============================================================================= 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 21.736 -12.375 -10.020 -99.200 -91.000 TRP6 6 1.020 24.023 -12.619 -10.489 -99.200 -91.000 PHE 7 1.000 16.627 -12.422 -11.832 -99.200 -91.000 TRP 14 1.040 9.942 -7.717 -6.840 -99.200 -91.000 TRP6 14 1.020 8.561 -5.841 -6.550 -99.200 -91.000 PHE 19 1.000 6.551 -12.200 -14.220 -99.200 -91.000 HIS 30 0.900 -5.870 -18.232 2.368 -99.200 -91.000 TYR 34 0.840 -15.164 -20.164 -9.012 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o00A17 ARG 1 HA -0.04 -0.10 0.21 -0.75 4.34 3.65 2o00A17 ARG 1 HB2 -0.02 0.04 0.12 -0.04 1.90 1.99 2o00A17 ARG 1 HB3 -0.03 -0.07 0.02 -0.04 1.80 1.68 2o00A17 ARG 1 HG2 -0.02 -0.01 0.02 -0.04 1.67 1.62 2o00A17 ARG 1 HG3 -0.02 -0.01 0.05 -0.04 1.67 1.65 2o00A17 ARG 1 HD2 -0.01 0.02 0.02 -0.04 3.22 3.21 2o00A17 ARG 1 HD3 -0.01 0.02 0.04 -0.04 3.22 3.22 2o00A17 GLN 2 H -0.06 0.14 -0.00 -0.55 8.47 8.00 2o00A17 GLN 2 HA -0.06 0.14 0.76 -0.75 4.36 4.44 2o00A17 GLN 2 HB2 -0.05 0.01 0.10 -0.04 2.15 2.18 2o00A17 GLN 2 HB3 -0.04 -0.00 0.16 -0.04 2.02 2.10 2o00A17 GLN 2 HG2 -0.04 0.25 -0.17 -0.04 2.40 2.41 2o00A17 GLN 2 HG3 -0.03 0.03 -0.41 -0.04 2.39 1.94 2o00A17 GLN 2 HE21 -0.03 0.03 0.01 -0.04 6.97 6.94 2o00A17 GLN 2 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 2o00A17 ILE 3 H -0.13 0.15 -0.00 -0.55 8.25 7.72 2o00A17 ILE 3 HA -0.17 0.29 0.73 -0.75 4.18 4.28 2o00A17 ILE 3 HB -0.42 -0.09 0.04 -0.04 1.89 1.39 2o00A17 ILE 3 HG12 -0.15 0.10 0.02 -0.04 1.49 1.42 2o00A17 ILE 3 HG13 -0.12 -0.12 -0.03 -0.04 1.21 0.89 2o00A17 ILE 3 HG23 -0.30 0.04 0.08 -0.04 0.93 0.71 2o00A17 ILE 3 HD13 -0.13 -0.02 -0.00 -0.04 0.88 0.69 2o00A17 LYS 4 H -0.11 0.10 -0.31 -0.55 8.42 7.54 2o00A17 LYS 4 HA -0.05 0.17 0.05 -0.75 4.32 3.73 2o00A17 LYS 4 HB2 -0.11 0.21 -0.44 -0.04 1.87 1.48 2o00A17 LYS 4 HB3 -0.05 -0.06 -0.18 -0.04 1.79 1.46 2o00A17 LYS 4 HG2 -0.02 -0.01 -0.04 -0.04 1.46 1.34 2o00A17 LYS 4 HG3 -0.02 0.27 -0.01 -0.04 1.46 1.67 2o00A17 LYS 4 HD2 -0.04 -0.01 -0.13 -0.04 1.69 1.47 2o00A17 LYS 4 HD3 -0.08 -0.05 -0.46 -0.04 1.68 1.05 2o00A17 LYS 4 HE2 -0.03 -0.01 -0.07 -0.04 2.99 2.83 2o00A17 LYS 4 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 2o00A17 ILE 5 H -0.25 -0.03 -0.53 -0.55 8.25 6.89 2o00A17 ILE 5 HA -0.60 0.08 0.17 -0.75 4.18 3.07 2o00A17 ILE 5 HB 0.08 -0.00 -0.22 -0.04 1.89 1.70 2o00A17 ILE 5 HG12 0.01 0.05 0.01 -0.04 1.49 1.52 2o00A17 ILE 5 HG13 -0.08 -0.12 -0.03 -0.04 1.21 0.94 2o00A17 ILE 5 HG23 0.43 0.01 0.07 -0.04 0.93 1.41 2o00A17 ILE 5 HD13 0.05 0.03 -0.04 -0.04 0.88 0.88 2o00A17 TRP 6 H -0.55 0.21 -0.68 -0.55 7.97 6.40 2o00A17 TRP 6 HA -0.10 0.06 0.34 -0.75 4.62 4.16 2o00A17 TRP 6 HB2 -0.78 -0.01 0.20 -0.04 3.23 2.60 2o00A17 TRP 6 HB3 -0.28 0.03 0.06 -0.04 3.23 3.00 2o00A17 TRP 6 HD1 0.13 0.22 -0.27 -0.04 7.22 7.26 2o00A17 TRP 6 HE1 0.09 0.02 -0.07 -0.04 10.20 10.20 2o00A17 TRP 6 HE3 -0.09 0.03 0.00 -0.04 7.59 7.49 2o00A17 TRP 6 HZ2 0.02 0.01 -0.02 -0.04 7.44 7.40 2o00A17 TRP 6 HZ3 -0.03 0.02 -0.00 -0.04 7.13 7.08 2o00A17 TRP 6 HH2 -0.01 0.01 -0.01 -0.04 7.19 7.15 2o00A17 PHE 7 H 0.00 0.31 0.56 -0.55 8.34 8.67 2o00A17 PHE 7 HA 0.16 0.02 0.39 -0.75 4.62 4.44 2o00A17 PHE 7 HB2 0.21 -0.01 0.00 -0.04 3.15 3.31 2o00A17 PHE 7 HB3 0.16 0.09 -0.03 -0.04 3.06 3.24 2o00A17 PHE 7 HD2 0.23 0.10 0.17 -0.04 7.28 7.73 2o00A17 PHE 7 HE2 0.05 -0.04 0.04 -0.04 7.38 7.39 2o00A17 PHE 7 HZ -0.05 -0.02 0.03 -0.04 7.32 7.24 2o00A17 GLN 8 H 0.19 0.41 -1.24 -0.55 8.47 7.29 2o00A17 GLN 8 HA 0.19 0.01 0.73 -0.75 4.36 4.54 2o00A17 GLN 8 HB2 0.12 0.00 -0.48 -0.04 2.15 1.75 2o00A17 GLN 8 HB3 0.03 -0.24 -0.31 -0.04 2.02 1.45 2o00A17 GLN 8 HG2 0.05 -0.03 0.06 -0.04 2.40 2.43 2o00A17 GLN 8 HG3 0.11 0.02 -0.07 -0.04 2.39 2.41 2o00A17 GLN 8 HE21 0.06 0.02 -0.10 -0.04 6.97 6.91 2o00A17 GLN 8 HE22 0.00 0.03 -0.06 -0.04 7.69 7.62 2o00A17 ASN 9 H 0.10 0.97 -0.21 -0.55 8.53 8.83 2o00A17 ASN 9 HA 0.01 0.07 0.65 -0.75 4.76 4.74 2o00A17 ASN 9 HB2 0.03 0.21 0.25 -0.04 2.88 3.33 2o00A17 ASN 9 HB3 0.04 -0.05 0.22 -0.04 2.79 2.96 2o00A17 ASN 9 HD21 -0.01 -0.02 0.02 -0.04 7.03 6.99 2o00A17 ASN 9 HD22 0.01 -0.00 0.10 -0.04 7.74 7.80 2o00A17 ARG 10 H 0.08 0.03 -0.82 -0.55 8.46 7.20 2o00A17 ARG 10 HA 0.05 0.15 0.45 -0.75 4.34 4.23 2o00A17 ARG 10 HB2 0.06 -0.07 -0.08 -0.04 1.90 1.77 2o00A17 ARG 10 HB3 0.06 0.20 -0.10 -0.04 1.80 1.91 2o00A17 ARG 10 HG2 0.15 -0.25 -0.33 -0.04 1.67 1.20 2o00A17 ARG 10 HG3 0.09 0.14 -0.16 -0.04 1.67 1.70 2o00A17 ARG 10 HD2 0.12 -0.25 -0.58 -0.04 3.22 2.47 2o00A17 ARG 10 HD3 0.16 0.17 -0.07 -0.04 3.22 3.43 2o00A17 ARG 11 H 0.15 0.17 -0.12 -0.55 8.46 8.11 2o00A17 ARG 11 HA 0.20 0.05 0.37 -0.75 4.34 4.20 2o00A17 ARG 11 HB2 0.05 0.04 -0.11 -0.04 1.90 1.84 2o00A17 ARG 11 HB3 0.07 0.24 0.14 -0.04 1.80 2.21 2o00A17 ARG 11 HG2 0.08 0.03 -0.18 -0.04 1.67 1.55 2o00A17 ARG 11 HG3 0.04 -0.05 0.01 -0.04 1.67 1.63 2o00A17 ARG 11 HD2 -0.02 -0.00 -0.01 -0.04 3.22 3.15 2o00A17 ARG 11 HD3 0.01 0.03 -0.03 -0.04 3.22 3.19 2o00A17 MET 12 H 0.10 1.11 0.07 -0.55 8.47 9.20 2o00A17 MET 12 HA 0.15 0.05 0.32 -0.75 4.52 4.29 2o00A17 MET 12 HB2 0.06 0.11 0.08 -0.04 2.15 2.37 2o00A17 MET 12 HB3 0.05 -0.01 -0.01 -0.04 2.03 2.01 2o00A17 MET 12 HG2 0.04 -0.01 0.05 -0.04 2.63 2.67 2o00A17 MET 12 HG3 0.07 -0.01 0.09 -0.04 2.56 2.66 2o00A17 MET 12 HE3 0.04 -0.01 0.01 -0.04 2.10 2.10 2o00A17 LYS 13 H 0.17 -0.11 -1.43 -0.55 8.42 6.50 2o00A17 LYS 13 HA -0.19 0.10 0.40 -0.75 4.32 3.88 2o00A17 LYS 13 HB2 -0.02 0.07 -0.44 -0.04 1.87 1.44 2o00A17 LYS 13 HB3 -0.02 -0.03 0.08 -0.04 1.79 1.79 2o00A17 LYS 13 HG2 -0.11 -0.02 0.02 -0.04 1.46 1.30 2o00A17 LYS 13 HG3 -0.26 -0.09 0.01 -0.04 1.46 1.07 2o00A17 LYS 13 HD2 -0.08 0.28 0.11 -0.04 1.69 1.96 2o00A17 LYS 13 HD3 -0.09 -0.03 0.00 -0.04 1.68 1.53 2o00A17 LYS 13 HE2 -0.15 -0.00 0.01 -0.04 2.99 2.81 2o00A17 LYS 13 HE3 -0.28 -0.11 -0.01 -0.04 2.99 2.55 2o00A17 TRP 14 H 0.37 0.32 -0.03 -0.55 7.97 8.08 2o00A17 TRP 14 HA 0.09 0.51 0.52 -0.75 4.62 4.98 2o00A17 TRP 14 HB2 0.05 0.02 0.05 -0.04 3.23 3.31 2o00A17 TRP 14 HB3 0.03 0.04 0.14 -0.04 3.23 3.40 2o00A17 TRP 14 HD1 -0.01 -0.04 0.05 -0.04 7.22 7.18 2o00A17 TRP 14 HE1 -0.03 0.03 -0.26 -0.04 10.20 9.90 2o00A17 TRP 14 HE3 -0.00 0.37 0.10 -0.04 7.59 8.02 2o00A17 TRP 14 HZ2 -0.03 0.01 -0.05 -0.04 7.44 7.33 2o00A17 TRP 14 HZ3 -0.01 0.07 -0.04 -0.04 7.13 7.10 2o00A17 TRP 14 HH2 -0.02 0.05 -0.04 -0.04 7.19 7.14 2o00A17 LYS 15 H 0.00 0.96 -0.07 -0.55 8.42 8.76 2o00A17 LYS 15 HA -0.34 -0.18 0.34 -0.75 4.32 3.38 2o00A17 LYS 15 HB2 -0.01 -0.02 0.06 -0.04 1.87 1.86 2o00A17 LYS 15 HB3 -0.06 0.06 0.11 -0.04 1.79 1.86 2o00A17 LYS 15 HG2 0.34 -0.02 0.26 -0.04 1.46 1.99 2o00A17 LYS 15 HG3 0.30 -0.02 0.09 -0.04 1.46 1.79 2o00A17 LYS 15 HD2 0.06 -0.02 0.06 -0.04 1.69 1.75 2o00A17 LYS 15 HD3 0.11 0.13 0.12 -0.04 1.68 1.99 2o00A17 LYS 15 HE2 0.08 0.03 0.01 -0.04 2.99 3.06 2o00A17 LYS 15 HE3 0.19 -0.04 0.04 -0.04 2.99 3.14 2o00A17 LYS 16 H -0.23 -0.29 0.35 -0.55 8.42 7.69 2o00A17 LYS 16 HA -0.09 0.04 0.38 -0.75 4.32 3.90 2o00A17 LYS 16 HB2 -0.89 0.14 0.43 -0.04 1.87 1.50 2o00A17 LYS 16 HB3 -0.05 0.03 -0.42 -0.04 1.79 1.31 2o00A17 LYS 16 HG2 0.00 -0.02 -0.20 -0.04 1.46 1.21 2o00A17 LYS 16 HG3 -0.14 -0.04 0.03 -0.04 1.46 1.27 2o00A17 LYS 16 HD2 -0.49 0.02 0.03 -0.04 1.69 1.21 2o00A17 LYS 16 HD3 -0.08 -0.02 -0.01 -0.04 1.68 1.53 2o00A17 LYS 16 HE2 -0.33 -0.02 0.06 -0.04 2.99 2.66 2o00A17 LYS 16 HE3 -1.39 0.03 0.08 -0.04 2.99 1.67 2o00A17 ARG 17 H -0.02 0.37 0.30 -0.55 8.46 8.56 2o00A17 ARG 17 HA 0.14 0.27 0.95 -0.75 4.34 4.95 2o00A17 ARG 17 HB2 0.70 0.07 0.04 -0.04 1.90 2.67 2o00A17 ARG 17 HB3 0.32 0.00 0.16 -0.04 1.80 2.24 2o00A17 ARG 17 HG2 0.12 0.12 -0.45 -0.04 1.67 1.42 2o00A17 ARG 17 HG3 0.19 0.03 -0.10 -0.04 1.67 1.74 2o00A17 ARG 17 HD2 0.10 0.01 0.03 -0.04 3.22 3.32 2o00A17 ARG 17 HD3 0.10 -0.00 0.06 -0.04 3.22 3.33 2o00A17 VAL 18 H -0.45 -0.08 0.14 -0.55 8.24 7.30 2o00A17 VAL 18 HA -0.47 0.17 0.36 -0.75 4.13 3.43 2o00A17 VAL 18 HB -1.06 0.03 -0.04 -0.04 2.12 1.01 2o00A17 VAL 18 HG13 -1.19 0.00 0.02 -0.04 0.97 -0.24 2o00A17 VAL 18 HG23 -0.57 0.05 -0.14 -0.04 0.95 0.25 2o00A17 PHE 19 H -0.72 0.09 -0.13 -0.55 8.34 7.03 2o00A17 PHE 19 HA -0.05 0.11 0.26 -0.75 4.62 4.18 2o00A17 PHE 19 HB2 -0.03 0.04 -0.13 -0.04 3.15 2.99 2o00A17 PHE 19 HB3 -0.03 0.08 0.02 -0.04 3.06 3.08 2o00A17 PHE 19 HD2 -0.06 0.05 -0.06 -0.04 7.28 7.16 2o00A17 PHE 19 HE2 -0.06 0.04 -0.04 -0.04 7.38 7.27 2o00A17 PHE 19 HZ -0.05 0.05 -0.03 -0.04 7.32 7.25 2o00A17 ASN 20 H 0.10 0.06 -1.16 -0.55 8.53 6.99 2o00A17 ASN 20 HA 0.09 0.16 0.45 -0.75 4.76 4.70 2o00A17 ASN 20 HB2 0.12 -0.07 0.04 -0.04 2.88 2.93 2o00A17 ASN 20 HB3 0.13 0.16 0.02 -0.04 2.79 3.06 2o00A17 ASN 20 HD21 0.08 0.02 0.07 -0.04 7.03 7.16 2o00A17 ASN 20 HD22 0.05 -0.00 0.07 -0.04 7.74 7.82 2o00A17 ASP 21 H 0.13 0.54 0.13 -0.55 8.40 8.66 2o00A17 ASP 21 HA 0.12 -0.15 0.55 -0.75 4.63 4.39 2o00A17 ASP 21 HB2 0.43 0.06 0.12 -0.04 2.71 3.28 2o00A17 ASP 21 HB3 0.31 0.01 0.15 -0.04 2.70 3.13 2o00A17 ALA 22 H 0.05 0.14 -1.10 -0.55 8.40 6.94 2o00A17 ALA 22 HA -0.02 0.04 0.21 -0.75 4.34 3.82 2o00A17 ALA 22 HB3 0.03 0.04 -0.03 -0.04 1.41 1.42 2o00A17 ARG 23 H 0.05 -0.28 -0.71 -0.55 8.46 6.97 2o00A17 ARG 23 HA 0.05 0.14 0.22 -0.75 4.34 4.00 2o00A17 ARG 23 HB2 0.03 0.01 -0.43 -0.04 1.90 1.47 2o00A17 ARG 23 HB3 0.03 -0.07 0.19 -0.04 1.80 1.92 2o00A17 ARG 23 HG2 0.02 0.23 0.30 -0.04 1.67 2.18 2o00A17 ARG 23 HG3 0.02 -0.07 0.11 -0.04 1.67 1.69 2o00A17 ARG 23 HD2 0.03 -0.05 0.05 -0.04 3.22 3.21 2o00A17 ARG 23 HD3 0.04 0.01 0.03 -0.04 3.22 3.27 2o00A17 ASP 24 H 0.06 0.04 -0.06 -0.55 8.40 7.90 2o00A17 ASP 24 HA 0.04 0.26 0.63 -0.75 4.63 4.80 2o00A17 ASP 24 HB2 0.04 -0.02 -0.16 -0.04 2.71 2.54 2o00A17 ASP 24 HB3 0.05 -0.33 0.12 -0.04 2.70 2.50 2o00A17 ILE 25 H 0.06 -0.04 0.25 -0.55 8.25 7.97 2o00A17 ILE 25 HA 0.06 0.11 0.39 -0.75 4.18 3.99 2o00A17 ILE 25 HB 0.04 0.15 -0.35 -0.04 1.89 1.69 2o00A17 ILE 25 HG12 0.02 0.00 0.09 -0.04 1.49 1.56 2o00A17 ILE 25 HG13 0.03 -0.03 0.13 -0.04 1.21 1.30 2o00A17 ILE 25 HG23 0.03 -0.03 -0.12 -0.04 0.93 0.77 2o00A17 ILE 25 HD13 0.03 -0.05 0.10 -0.04 0.88 0.92 2o00A17 ILE 26 H 0.04 -0.18 0.22 -0.55 8.25 7.78 2o00A17 ILE 26 HA 0.05 0.27 0.81 -0.75 4.18 4.56 2o00A17 ILE 26 HB 0.02 -0.10 0.02 -0.04 1.89 1.79 2o00A17 ILE 26 HG12 0.02 0.06 -0.01 -0.04 1.49 1.52 2o00A17 ILE 26 HG13 0.04 0.21 -0.60 -0.04 1.21 0.81 2o00A17 ILE 26 HG23 0.01 0.03 0.08 -0.04 0.93 1.01 2o00A17 ILE 26 HD13 0.01 0.00 -0.05 -0.04 0.88 0.80 2o00A17 GLN 27 H 0.05 0.08 0.27 -0.55 8.47 8.33 2o00A17 GLN 27 HA 0.05 -0.03 0.39 -0.75 4.36 4.01 2o00A17 GLN 27 HB2 0.06 0.14 0.19 -0.04 2.15 2.50 2o00A17 GLN 27 HB3 0.04 0.23 0.07 -0.04 2.02 2.31 2o00A17 GLN 27 HG2 0.03 -0.02 0.16 -0.04 2.40 2.53 2o00A17 GLN 27 HG3 0.04 -0.07 0.20 -0.04 2.39 2.52 2o00A17 GLN 27 HE21 0.02 -0.04 0.05 -0.04 6.97 6.97 2o00A17 GLN 27 HE22 0.02 -0.03 0.03 -0.04 7.69 7.67 2o00A17 ARG 28 H 0.03 -0.34 -0.64 -0.55 8.46 6.96 2o00A17 ARG 28 HA 0.03 -0.01 0.26 -0.75 4.34 3.86 2o00A17 ARG 28 HB2 0.01 0.01 0.13 -0.04 1.90 2.01 2o00A17 ARG 28 HB3 0.02 0.25 0.28 -0.04 1.80 2.31 2o00A17 ARG 28 HG2 0.01 0.05 -0.19 -0.04 1.67 1.49 2o00A17 ARG 28 HG3 0.01 0.17 -0.44 -0.04 1.67 1.37 2o00A17 ARG 28 HD2 -0.02 -0.03 -0.23 -0.04 3.22 2.90 2o00A17 ARG 28 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.14 2o00A17 MET 29 H 0.03 -0.17 0.05 -0.55 8.47 7.84 2o00A17 MET 29 HA -0.00 0.12 0.30 -0.75 4.52 4.19 2o00A17 MET 29 HB2 0.05 0.13 0.04 -0.04 2.15 2.32 2o00A17 MET 29 HB3 0.04 -0.24 0.04 -0.04 2.03 1.83 2o00A17 MET 29 HG2 0.07 -0.19 -0.11 -0.04 2.63 2.36 2o00A17 MET 29 HG3 0.13 0.15 -0.44 -0.04 2.56 2.36 2o00A17 MET 29 HE3 0.06 0.02 -0.08 -0.04 2.10 2.05 2o00A17 HIS 30 H 0.08 -0.26 -0.77 -0.55 8.41 6.92 2o00A17 HIS 30 HA 0.02 0.18 0.36 -0.75 4.63 4.44 2o00A17 HIS 30 HB2 0.02 -0.09 -0.45 -0.04 3.26 2.70 2o00A17 HIS 30 HB3 0.02 -0.03 0.11 -0.04 3.20 3.25 2o00A17 HIS 30 HD2 0.01 -0.04 0.03 -0.04 6.97 6.93 2o00A17 HIS 30 HE1 0.01 -0.03 0.02 -0.04 7.75 7.71 2o00A17 LEU 31 H 0.06 0.03 -0.08 -0.55 8.37 7.83 2o00A17 LEU 31 HA 0.08 0.23 0.78 -0.75 4.35 4.69 2o00A17 LEU 31 HB2 0.05 -0.12 0.06 -0.04 1.64 1.59 2o00A17 LEU 31 HB3 0.05 -0.04 0.17 -0.04 1.64 1.78 2o00A17 LEU 31 HG 0.06 -0.02 -0.12 -0.04 1.64 1.51 2o00A17 LEU 31 HD13 0.04 0.02 -0.05 -0.04 0.93 0.91 2o00A17 LEU 31 HD23 0.05 0.01 0.05 -0.04 0.89 0.96 2o00A17 ARG 32 H 0.06 0.11 0.15 -0.55 8.46 8.24 2o00A17 ARG 32 HA 0.07 0.02 0.35 -0.75 4.34 4.03 2o00A17 ARG 32 HB2 0.04 -0.03 -0.27 -0.04 1.90 1.59 2o00A17 ARG 32 HB3 0.06 0.19 0.40 -0.04 1.80 2.42 2o00A17 ARG 32 HG2 0.04 0.02 0.12 -0.04 1.67 1.81 2o00A17 ARG 32 HG3 0.05 -0.08 0.18 -0.04 1.67 1.77 2o00A17 ARG 32 HD2 -0.02 -0.02 0.05 -0.04 3.22 3.19 2o00A17 ARG 32 HD3 0.01 0.00 0.02 -0.04 3.22 3.21 2o00A17 GLN 33 H 0.09 0.05 -0.08 -0.55 8.47 7.98 2o00A17 GLN 33 HA 0.10 0.21 0.84 -0.75 4.36 4.75 2o00A17 GLN 33 HB2 0.05 -0.02 0.10 -0.04 2.15 2.24 2o00A17 GLN 33 HB3 0.02 0.07 0.21 -0.04 2.02 2.28 2o00A17 GLN 33 HG2 0.03 0.00 -0.01 -0.04 2.40 2.39 2o00A17 GLN 33 HG3 0.06 0.04 -0.12 -0.04 2.39 2.33 2o00A17 GLN 33 HE21 0.15 0.26 0.04 -0.04 6.97 7.38 2o00A17 GLN 33 HE22 0.06 -0.08 -0.02 -0.04 7.69 7.61 2o00A17 TYR 34 H 0.41 0.26 -0.44 -0.55 8.29 7.97 2o00A17 TYR 34 HA 0.01 0.09 0.38 -0.75 4.56 4.29 2o00A17 TYR 34 HB2 0.01 0.03 0.08 -0.04 3.06 3.14 2o00A17 TYR 34 HB3 0.01 -0.04 0.03 -0.04 2.98 2.95 2o00A17 TYR 34 HD2 0.01 0.05 -0.04 -0.04 7.15 7.13 2o00A17 TYR 34 HE2 0.01 0.02 -0.03 -0.04 6.85 6.80 2o00A17 GLU 35 H -0.27 -0.00 -0.55 -0.55 8.60 7.23 2o00A17 GLU 35 HA -0.59 0.11 0.50 -0.75 4.29 3.55 2o00A17 GLU 35 HB2 -0.31 0.00 0.05 -0.04 2.09 1.79 2o00A17 GLU 35 HB3 -0.18 0.05 -0.08 -0.04 1.99 1.74 2o00A17 GLU 35 HG2 -0.51 0.01 0.03 -0.04 2.34 1.84 2o00A17 GLU 35 HG3 -0.24 0.03 0.01 -0.04 2.34 2.10 2o00A17 LEU 36 H -0.16 0.14 0.07 -0.55 8.37 7.88 2o00A17 LEU 36 HA -0.06 0.01 0.38 -0.75 4.35 3.92 2o00A17 LEU 36 HB2 -0.04 -0.03 0.07 -0.04 1.64 1.59 2o00A17 LEU 36 HB3 -0.06 -0.07 -0.42 -0.04 1.64 1.05 2o00A17 LEU 36 HG -0.04 0.05 0.07 -0.04 1.64 1.67 2o00A17 LEU 36 HD13 -0.02 -0.03 -0.10 -0.04 0.93 0.74 2o00A17 LEU 36 HD23 -0.03 -0.05 0.00 -0.04 0.89 0.77 2o00A17 LEU 37 H -0.08 0.41 -1.19 -0.55 8.37 6.97 2o00A17 LEU 37 HA -0.02 0.06 0.12 -0.75 4.35 3.76 2o00A17 LEU 37 HB2 -0.02 0.24 -0.06 -0.04 1.64 1.76 2o00A17 LEU 37 HB3 0.01 -0.04 0.03 -0.04 1.64 1.60 2o00A17 LEU 37 HG 0.00 0.05 -0.02 -0.04 1.64 1.63 2o00A17 LEU 37 HD13 0.04 -0.02 0.01 -0.04 0.93 0.92 2o00A17 LEU 37 HD23 0.01 -0.01 0.01 -0.04 0.89 0.85