05 2o00A9 ARG 23 HD2 0.03 0.11 -0.11 -0.04 3.22 3.22 2o00A9 ARG 23 HD3 0.03 -0.11 0.03 -0.04 3.22 3.13 2o00A9 ASP 24 H 0.03 0.38 -0.13 -0.55 8.40 8.13 2o00A9 ASP 24 HA 0.03 0.13 0.32 -0.75 4.63 4.36 2o00A9 ASP 24 HB2 0.03 -0.15 -0.33 -0.04 2.71 2.21 2o00A9 ASP 24 HB3 0.03 -0.08 0.07 -0.04 2.70 2.68 2o00A9 ILE 25 H 0.03 -0.27 0.13 -0.55 8.25 7.59 2o00A9 ILE 25 HA 0.03 0.18 0.56 -0.75 4.18 4.20 2o00A9 ILE 25 HB 0.03 -0.13 -0.06 -0.04 1.89 1.69 2o00A9 ILE 25 HG12 0.03 0.08 -0.33 -0.04 1.49 1.23 2o00A9 ILE 25 HG13 0.03 0.00 -0.03 -0.04 1.21 1.17 2o00A9 ILE 25 HG23 0.03 0.03 -0.14 -0.04 0.93 0.80 2o00A9 ILE 25 HD13 0.03 0.05 0.19 -0.04 0.88 1.10 2o00A9 ILE 26 H 0.03 -0.36 0.21 -0.55 8.25 7.57 2o00A9 ILE 26 HA 0.03 0.28 0.99 -0.75 4.18 4.72 2o00A9 ILE 26 HB 0.01 -0.13 0.08 -0.04 1.89 1.82 2o00A9 ILE 26 HG12 0.02 0.06 0.00 -0.04 1.49 1.53 2o00A9 ILE 26 HG13 0.03 0.19 -0.52 -0.04 1.21 0.87 2o00A9 ILE 26 HG23 0.01 0.04 0.10 -0.04 0.93 1.04 2o00A9 ILE 26 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.81 2o00A9 GLN 27 H 0.03 0.08 0.08 -0.55 8.47 8.11 2o00A9 GLN 27 HA 0.03 -0.11 0.18 -0.75 4.36 3.70 2o00A9 GLN 27 HB2 0.04 0.09 -0.09 -0.04 2.15 2.15 2o00A9 GLN 27 HB3 0.02 0.29 0.06 -0.04 2.02 2.35 2o00A9 GLN 27 HG2 0.02 0.01 0.09 -0.04 2.40 2.47 2o00A9 GLN 27 HG3 0.02 -0.03 0.06 -0.04 2.39 2.40 2o00A9 GLN 27 HE21 0.01 -0.00 -0.00 -0.04 6.97 6.93 2o00A9 GLN 27 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.64 2o00A9 ARG 28 H 0.02 -0.39 -0.73 -0.55 8.46 6.81 2o00A9 ARG 28 HA 0.02 -0.01 0.25 -0.75 4.34 3.84 2o00A9 ARG 28 HB2 -0.02 -0.05 0.19 -0.04 1.90 1.98 2o00A9 ARG 28 HB3 0.01 0.26 0.40 -0.04 1.80 2.42 2o00A9 ARG 28 HG2 -0.00 0.08 -0.21 -0.04 1.67 1.49 2o00A9 ARG 28 HG3 -0.00 0.10 -0.57 -0.04 1.67 1.16 2o00A9 ARG 28 HD2 -0.04 -0.01 -0.20 -0.04 3.22 2.93 2o00A9 ARG 28 HD3 -0.04 -0.04 -0.02 -0.04 3.22 3.07 2o00A9 MET 29 H 0.02 -0.26 0.07 -0.55 8.47 7.75 2o00A9 MET 29 HA -0.01 0.17 0.33 -0.75 4.52 4.25 2o00A9 MET 29 HB2 0.05 0.14 0.05 -0.04 2.15 2.36 2o00A9 MET 29 HB3 0.03 -0.21 0.12 -0.04 2.03 1.93 2o00A9 MET 29 HG2 0.05 -0.19 -0.03 -0.04 2.63 2.42 2o00A9 MET 29 HG3 0.09 0.16 -0.34 -0.04 2.56 2.43 2o00A9 MET 29 HE3 0.06 0.03 -0.14 -0.04 2.10 2.01 2o00A9 HIS 30 H 0.05 -0.27 -0.70 -0.55 8.41 6.94 2o00A9 HIS 30 HA -0.00 0.13 0.26 -0.75 4.63 4.27 2o00A9 HIS 30 HB2 0.00 -0.04 -0.47 -0.04 3.26 2.71 2o00A9 HIS 30 HB3 -0.00 -0.03 0.17 -0.04 3.20 3.29 2o00A9 HIS 30 HD2 0.00 -0.02 0.11 -0.04 6.97 7.02 2o00A9 HIS 30 HE1 -0.01 -0.03 0.03 -0.04 7.75 7.70 2o00A9 LEU 31 H 0.03 -0.02 -0.06 -0.55 8.37 7.78 2o00A9 LEU 31 HA 0.05 0.08 0.33 -0.75 4.35 4.05 2o00A9 LEU 31 HB2 0.04 0.02 0.12 -0.04 1.64 1.77 2o00A9 LEU 31 HB3 0.03 -0.07 0.11 -0.04 1.64 1.67 2o00A9 LEU 31 HG 0.01 0.10 -0.23 -0.04 1.64 1.48 2o00A9 LEU 31 HD13 0.07 0.02 -0.06 -0.04 0.93 0.91 2o00A9 LEU 31 HD23 0.01 0.02 0.06 -0.04 0.89 0.94 2o00A9 ARG 32 H 0.03 0.07 0.03 -0.55 8.46 8.04 2o00A9 ARG 32 HA -0.08 0.08 0.32 -0.75 4.34 3.91 2o00A9 ARG 32 HB2 0.01 0.06 -0.36 -0.04 1.90 1.57 2o00A9 ARG 32 HB3 -0.02 -0.04 -0.06 -0.04 1.80 1.64 2o00A9 ARG 32 HG2 -0.02 -0.02 0.14 -0.04 1.67 1.74 2o00A9 ARG 32 HG3 0.02 0.05 0.12 -0.04 1.67 1.82 2o00A9 ARG 32 HD2 -0.10 -0.07 0.06 -0.04 3.22 3.08 2o00A9 ARG 32 HD3 -0.05 -0.00 0.03 -0.04 3.22 3.16 2o00A9 GLN 33 H 0.04 0.17 0.05 -0.55 8.47 8.18 2o00A9 GLN 33 HA 0.11 0.18 0.50 -0.75 4.36 4.40 2o00A9 GLN 33 HB2 0.06 -0.01 0.24 -0.04 2.15 2.39 2o00A9 GLN 33 HB3 0.04 0.07 0.12 -0.04 2.02 2.20 2o00A9 GLN 33 HG2 0.04 0.06 0.07 -0.04 2.40 2.52 2o00A9 GLN 33 HG3 0.04 -0.02 0.09 -0.04 2.39 2.46 2o00A9 GLN 33 HE21 0.04 0.04 -0.01 -0.04 6.97 7.00 2o00A9 GLN 33 HE22 0.04 0.03 0.06 -0.04 7.69 7.77 2o00A9 TYR 34 H 0.26 0.70 -0.56 -0.55 8.29 8.14 2o00A9 TYR 34 HA 0.00 0.03 0.36 -0.75 4.56 4.20 2o00A9 TYR 34 HB2 0.00 0.04 0.13 -0.04 3.06 3.20 2o00A9 TYR 34 HB3 0.01 -0.08 0.04 -0.04 2.98 2.91 2o00A9 TYR 34 HD2 0.00 -0.06 -0.12 -0.04 7.15 6.93 2o00A9 TYR 34 HE2 0.00 -0.03 -0.03 -0.04 6.85 6.75 2o00A9 GLU 35 H 0.10 0.81 -0.23 -0.55 8.60 8.74 2o00A9 GLU 35 HA -0.07 0.09 0.24 -0.75 4.29 3.80 2o00A9 GLU 35 HB2 0.04 0.10 0.12 -0.04 2.09 2.31 2o00A9 GLU 35 HB3 -0.00 -0.08 0.12 -0.04 1.99 1.98 2o00A9 GLU 35 HG2 -0.03 0.03 0.14 -0.04 2.34 2.44 2o00A9 GLU 35 HG3 0.02 0.05 0.05 -0.04 2.34 2.41 2o00A9 LEU 36 H -0.05 0.11 0.12 -0.55 8.37 8.00 2o00A9 LEU 36 HA -0.09 0.08 0.34 -0.75 4.35 3.93 2o00A9 LEU 36 HB2 -0.04 0.05 0.08 -0.04 1.64 1.69 2o00A9 LEU 36 HB3 -0.04 -0.01 0.15 -0.04 1.64 1.69 2o00A9 LEU 36 HG -0.03 -0.09 -0.08 -0.04 1.64 1.40 2o00A9 LEU 36 HD13 -0.02 0.01 -0.09 -0.04 0.93 0.80 2o00A9 LEU 36 HD23 -0.02 -0.00 0.04 -0.04 0.89 0.87 2o00A9 LEU 37 H -0.03 -0.10 -0.82 -0.55 8.37 6.87 2o00A9 LEU 37 HA -0.02 0.01 0.07 -0.75 4.35 3.66 2o00A9 LEU 37 HB2 0.00 -0.05 -0.09 -0.04 1.64 1.46 2o00A9 LEU 37 HB3 0.01 0.03 -0.02 -0.04 1.64 1.62 2o00A9 LEU 37 HG -0.01 -0.05 -0.02 -0.04 1.64 1.52 2o00A9 LEU 37 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 2o00A9 LEU 37 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85