============================================================================= 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 13.717 -19.894 -0.607 -99.200 -91.000 TRP6 6 1.020 13.845 -21.207 -2.550 -99.200 -91.000 PHE 7 1.000 14.476 -14.330 -6.663 -99.200 -91.000 TRP 14 1.040 6.672 -6.617 -3.137 -99.200 -91.000 TRP6 14 1.020 8.091 -8.300 -2.320 -99.200 -91.000 PHE 19 1.000 1.896 0.044 1.574 -99.200 -91.000 HIS 30 0.900 -2.694 -19.280 0.135 -99.200 -91.000 TYR 34 0.840 -17.484 -16.408 -5.371 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o00A2 ARG 1 HA 0.00 -0.06 0.13 -0.75 4.34 3.65 2o00A2 ARG 1 HB2 -0.14 0.02 -0.02 -0.04 1.90 1.71 2o00A2 ARG 1 HB3 -0.12 -0.04 -0.02 -0.04 1.80 1.58 2o00A2 ARG 1 HG2 0.01 0.02 0.04 -0.04 1.67 1.70 2o00A2 ARG 1 HG3 -0.37 0.08 0.02 -0.04 1.67 1.36 2o00A2 ARG 1 HD2 -0.10 0.00 0.05 -0.04 3.22 3.13 2o00A2 ARG 1 HD3 -0.05 -0.11 0.08 -0.04 3.22 3.10 2o00A2 GLN 2 H -0.08 0.10 0.08 -0.55 8.47 8.02 2o00A2 GLN 2 HA -0.14 -0.03 0.35 -0.75 4.36 3.79 2o00A2 GLN 2 HB2 -0.05 0.26 0.13 -0.04 2.15 2.45 2o00A2 GLN 2 HB3 -0.10 -0.06 0.16 -0.04 2.02 1.98 2o00A2 GLN 2 HG2 -0.09 0.00 -0.00 -0.04 2.40 2.27 2o00A2 GLN 2 HG3 -0.08 -0.03 -0.28 -0.04 2.39 1.96 2o00A2 GLN 2 HE21 -0.08 0.01 -0.02 -0.04 6.97 6.85 2o00A2 GLN 2 HE22 -0.06 0.01 -0.02 -0.04 7.69 7.58 2o00A2 ILE 3 H -0.14 0.12 -0.02 -0.55 8.25 7.66 2o00A2 ILE 3 HA -0.20 0.22 0.71 -0.75 4.18 4.15 2o00A2 ILE 3 HB 0.00 0.02 -0.00 -0.04 1.89 1.87 2o00A2 ILE 3 HG12 0.02 0.08 -0.07 -0.04 1.49 1.48 2o00A2 ILE 3 HG13 -0.03 0.02 -0.41 -0.04 1.21 0.75 2o00A2 ILE 3 HG23 0.09 0.02 0.04 -0.04 0.93 1.03 2o00A2 ILE 3 HD13 -0.03 -0.01 -0.01 -0.04 0.88 0.79 2o00A2 LYS 4 H -0.44 0.02 -0.28 -0.55 8.42 7.16 2o00A2 LYS 4 HA -2.13 0.25 0.70 -0.75 4.32 2.39 2o00A2 LYS 4 HB2 -0.32 -0.06 0.03 -0.04 1.87 1.49 2o00A2 LYS 4 HB3 -0.38 0.06 0.12 -0.04 1.79 1.54 2o00A2 LYS 4 HG2 0.05 0.07 -0.01 -0.04 1.46 1.54 2o00A2 LYS 4 HG3 -0.12 -0.07 -0.17 -0.04 1.46 1.06 2o00A2 LYS 4 HD2 -0.04 0.03 0.00 -0.04 1.69 1.64 2o00A2 LYS 4 HD3 0.03 0.03 -0.02 -0.04 1.68 1.68 2o00A2 LYS 4 HE2 -0.03 0.03 -0.01 -0.04 2.99 2.94 2o00A2 LYS 4 HE3 -0.11 -0.13 -0.01 -0.04 2.99 2.71 2o00A2 ILE 5 H -0.80 0.11 -0.59 -0.55 8.25 6.42 2o00A2 ILE 5 HA -0.16 0.19 0.55 -0.75 4.18 4.01 2o00A2 ILE 5 HB -0.10 -0.09 -0.05 -0.04 1.89 1.62 2o00A2 ILE 5 HG12 -0.27 -0.22 -0.20 -0.04 1.49 0.76 2o00A2 ILE 5 HG13 -0.10 0.14 0.02 -0.04 1.21 1.23 2o00A2 ILE 5 HG23 0.17 -0.02 -0.29 -0.04 0.93 0.75 2o00A2 ILE 5 HD13 -0.09 0.02 -0.12 -0.04 0.88 0.65 2o00A2 TRP 6 H -0.14 0.18 -0.06 -0.55 7.97 7.40 2o00A2 TRP 6 HA 0.10 0.08 0.39 -0.75 4.62 4.43 2o00A2 TRP 6 HB2 0.04 0.20 0.21 -0.04 3.23 3.64 2o00A2 TRP 6 HB3 0.06 -0.00 0.03 -0.04 3.23 3.27 2o00A2 TRP 6 HD1 0.04 -0.04 0.00 -0.04 7.22 7.18 2o00A2 TRP 6 HE1 0.01 -0.03 0.06 -0.04 10.20 10.21 2o00A2 TRP 6 HE3 -0.13 0.11 -0.16 -0.04 7.59 7.37 2o00A2 TRP 6 HZ2 -0.01 -0.03 0.00 -0.04 7.44 7.36 2o00A2 TRP 6 HZ3 -0.11 -0.01 -0.00 -0.04 7.13 6.97 2o00A2 TRP 6 HH2 -0.04 -0.04 0.01 -0.04 7.19 7.08 2o00A2 PHE 7 H 0.63 0.95 -0.08 -0.55 8.34 9.29 2o00A2 PHE 7 HA 0.14 0.13 0.55 -0.75 4.62 4.68 2o00A2 PHE 7 HB2 0.10 -0.01 0.16 -0.04 3.15 3.35 2o00A2 PHE 7 HB3 0.17 0.04 0.13 -0.04 3.06 3.35 2o00A2 PHE 7 HD2 0.05 -0.08 -0.22 -0.04 7.28 6.99 2o00A2 PHE 7 HE2 -0.03 -0.03 -0.04 -0.04 7.38 7.24 2o00A2 PHE 7 HZ -0.03 -0.02 -0.01 -0.04 7.32 7.22 2o00A2 GLN 8 H 0.26 0.05 -1.03 -0.55 8.47 7.20 2o00A2 GLN 8 HA 0.12 0.04 0.20 -0.75 4.36 3.98 2o00A2 GLN 8 HB2 -0.37 0.02 -0.53 -0.04 2.15 1.24 2o00A2 GLN 8 HB3 -0.23 -0.04 0.12 -0.04 2.02 1.83 2o00A2 GLN 8 HG2 -0.46 -0.12 0.09 -0.04 2.40 1.87 2o00A2 GLN 8 HG3 -0.36 0.16 0.25 -0.04 2.39 2.41 2o00A2 GLN 8 HE21 -0.50 -0.07 0.02 -0.04 6.97 6.38 2o00A2 GLN 8 HE22 -0.35 0.01 0.01 -0.04 7.69 7.32 2o00A2 ASN 9 H 0.21 0.35 -0.06 -0.55 8.53 8.49 2o00A2 ASN 9 HA 0.28 0.22 1.04 -0.75 4.76 5.55 2o00A2 ASN 9 HB2 0.13 -0.18 0.14 -0.04 2.88 2.92 2o00A2 ASN 9 HB3 0.11 0.09 0.17 -0.04 2.79 3.12 2o00A2 ASN 9 HD21 -0.01 0.30 0.08 -0.04 7.03 7.35 2o00A2 ASN 9 HD22 0.05 -0.04 0.04 -0.04 7.74 7.75 2o00A2 ARG 10 H 0.20 0.03 0.06 -0.55 8.46 8.20 2o00A2 ARG 10 HA -0.03 0.21 0.47 -0.75 4.34 4.23 2o00A2 ARG 10 HB2 -0.12 -0.02 0.00 -0.04 1.90 1.73 2o00A2 ARG 10 HB3 0.01 0.28 0.02 -0.04 1.80 2.07 2o00A2 ARG 10 HG2 -0.39 -0.29 -0.10 -0.04 1.67 0.84 2o00A2 ARG 10 HG3 -0.07 0.11 -0.20 -0.04 1.67 1.47 2o00A2 ARG 10 HD2 0.35 -0.17 -0.64 -0.04 3.22 2.71 2o00A2 ARG 10 HD3 0.28 0.10 -0.25 -0.04 3.22 3.31 2o00A2 ARG 11 H -0.98 0.11 0.07 -0.55 8.46 7.11 2o00A2 ARG 11 HA -1.99 0.05 0.39 -0.75 4.34 2.04 2o00A2 ARG 11 HB2 -0.21 0.01 -0.23 -0.04 1.90 1.43 2o00A2 ARG 11 HB3 -0.34 0.29 0.33 -0.04 1.80 2.04 2o00A2 ARG 11 HG2 -0.38 0.01 -0.06 -0.04 1.67 1.20 2o00A2 ARG 11 HG3 -0.53 -0.09 0.10 -0.04 1.67 1.11 2o00A2 ARG 11 HD2 -0.10 0.07 -0.04 -0.04 3.22 3.11 2o00A2 ARG 11 HD3 -0.08 -0.05 -0.01 -0.04 3.22 3.03 2o00A2 MET 12 H -0.42 0.35 -1.08 -0.55 8.47 6.77 2o00A2 MET 12 HA -0.34 0.11 0.40 -0.75 4.52 3.93 2o00A2 MET 12 HB2 -0.17 -0.00 -0.04 -0.04 2.15 1.90 2o00A2 MET 12 HB3 -0.14 0.04 0.10 -0.04 2.03 2.00 2o00A2 MET 12 HG2 -0.20 -0.04 -0.03 -0.04 2.63 2.32 2o00A2 MET 12 HG3 -0.15 0.12 0.04 -0.04 2.56 2.52 2o00A2 MET 12 HE3 -0.06 0.01 0.01 -0.04 2.10 2.02 2o00A2 LYS 13 H -0.81 -0.16 -0.84 -0.55 8.42 6.06 2o00A2 LYS 13 HA -0.06 0.25 0.65 -0.75 4.32 4.40 2o00A2 LYS 13 HB2 0.03 0.03 -0.09 -0.04 1.87 1.81 2o00A2 LYS 13 HB3 0.16 -0.13 -0.02 -0.04 1.79 1.76 2o00A2 LYS 13 HG2 0.32 0.02 -0.10 -0.04 1.46 1.66 2o00A2 LYS 13 HG3 0.25 0.04 -0.33 -0.04 1.46 1.37 2o00A2 LYS 13 HD2 0.05 0.01 -0.02 -0.04 1.69 1.69 2o00A2 LYS 13 HD3 0.09 0.03 -0.06 -0.04 1.68 1.69 2o00A2 LYS 13 HE2 0.05 0.02 -0.02 -0.04 2.99 3.00 2o00A2 LYS 13 HE3 0.08 -0.00 -0.06 -0.04 2.99 2.97 2o00A2 TRP 14 H -0.60 0.03 -0.11 -0.55 7.97 6.75 2o00A2 TRP 14 HA -0.02 0.26 0.61 -0.75 4.62 4.72 2o00A2 TRP 14 HB2 -0.03 -0.03 0.17 -0.04 3.23 3.30 2o00A2 TRP 14 HB3 -0.05 0.08 0.05 -0.04 3.23 3.27 2o00A2 TRP 14 HD1 -0.06 -0.12 0.09 -0.04 7.22 7.09 2o00A2 TRP 14 HE1 -0.07 0.04 0.06 -0.04 10.20 10.19 2o00A2 TRP 14 HE3 -0.06 0.04 -0.04 -0.04 7.59 7.49 2o00A2 TRP 14 HZ2 -0.05 0.10 0.07 -0.04 7.44 7.52 2o00A2 TRP 14 HZ3 -0.06 0.03 -0.15 -0.04 7.13 6.91 2o00A2 TRP 14 HH2 -0.04 0.10 -0.09 -0.04 7.19 7.11 2o00A2 LYS 15 H -0.08 0.45 -0.86 -0.55 8.42 7.38 2o00A2 LYS 15 HA -0.20 -0.07 0.53 -0.75 4.32 3.84 2o00A2 LYS 15 HB2 -0.16 -0.01 0.01 -0.04 1.87 1.67 2o00A2 LYS 15 HB3 -0.05 0.16 0.03 -0.04 1.79 1.89 2o00A2 LYS 15 HG2 0.11 0.03 -0.03 -0.04 1.46 1.53 2o00A2 LYS 15 HG3 0.32 -0.07 -0.16 -0.04 1.46 1.51 2o00A2 LYS 15 HD2 0.20 -0.03 -0.03 -0.04 1.69 1.80 2o00A2 LYS 15 HD3 0.00 0.02 0.01 -0.04 1.68 1.68 2o00A2 LYS 15 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 2o00A2 LYS 15 HE3 0.04 0.02 0.01 -0.04 2.99 3.02 2o00A2 LYS 16 H 0.09 -0.16 0.35 -0.55 8.42 8.14 2o00A2 LYS 16 HA 0.25 0.06 0.33 -0.75 4.32 4.21 2o00A2 LYS 16 HB2 0.10 -0.01 0.02 -0.04 1.87 1.94 2o00A2 LYS 16 HB3 0.10 0.19 0.40 -0.04 1.79 2.44 2o00A2 LYS 16 HG2 0.09 0.21 -0.52 -0.04 1.46 1.20 2o00A2 LYS 16 HG3 0.13 -0.18 -0.81 -0.04 1.46 0.56 2o00A2 LYS 16 HD2 0.11 -0.04 -0.16 -0.04 1.69 1.56 2o00A2 LYS 16 HD3 0.08 0.00 -0.15 -0.04 1.68 1.57 2o00A2 LYS 16 HE2 0.06 0.03 -0.05 -0.04 2.99 2.99 2o00A2 LYS 16 HE3 0.07 0.02 -0.08 -0.04 2.99 2.96 2o00A2 ARG 17 H 0.16 0.32 0.27 -0.55 8.46 8.65 2o00A2 ARG 17 HA 0.14 0.30 1.01 -0.75 4.34 5.04 2o00A2 ARG 17 HB2 0.10 0.03 0.13 -0.04 1.90 2.12 2o00A2 ARG 17 HB3 0.11 0.05 -0.01 -0.04 1.80 1.92 2o00A2 ARG 17 HG2 0.18 0.03 0.03 -0.04 1.67 1.86 2o00A2 ARG 17 HG3 0.34 0.07 0.15 -0.04 1.67 2.19 2o00A2 ARG 17 HD2 0.28 -0.01 -0.08 -0.04 3.22 3.38 2o00A2 ARG 17 HD3 0.15 -0.08 -0.40 -0.04 3.22 2.85 2o00A2 VAL 18 H 0.03 0.02 0.28 -0.55 8.24 8.01 2o00A2 VAL 18 HA 0.09 0.13 0.50 -0.75 4.13 4.09 2o00A2 VAL 18 HB -0.64 -0.08 0.19 -0.04 2.12 1.55 2o00A2 VAL 18 HG13 -0.29 0.02 -0.08 -0.04 0.97 0.58 2o00A2 VAL 18 HG23 -0.31 0.13 0.11 -0.04 0.95 0.83 2o00A2 PHE 19 H -0.47 0.11 -0.11 -0.55 8.34 7.31 2o00A2 PHE 19 HA 0.01 0.04 0.19 -0.75 4.62 4.11 2o00A2 PHE 19 HB2 0.01 0.08 -0.16 -0.04 3.15 3.04 2o00A2 PHE 19 HB3 0.00 0.08 -0.02 -0.04 3.06 3.09 2o00A2 PHE 19 HD2 -0.00 0.02 -0.10 -0.04 7.28 7.16 2o00A2 PHE 19 HE2 -0.03 0.03 -0.09 -0.04 7.38 7.24 2o00A2 PHE 19 HZ -0.04 0.05 -0.05 -0.04 7.32 7.24 2o00A2 ASN 20 H 0.14 0.06 -1.23 -0.55 8.53 6.95 2o00A2 ASN 20 HA 0.09 0.06 0.33 -0.75 4.76 4.49 2o00A2 ASN 20 HB2 0.10 -0.07 0.16 -0.04 2.88 3.03 2o00A2 ASN 20 HB3 0.07 -0.01 0.20 -0.04 2.79 3.01 2o00A2 ASN 20 HD21 0.05 -0.01 0.06 -0.04 7.03 7.09 2o00A2 ASN 20 HD22 0.04 -0.02 0.01 -0.04 7.74 7.74 2o00A2 ASP 21 H 0.06 0.30 0.15 -0.55 8.40 8.36 2o00A2 ASP 21 HA 0.04 0.17 0.54 -0.75 4.63 4.63 2o00A2 ASP 21 HB2 0.05 -0.02 0.15 -0.04 2.71 2.85 2o00A2 ASP 21 HB3 0.04 0.02 -0.25 -0.04 2.70 2.46 2o00A2 ALA 22 H 0.03 1.01 0.14 -0.55 8.40 9.04 2o00A2 ALA 22 HA 0.02 -0.19 0.33 -0.75 4.34 3.74 2o00A2 ALA 22 HB3 -0.05 -0.00 -0.17 -0.04 1.41 1.15 2o00A2 ARG 23 H 0.06 0.25 -1.21 -0.55 8.46 7.00 2o00A2 ARG 23 HA 0.05 0.08 0.59 -0.75 4.34 4.31 2o00A2 ARG 23 HB2 0.05 -0.09 0.13 -0.04 1.90 1.96 2o00A2 ARG 23 HB3 0.09 0.09 0.09 -0.04 1.80 2.03 2o00A2 ARG 23 HG2 0.07 0.13 0.25 -0.04 1.67 2.08 2o00A2 ARG 23 HG3 0.05 0.02 0.01 -0.04 1.67 1.71 2o00A2 ARG 23 HD2 0.04 -0.07 0.15 -0.04 3.22 3.30 2o00A2 ARG 23 HD3 0.04 -0.07 0.09 -0.04 3.22 3.23 2o00A2 ASP 24 H 0.03 0.18 -0.56 -0.55 8.40 7.50 2o00A2 ASP 24 HA 0.03 0.22 0.82 -0.75 4.63 4.94 2o00A2 ASP 24 HB2 0.03 0.07 0.06 -0.04 2.71 2.84 2o00A2 ASP 24 HB3 0.03 -0.14 0.04 -0.04 2.70 2.59 2o00A2 ILE 25 H 0.03 -0.09 0.09 -0.55 8.25 7.73 2o00A2 ILE 25 HA 0.02 0.26 0.70 -0.75 4.18 4.40 2o00A2 ILE 25 HB 0.03 -0.21 0.06 -0.04 1.89 1.74 2o00A2 ILE 25 HG12 0.03 -0.03 -0.02 -0.04 1.49 1.44 2o00A2 ILE 25 HG13 0.03 0.35 0.14 -0.04 1.21 1.69 2o00A2 ILE 25 HG23 0.02 0.02 -0.08 -0.04 0.93 0.85 2o00A2 ILE 25 HD13 0.03 0.01 -0.25 -0.04 0.88 0.63 2o00A2 ILE 26 H 0.04 -0.04 0.11 -0.55 8.25 7.81 2o00A2 ILE 26 HA 0.03 0.36 0.83 -0.75 4.18 4.65 2o00A2 ILE 26 HB 0.08 -0.31 0.14 -0.04 1.89 1.75 2o00A2 ILE 26 HG12 0.03 -0.17 -0.44 -0.04 1.49 0.88 2o00A2 ILE 26 HG13 0.03 0.13 -0.17 -0.04 1.21 1.16 2o00A2 ILE 26 HG23 0.07 0.05 0.08 -0.04 0.93 1.09 2o00A2 ILE 26 HD13 0.01 0.05 -0.03 -0.04 0.88 0.86 2o00A2 GLN 27 H 0.03 0.26 -0.10 -0.55 8.47 8.12 2o00A2 GLN 27 HA 0.04 0.06 -0.31 -0.75 4.36 3.40 2o00A2 GLN 27 HB2 0.04 0.01 -0.14 -0.04 2.15 2.02 2o00A2 GLN 27 HB3 0.06 0.19 -0.10 -0.04 2.02 2.13 2o00A2 GLN 27 HG2 0.07 -0.03 0.13 -0.04 2.40 2.53 2o00A2 GLN 27 HG3 0.10 -0.05 0.05 -0.04 2.39 2.45 2o00A2 GLN 27 HE21 0.05 -0.02 0.07 -0.04 6.97 7.03 2o00A2 GLN 27 HE22 0.02 0.04 -0.01 -0.04 7.69 7.70 2o00A2 ARG 28 H 0.04 -0.31 -0.76 -0.55 8.46 6.88 2o00A2 ARG 28 HA 0.03 -0.11 0.23 -0.75 4.34 3.73 2o00A2 ARG 28 HB2 0.02 0.29 0.19 -0.04 1.90 2.36 2o00A2 ARG 28 HB3 0.02 0.02 0.18 -0.04 1.80 1.97 2o00A2 ARG 28 HG2 0.03 -0.15 -0.05 -0.04 1.67 1.46 2o00A2 ARG 28 HG3 0.03 0.04 -0.29 -0.04 1.67 1.41 2o00A2 ARG 28 HD2 0.02 0.01 0.01 -0.04 3.22 3.21 2o00A2 ARG 28 HD3 0.02 -0.00 -0.01 -0.04 3.22 3.19 2o00A2 MET 29 H 0.05 0.05 -0.00 -0.55 8.47 8.02 2o00A2 MET 29 HA -0.02 0.27 0.95 -0.75 4.52 4.96 2o00A2 MET 29 HB2 -0.02 0.00 0.01 -0.04 2.15 2.10 2o00A2 MET 29 HB3 0.02 0.03 -0.18 -0.04 2.03 1.86 2o00A2 MET 29 HG2 0.08 0.06 0.17 -0.04 2.63 2.90 2o00A2 MET 29 HG3 0.03 0.05 -0.30 -0.04 2.56 2.29 2o00A2 MET 29 HE3 0.11 0.01 -0.05 -0.04 2.10 2.12 2o00A2 HIS 30 H 0.11 0.04 0.20 -0.55 8.41 8.22 2o00A2 HIS 30 HA 0.00 0.30 0.91 -0.75 4.63 5.09 2o00A2 HIS 30 HB2 0.01 -0.03 0.09 -0.04 3.26 3.29 2o00A2 HIS 30 HB3 0.01 -0.02 0.09 -0.04 3.20 3.23 2o00A2 HIS 30 HD2 0.00 0.05 0.00 -0.04 6.97 6.98 2o00A2 HIS 30 HE1 0.00 -0.02 0.04 -0.04 7.75 7.73 2o00A2 LEU 31 H 0.07 -0.13 -0.23 -0.55 8.37 7.53 2o00A2 LEU 31 HA 0.06 0.07 0.30 -0.75 4.35 4.03 2o00A2 LEU 31 HB2 0.04 -0.01 -0.04 -0.04 1.64 1.59 2o00A2 LEU 31 HB3 0.05 -0.06 0.05 -0.04 1.64 1.64 2o00A2 LEU 31 HG 0.05 -0.17 0.06 -0.04 1.64 1.53 2o00A2 LEU 31 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 2o00A2 LEU 31 HD23 0.05 -0.01 0.05 -0.04 0.89 0.93 2o00A2 ARG 32 H 0.07 -0.12 0.13 -0.55 8.46 7.98 2o00A2 ARG 32 HA 0.06 0.36 0.94 -0.75 4.34 4.95 2o00A2 ARG 32 HB2 0.06 -0.08 0.07 -0.04 1.90 1.91 2o00A2 ARG 32 HB3 0.10 -0.03 -0.10 -0.04 1.80 1.73 2o00A2 ARG 32 HG2 0.01 -0.01 -0.02 -0.04 1.67 1.61 2o00A2 ARG 32 HG3 0.05 0.07 0.03 -0.04 1.67 1.78 2o00A2 ARG 32 HD2 0.03 0.04 -0.05 -0.04 3.22 3.20 2o00A2 ARG 32 HD3 0.05 0.08 -0.49 -0.04 3.22 2.82 2o00A2 GLN 33 H 0.10 -0.06 0.13 -0.55 8.47 8.08 2o00A2 GLN 33 HA 0.06 -0.01 0.36 -0.75 4.36 4.02 2o00A2 GLN 33 HB2 0.03 -0.05 -0.24 -0.04 2.15 1.85 2o00A2 GLN 33 HB3 0.02 0.16 0.18 -0.04 2.02 2.34 2o00A2 GLN 33 HG2 0.00 0.06 0.01 -0.04 2.40 2.43 2o00A2 GLN 33 HG3 -0.01 -0.07 0.04 -0.04 2.39 2.31 2o00A2 GLN 33 HE21 0.02 0.03 -0.04 -0.04 6.97 6.94 2o00A2 GLN 33 HE22 0.02 0.00 0.01 -0.04 7.69 7.69 2o00A2 TYR 34 H 0.36 0.03 -0.10 -0.55 8.29 8.03 2o00A2 TYR 34 HA 0.00 0.28 0.56 -0.75 4.56 4.65 2o00A2 TYR 34 HB2 0.01 0.09 0.11 -0.04 3.06 3.22 2o00A2 TYR 34 HB3 0.01 -0.09 -0.01 -0.04 2.98 2.85 2o00A2 TYR 34 HD2 0.01 -0.03 0.03 -0.04 7.15 7.11 2o00A2 TYR 34 HE2 0.00 -0.01 -0.03 -0.04 6.85 6.77 2o00A2 GLU 35 H -0.11 0.10 -0.81 -0.55 8.60 7.23 2o00A2 GLU 35 HA -0.42 0.08 0.25 -0.75 4.29 3.45 2o00A2 GLU 35 HB2 -0.11 0.01 0.03 -0.04 2.09 1.99 2o00A2 GLU 35 HB3 -0.09 -0.04 0.07 -0.04 1.99 1.88 2o00A2 GLU 35 HG2 -0.14 0.01 0.13 -0.04 2.34 2.29 2o00A2 GLU 35 HG3 -0.13 0.03 0.04 -0.04 2.34 2.23 2o00A2 LEU 36 H -0.10 0.10 0.10 -0.55 8.37 7.92 2o00A2 LEU 36 HA -0.06 0.08 0.33 -0.75 4.35 3.94 2o00A2 LEU 36 HB2 -0.03 0.04 0.07 -0.04 1.64 1.68 2o00A2 LEU 36 HB3 -0.05 -0.01 0.14 -0.04 1.64 1.68 2o00A2 LEU 36 HG -0.04 -0.12 -0.07 -0.04 1.64 1.37 2o00A2 LEU 36 HD13 -0.02 0.01 -0.13 -0.04 0.93 0.75 2o00A2 LEU 36 HD23 -0.03 0.01 0.02 -0.04 0.89 0.84 2o00A2 LEU 37 H -0.05 -0.09 -0.85 -0.55 8.37 6.83 2o00A2 LEU 37 HA -0.01 0.00 0.06 -0.75 4.35 3.65 2o00A2 LEU 37 HB2 -0.02 -0.05 -0.10 -0.04 1.64 1.43 2o00A2 LEU 37 HB3 0.01 0.06 -0.00 -0.04 1.64 1.67 2o00A2 LEU 37 HG -0.01 -0.06 -0.03 -0.04 1.64 1.49 2o00A2 LEU 37 HD13 -0.00 0.01 0.01 -0.04 0.93 0.91 2o00A2 LEU 37 HD23 0.00 0.01 0.00 -0.04 0.89 0.86