============================================================================= 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 24.098 8.651 -3.205 -99.200 -91.000 TRP6 6 1.020 25.577 8.564 -1.383 -99.200 -91.000 PHE 7 1.000 26.726 -0.932 -3.726 -99.200 -91.000 TRP 14 1.040 12.094 -0.559 -13.217 -99.200 -91.000 TRP6 14 1.020 14.048 -0.638 -11.918 -99.200 -91.000 PHE 19 1.000 5.403 -6.548 -3.497 -99.200 -91.000 HIS 30 0.900 -14.325 -10.744 -12.534 -99.200 -91.000 TYR 34 0.840 -13.633 -21.586 -5.134 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o00A22 ARG 1 HA -0.04 -0.10 0.18 -0.75 4.34 3.64 2o00A22 ARG 1 HB2 -0.03 0.02 0.03 -0.04 1.90 1.88 2o00A22 ARG 1 HB3 -0.04 0.03 -0.12 -0.04 1.80 1.63 2o00A22 ARG 1 HG2 -0.03 0.01 -0.01 -0.04 1.67 1.61 2o00A22 ARG 1 HG3 -0.03 -0.09 0.07 -0.04 1.67 1.58 2o00A22 ARG 1 HD2 -0.02 0.01 0.02 -0.04 3.22 3.19 2o00A22 ARG 1 HD3 -0.02 0.02 0.00 -0.04 3.22 3.19 2o00A22 GLN 2 H -0.06 0.10 0.08 -0.55 8.47 8.04 2o00A22 GLN 2 HA -0.13 -0.06 0.36 -0.75 4.36 3.78 2o00A22 GLN 2 HB2 -0.11 -0.00 0.20 -0.04 2.15 2.20 2o00A22 GLN 2 HB3 -0.08 0.00 0.07 -0.04 2.02 1.98 2o00A22 GLN 2 HG2 -0.05 -0.15 -0.63 -0.04 2.40 1.52 2o00A22 GLN 2 HG3 -0.07 0.32 -0.33 -0.04 2.39 2.27 2o00A22 GLN 2 HE21 -0.05 0.04 -0.00 -0.04 6.97 6.92 2o00A22 GLN 2 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.60 2o00A22 ILE 3 H -0.13 0.09 -0.19 -0.55 8.25 7.47 2o00A22 ILE 3 HA -0.18 0.26 0.68 -0.75 4.18 4.20 2o00A22 ILE 3 HB -0.02 -0.03 -0.02 -0.04 1.89 1.78 2o00A22 ILE 3 HG12 -0.02 0.06 -0.07 -0.04 1.49 1.42 2o00A22 ILE 3 HG13 -0.06 0.19 -0.48 -0.04 1.21 0.82 2o00A22 ILE 3 HG23 0.00 0.01 0.04 -0.04 0.93 0.94 2o00A22 ILE 3 HD13 -0.03 -0.04 -0.06 -0.04 0.88 0.71 2o00A22 LYS 4 H -0.40 0.03 -0.28 -0.55 8.42 7.21 2o00A22 LYS 4 HA -2.24 0.22 0.71 -0.75 4.32 2.25 2o00A22 LYS 4 HB2 -0.65 0.04 0.13 -0.04 1.87 1.36 2o00A22 LYS 4 HB3 -0.29 -0.00 0.02 -0.04 1.79 1.47 2o00A22 LYS 4 HG2 -0.40 0.05 -0.30 -0.04 1.46 0.77 2o00A22 LYS 4 HG3 -0.23 0.04 -0.04 -0.04 1.46 1.20 2o00A22 LYS 4 HD2 -0.16 -0.03 0.01 -0.04 1.69 1.47 2o00A22 LYS 4 HD3 -0.17 -0.06 -0.00 -0.04 1.68 1.41 2o00A22 LYS 4 HE2 -0.08 0.03 -0.02 -0.04 2.99 2.88 2o00A22 LYS 4 HE3 -0.06 0.03 -0.00 -0.04 2.99 2.92 2o00A22 ILE 5 H -0.58 0.24 -0.66 -0.55 8.25 6.71 2o00A22 ILE 5 HA -0.26 0.16 0.63 -0.75 4.18 3.96 2o00A22 ILE 5 HB -0.16 0.17 0.01 -0.04 1.89 1.86 2o00A22 ILE 5 HG12 -0.17 0.01 -0.18 -0.04 1.49 1.10 2o00A22 ILE 5 HG13 -0.24 -0.17 -0.17 -0.04 1.21 0.59 2o00A22 ILE 5 HG23 -0.03 0.00 -0.10 -0.04 0.93 0.77 2o00A22 ILE 5 HD13 -0.08 0.02 0.01 -0.04 0.88 0.79 2o00A22 TRP 6 H -0.78 0.28 -0.71 -0.55 7.97 6.20 2o00A22 TRP 6 HA 0.04 0.10 0.31 -0.75 4.62 4.32 2o00A22 TRP 6 HB2 0.09 0.00 -0.03 -0.04 3.23 3.25 2o00A22 TRP 6 HB3 0.05 0.02 0.07 -0.04 3.23 3.33 2o00A22 TRP 6 HD1 0.02 -0.01 0.04 -0.04 7.22 7.22 2o00A22 TRP 6 HE1 0.01 -0.02 0.06 -0.04 10.20 10.21 2o00A22 TRP 6 HE3 0.06 -0.09 0.02 -0.04 7.59 7.53 2o00A22 TRP 6 HZ2 0.01 -0.02 0.01 -0.04 7.44 7.40 2o00A22 TRP 6 HZ3 0.01 -0.03 0.07 -0.04 7.13 7.14 2o00A22 TRP 6 HH2 0.01 -0.03 0.05 -0.04 7.19 7.18 2o00A22 PHE 7 H 0.40 0.11 -0.43 -0.55 8.34 7.85 2o00A22 PHE 7 HA 0.13 0.14 0.56 -0.75 4.62 4.69 2o00A22 PHE 7 HB2 0.19 -0.02 0.05 -0.04 3.15 3.33 2o00A22 PHE 7 HB3 0.10 0.02 0.07 -0.04 3.06 3.21 2o00A22 PHE 7 HD2 0.07 0.00 0.05 -0.04 7.28 7.36 2o00A22 PHE 7 HE2 0.04 -0.00 0.02 -0.04 7.38 7.40 2o00A22 PHE 7 HZ 0.04 -0.00 0.01 -0.04 7.32 7.32 2o00A22 GLN 8 H 0.05 0.31 -0.72 -0.55 8.47 7.57 2o00A22 GLN 8 HA -0.07 -0.04 0.25 -0.75 4.36 3.74 2o00A22 GLN 8 HB2 0.04 0.02 -0.49 -0.04 2.15 1.69 2o00A22 GLN 8 HB3 -0.01 -0.04 0.18 -0.04 2.02 2.11 2o00A22 GLN 8 HG2 -0.02 -0.10 0.12 -0.04 2.40 2.36 2o00A22 GLN 8 HG3 -0.09 0.08 0.22 -0.04 2.39 2.57 2o00A22 GLN 8 HE21 0.01 0.01 0.06 -0.04 6.97 7.00 2o00A22 GLN 8 HE22 0.06 -0.04 0.03 -0.04 7.69 7.70 2o00A22 ASN 9 H 0.02 0.24 0.04 -0.55 8.53 8.28 2o00A22 ASN 9 HA -0.02 0.13 0.96 -0.75 4.76 5.07 2o00A22 ASN 9 HB2 0.02 0.06 0.02 -0.04 2.88 2.93 2o00A22 ASN 9 HB3 0.00 -0.02 0.11 -0.04 2.79 2.85 2o00A22 ASN 9 HD21 -0.05 0.19 -0.48 -0.04 7.03 6.65 2o00A22 ASN 9 HD22 -0.08 0.05 0.03 -0.04 7.74 7.70 2o00A22 ARG 10 H -0.00 -0.05 0.11 -0.55 8.46 7.97 2o00A22 ARG 10 HA -0.12 0.18 0.48 -0.75 4.34 4.13 2o00A22 ARG 10 HB2 0.37 0.00 0.02 -0.04 1.90 2.26 2o00A22 ARG 10 HB3 0.10 0.23 0.04 -0.04 1.80 2.13 2o00A22 ARG 10 HG2 0.19 -0.11 -0.03 -0.04 1.67 1.68 2o00A22 ARG 10 HG3 0.18 0.07 -0.10 -0.04 1.67 1.78 2o00A22 ARG 10 HD2 0.03 -0.18 -0.39 -0.04 3.22 2.64 2o00A22 ARG 10 HD3 0.00 0.10 -0.15 -0.04 3.22 3.12 2o00A22 ARG 11 H 0.10 0.14 0.12 -0.55 8.46 8.27 2o00A22 ARG 11 HA 0.51 0.10 0.39 -0.75 4.34 4.59 2o00A22 ARG 11 HB2 0.14 0.01 0.11 -0.04 1.90 2.12 2o00A22 ARG 11 HB3 0.08 0.08 0.00 -0.04 1.80 1.92 2o00A22 ARG 11 HG2 0.10 0.04 0.02 -0.04 1.67 1.79 2o00A22 ARG 11 HG3 0.20 -0.01 0.12 -0.04 1.67 1.94 2o00A22 ARG 11 HD2 0.11 0.02 0.02 -0.04 3.22 3.34 2o00A22 ARG 11 HD3 0.15 -0.03 0.02 -0.04 3.22 3.32 2o00A22 MET 12 H -0.09 -0.09 -0.62 -0.55 8.47 7.13 2o00A22 MET 12 HA -0.06 0.37 0.50 -0.75 4.52 4.57 2o00A22 MET 12 HB2 -0.08 0.06 0.12 -0.04 2.15 2.21 2o00A22 MET 12 HB3 -0.06 -0.00 0.05 -0.04 2.03 1.97 2o00A22 MET 12 HG2 -0.10 -0.15 -0.13 -0.04 2.63 2.21 2o00A22 MET 12 HG3 -0.19 0.07 -0.41 -0.04 2.56 1.99 2o00A22 MET 12 HE3 -0.07 0.01 -0.09 -0.04 2.10 1.91 2o00A22 LYS 13 H -0.48 0.26 -0.64 -0.55 8.42 7.00 2o00A22 LYS 13 HA -0.41 0.19 0.77 -0.75 4.32 4.11 2o00A22 LYS 13 HB2 -1.33 0.27 0.16 -0.04 1.87 0.93 2o00A22 LYS 13 HB3 -2.13 -0.04 0.05 -0.04 1.79 -0.37 2o00A22 LYS 13 HG2 -0.40 0.02 -0.02 -0.04 1.46 1.02 2o00A22 LYS 13 HG3 -0.52 0.01 0.01 -0.04 1.46 0.91 2o00A22 LYS 13 HD2 -0.28 0.00 -0.01 -0.04 1.69 1.37 2o00A22 LYS 13 HD3 -0.62 -0.02 -0.06 -0.04 1.68 0.94 2o00A22 LYS 13 HE2 -0.19 -0.02 -0.01 -0.04 2.99 2.73 2o00A22 LYS 13 HE3 -0.32 -0.01 0.08 -0.04 2.99 2.69 2o00A22 TRP 14 H -0.53 0.18 0.00 -0.55 7.97 7.07 2o00A22 TRP 14 HA -0.04 0.16 0.69 -0.75 4.62 4.67 2o00A22 TRP 14 HB2 -0.04 0.02 0.22 -0.04 3.23 3.39 2o00A22 TRP 14 HB3 -0.03 0.02 0.14 -0.04 3.23 3.31 2o00A22 TRP 14 HD1 -0.02 0.02 -0.02 -0.04 7.22 7.16 2o00A22 TRP 14 HE1 -0.01 0.02 -0.01 -0.04 10.20 10.16 2o00A22 TRP 14 HE3 -0.03 0.02 0.02 -0.04 7.59 7.56 2o00A22 TRP 14 HZ2 -0.01 0.01 0.00 -0.04 7.44 7.41 2o00A22 TRP 14 HZ3 -0.02 -0.17 -0.44 -0.04 7.13 6.46 2o00A22 TRP 14 HH2 -0.01 -0.04 -0.06 -0.04 7.19 7.03 2o00A22 LYS 15 H -0.05 0.27 -1.09 -0.55 8.42 7.00 2o00A22 LYS 15 HA -0.09 -0.18 0.39 -0.75 4.32 3.69 2o00A22 LYS 15 HB2 0.11 0.11 -0.30 -0.04 1.87 1.76 2o00A22 LYS 15 HB3 0.03 0.20 0.18 -0.04 1.79 2.15 2o00A22 LYS 15 HG2 -0.26 -0.15 -0.00 -0.04 1.46 1.01 2o00A22 LYS 15 HG3 -0.20 0.01 0.16 -0.04 1.46 1.40 2o00A22 LYS 15 HD2 0.06 0.03 0.01 -0.04 1.69 1.75 2o00A22 LYS 15 HD3 0.05 -0.04 0.00 -0.04 1.68 1.65 2o00A22 LYS 15 HE2 0.04 -0.02 0.04 -0.04 2.99 3.01 2o00A22 LYS 15 HE3 0.08 0.04 0.04 -0.04 2.99 3.11 2o00A22 LYS 16 H -0.08 -0.08 0.12 -0.55 8.42 7.83 2o00A22 LYS 16 HA -0.05 0.31 0.98 -0.75 4.32 4.80 2o00A22 LYS 16 HB2 -0.08 0.20 -0.03 -0.04 1.87 1.92 2o00A22 LYS 16 HB3 -0.06 -0.07 0.08 -0.04 1.79 1.69 2o00A22 LYS 16 HG2 -0.04 -0.02 -0.03 -0.04 1.46 1.32 2o00A22 LYS 16 HG3 -0.04 -0.02 0.03 -0.04 1.46 1.40 2o00A22 LYS 16 HD2 -0.07 0.16 0.07 -0.04 1.69 1.81 2o00A22 LYS 16 HD3 -0.05 -0.02 0.03 -0.04 1.68 1.60 2o00A22 LYS 16 HE2 -0.03 -0.04 0.08 -0.04 2.99 2.95 2o00A22 LYS 16 HE3 -0.04 0.03 0.12 -0.04 2.99 3.06 2o00A22 ARG 17 H -0.08 -0.11 0.17 -0.55 8.46 7.88 2o00A22 ARG 17 HA -0.02 0.22 0.49 -0.75 4.34 4.27 2o00A22 ARG 17 HB2 -0.00 -0.00 0.18 -0.04 1.90 2.03 2o00A22 ARG 17 HB3 -0.01 0.21 -0.14 -0.04 1.80 1.82 2o00A22 ARG 17 HG2 -0.03 0.06 -0.11 -0.04 1.67 1.55 2o00A22 ARG 17 HG3 -0.03 -0.06 -0.20 -0.04 1.67 1.34 2o00A22 ARG 17 HD2 -0.01 -0.07 -0.03 -0.04 3.22 3.07 2o00A22 ARG 17 HD3 -0.00 0.06 -0.01 -0.04 3.22 3.22 2o00A22 VAL 18 H -0.21 0.08 0.10 -0.55 8.24 7.67 2o00A22 VAL 18 HA -0.10 0.10 0.41 -0.75 4.13 3.79 2o00A22 VAL 18 HB -0.33 0.10 0.04 -0.04 2.12 1.89 2o00A22 VAL 18 HG13 -0.11 0.03 0.04 -0.04 0.97 0.90 2o00A22 VAL 18 HG23 -0.76 0.00 0.09 -0.04 0.95 0.24 2o00A22 PHE 19 H -0.78 0.16 -0.08 -0.55 8.34 7.08 2o00A22 PHE 19 HA 0.01 0.05 0.29 -0.75 4.62 4.22 2o00A22 PHE 19 HB2 0.01 0.04 -0.11 -0.04 3.15 3.05 2o00A22 PHE 19 HB3 0.01 0.07 0.03 -0.04 3.06 3.13 2o00A22 PHE 19 HD2 0.01 0.03 -0.02 -0.04 7.28 7.25 2o00A22 PHE 19 HE2 0.02 0.04 -0.01 -0.04 7.38 7.39 2o00A22 PHE 19 HZ 0.02 0.04 0.00 -0.04 7.32 7.34 2o00A22 ASN 20 H 0.04 0.12 -1.11 -0.55 8.53 7.03 2o00A22 ASN 20 HA 0.07 0.11 0.54 -0.75 4.76 4.72 2o00A22 ASN 20 HB2 0.04 -0.16 0.12 -0.04 2.88 2.84 2o00A22 ASN 20 HB3 0.01 0.03 0.15 -0.04 2.79 2.94 2o00A22 ASN 20 HD21 0.01 -0.02 0.03 -0.04 7.03 7.01 2o00A22 ASN 20 HD22 0.02 0.01 0.00 -0.04 7.74 7.73 2o00A22 ASP 21 H 0.00 0.54 0.24 -0.55 8.40 8.63 2o00A22 ASP 21 HA 0.01 0.06 0.31 -0.75 4.63 4.26 2o00A22 ASP 21 HB2 -0.01 0.05 0.19 -0.04 2.71 2.89 2o00A22 ASP 21 HB3 0.00 -0.04 -0.01 -0.04 2.70 2.61 2o00A22 ALA 22 H 0.04 0.61 -0.18 -0.55 8.40 8.32 2o00A22 ALA 22 HA 0.03 -0.16 0.44 -0.75 4.34 3.90 2o00A22 ALA 22 HB3 0.07 0.04 0.02 -0.04 1.41 1.50 2o00A22 ARG 23 H 0.05 0.41 -0.88 -0.55 8.46 7.48 2o00A22 ARG 23 HA 0.04 0.03 0.68 -0.75 4.34 4.34 2o00A22 ARG 23 HB2 0.05 0.14 0.36 -0.04 1.90 2.41 2o00A22 ARG 23 HB3 0.03 -0.07 0.29 -0.04 1.80 2.02 2o00A22 ARG 23 HG2 0.03 -0.06 0.06 -0.04 1.67 1.66 2o00A22 ARG 23 HG3 0.05 -0.07 -0.02 -0.04 1.67 1.59 2o00A22 ARG 23 HD2 0.06 -0.04 0.05 -0.04 3.22 3.26 2o00A22 ARG 23 HD3 0.04 -0.08 0.02 -0.04 3.22 3.16 2o00A22 ASP 24 H 0.03 0.06 -0.46 -0.55 8.40 7.48 2o00A22 ASP 24 HA 0.02 0.22 0.88 -0.75 4.63 5.00 2o00A22 ASP 24 HB2 0.02 0.32 0.07 -0.04 2.71 3.08 2o00A22 ASP 24 HB3 0.01 -0.09 0.07 -0.04 2.70 2.65 2o00A22 ILE 25 H 0.02 0.04 0.18 -0.55 8.25 7.94 2o00A22 ILE 25 HA 0.03 0.06 0.36 -0.75 4.18 3.87 2o00A22 ILE 25 HB -0.00 -0.01 0.21 -0.04 1.89 2.05 2o00A22 ILE 25 HG12 -0.01 0.05 -0.12 -0.04 1.49 1.37 2o00A22 ILE 25 HG13 0.01 -0.09 -0.86 -0.04 1.21 0.22 2o00A22 ILE 25 HG23 0.02 -0.00 0.18 -0.04 0.93 1.09 2o00A22 ILE 25 HD13 -0.00 0.01 -0.14 -0.04 0.88 0.70 2o00A22 ILE 26 H 0.03 0.00 0.29 -0.55 8.25 8.02 2o00A22 ILE 26 HA 0.03 0.27 1.02 -0.75 4.18 4.75 2o00A22 ILE 26 HB 0.02 0.05 -0.01 -0.04 1.89 1.91 2o00A22 ILE 26 HG12 0.02 -0.12 0.20 -0.04 1.49 1.55 2o00A22 ILE 26 HG13 0.01 0.07 -0.06 -0.04 1.21 1.19 2o00A22 ILE 26 HG23 0.01 0.04 -0.03 -0.04 0.93 0.92 2o00A22 ILE 26 HD13 0.01 0.03 -0.12 -0.04 0.88 0.75 2o00A22 GLN 27 H 0.03 0.11 0.29 -0.55 8.47 8.36 2o00A22 GLN 27 HA 0.03 0.08 0.37 -0.75 4.36 4.09 2o00A22 GLN 27 HB2 0.04 -0.06 0.35 -0.04 2.15 2.44 2o00A22 GLN 27 HB3 0.04 0.06 0.14 -0.04 2.02 2.21 2o00A22 GLN 27 HG2 0.04 0.01 0.19 -0.04 2.40 2.59 2o00A22 GLN 27 HG3 0.05 -0.02 0.06 -0.04 2.39 2.44 2o00A22 GLN 27 HE21 0.04 -0.01 -0.02 -0.04 6.97 6.95 2o00A22 GLN 27 HE22 0.03 -0.00 -0.03 -0.04 7.69 7.64 2o00A22 ARG 28 H 0.04 -0.17 -1.05 -0.55 8.46 6.72 2o00A22 ARG 28 HA 0.02 0.30 0.94 -0.75 4.34 4.84 2o00A22 ARG 28 HB2 0.05 -0.04 -0.07 -0.04 1.90 1.80 2o00A22 ARG 28 HB3 0.02 -0.08 0.13 -0.04 1.80 1.83 2o00A22 ARG 28 HG2 0.02 0.14 -0.19 -0.04 1.67 1.60 2o00A22 ARG 28 HG3 0.03 -0.05 -0.25 -0.04 1.67 1.36 2o00A22 ARG 28 HD2 0.03 -0.03 -0.05 -0.04 3.22 3.14 2o00A22 ARG 28 HD3 0.02 0.00 -0.03 -0.04 3.22 3.16 2o00A22 MET 29 H 0.04 0.99 0.04 -0.55 8.47 8.99 2o00A22 MET 29 HA 0.05 0.01 0.39 -0.75 4.52 4.22 2o00A22 MET 29 HB2 0.04 0.01 0.17 -0.04 2.15 2.33 2o00A22 MET 29 HB3 0.03 0.00 0.06 -0.04 2.03 2.07 2o00A22 MET 29 HG2 0.02 -0.13 -0.82 -0.04 2.63 1.65 2o00A22 MET 29 HG3 0.02 0.21 -0.39 -0.04 2.56 2.37 2o00A22 MET 29 HE3 -0.00 -0.00 -0.08 -0.04 2.10 1.98 2o00A22 HIS 30 H 0.11 -0.20 -0.79 -0.55 8.41 6.98 2o00A22 HIS 30 HA 0.01 -0.09 0.22 -0.75 4.63 4.01 2o00A22 HIS 30 HB2 0.01 -0.08 -0.17 -0.04 3.26 2.98 2o00A22 HIS 30 HB3 0.01 0.20 0.28 -0.04 3.20 3.64 2o00A22 HIS 30 HD2 0.01 -0.03 0.07 -0.04 6.97 6.97 2o00A22 HIS 30 HE1 0.02 -0.04 0.01 -0.04 7.75 7.69 2o00A22 LEU 31 H 0.02 -0.08 -0.03 -0.55 8.37 7.72 2o00A22 LEU 31 HA -0.05 0.13 0.29 -0.75 4.35 3.96 2o00A22 LEU 31 HB2 -0.04 -0.02 0.17 -0.04 1.64 1.72 2o00A22 LEU 31 HB3 -0.01 0.12 0.19 -0.04 1.64 1.89 2o00A22 LEU 31 HG -0.04 -0.06 -0.22 -0.04 1.64 1.28 2o00A22 LEU 31 HD13 -0.08 0.01 0.10 -0.04 0.93 0.92 2o00A22 LEU 31 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 2o00A22 ARG 32 H -0.07 0.06 0.12 -0.55 8.46 8.01 2o00A22 ARG 32 HA -0.09 0.15 0.35 -0.75 4.34 4.00 2o00A22 ARG 32 HB2 -0.08 0.03 0.14 -0.04 1.90 1.95 2o00A22 ARG 32 HB3 -0.11 -0.16 0.13 -0.04 1.80 1.62 2o00A22 ARG 32 HG2 -0.05 -0.02 -0.03 -0.04 1.67 1.52 2o00A22 ARG 32 HG3 0.01 0.03 -0.28 -0.04 1.67 1.39 2o00A22 ARG 32 HD2 -0.04 -0.01 0.02 -0.04 3.22 3.15 2o00A22 ARG 32 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.16 2o00A22 GLN 33 H -0.03 -0.01 -0.10 -0.55 8.47 7.78 2o00A22 GLN 33 HA 0.08 -0.04 0.26 -0.75 4.36 3.91 2o00A22 GLN 33 HB2 -0.05 0.18 -0.56 -0.04 2.15 1.67 2o00A22 GLN 33 HB3 0.02 0.08 0.26 -0.04 2.02 2.34 2o00A22 GLN 33 HG2 0.08 0.01 0.02 -0.04 2.40 2.46 2o00A22 GLN 33 HG3 0.07 -0.06 0.01 -0.04 2.39 2.36 2o00A22 GLN 33 HE21 0.11 -0.06 -0.04 -0.04 6.97 6.93 2o00A22 GLN 33 HE22 0.10 0.03 -0.02 -0.04 7.69 7.75 2o00A22 TYR 34 H 0.30 0.04 -0.09 -0.55 8.29 7.99 2o00A22 TYR 34 HA -0.01 0.20 0.51 -0.75 4.56 4.50 2o00A22 TYR 34 HB2 -0.01 0.07 0.12 -0.04 3.06 3.20 2o00A22 TYR 34 HB3 -0.02 -0.06 0.02 -0.04 2.98 2.88 2o00A22 TYR 34 HD2 -0.01 -0.05 -0.14 -0.04 7.15 6.91 2o00A22 TYR 34 HE2 -0.00 -0.01 -0.06 -0.04 6.85 6.74 2o00A22 GLU 35 H 0.10 0.31 -0.76 -0.55 8.60 7.70 2o00A22 GLU 35 HA -0.09 0.08 0.24 -0.75 4.29 3.77 2o00A22 GLU 35 HB2 0.05 0.07 0.03 -0.04 2.09 2.20 2o00A22 GLU 35 HB3 0.00 -0.06 0.09 -0.04 1.99 1.98 2o00A22 GLU 35 HG2 -0.02 -0.01 0.12 -0.04 2.34 2.39 2o00A22 GLU 35 HG3 0.03 0.03 0.02 -0.04 2.34 2.38 2o00A22 LEU 36 H -0.05 0.12 0.10 -0.55 8.37 8.00 2o00A22 LEU 36 HA -0.09 0.09 0.33 -0.75 4.35 3.93 2o00A22 LEU 36 HB2 -0.03 0.05 0.09 -0.04 1.64 1.70 2o00A22 LEU 36 HB3 -0.04 -0.02 0.13 -0.04 1.64 1.68 2o00A22 LEU 36 HG -0.01 0.02 -0.01 -0.04 1.64 1.59 2o00A22 LEU 36 HD13 -0.01 -0.06 0.02 -0.04 0.93 0.84 2o00A22 LEU 36 HD23 -0.01 0.01 -0.33 -0.04 0.89 0.51 2o00A22 LEU 37 H -0.02 -0.10 -0.89 -0.55 8.37 6.81 2o00A22 LEU 37 HA -0.01 0.01 0.06 -0.75 4.35 3.66 2o00A22 LEU 37 HB2 0.01 -0.05 -0.09 -0.04 1.64 1.47 2o00A22 LEU 37 HB3 0.01 0.05 -0.02 -0.04 1.64 1.65 2o00A22 LEU 37 HG 0.01 -0.06 -0.02 -0.04 1.64 1.53 2o00A22 LEU 37 HD13 0.03 0.02 0.03 -0.04 0.93 0.97 2o00A22 LEU 37 HD23 0.01 0.00 0.00 -0.04 0.89 0.87