============================================================================= 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 16.984 -16.679 -8.795 -99.200 -91.000 TRP6 6 1.020 18.665 -17.219 -7.247 -99.200 -91.000 PHE 7 1.000 18.394 -14.927 -1.491 -99.200 -91.000 TRP 14 1.040 8.453 -0.671 -4.750 -99.200 -91.000 TRP6 14 1.020 10.374 -1.650 -5.680 -99.200 -91.000 PHE 19 1.000 4.855 -0.899 -1.118 -99.200 -91.000 HIS 30 0.900 -0.026 -16.458 -8.122 -99.200 -91.000 TYR 34 0.840 -6.941 -21.344 -0.560 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o00A16 ARG 1 HA 0.06 -0.02 0.14 -0.75 4.34 3.77 2o00A16 ARG 1 HB2 0.05 0.03 0.06 -0.04 1.90 2.00 2o00A16 ARG 1 HB3 0.06 -0.06 0.17 -0.04 1.80 1.93 2o00A16 ARG 1 HG2 0.03 -0.01 -0.01 -0.04 1.67 1.64 2o00A16 ARG 1 HG3 0.03 0.01 0.01 -0.04 1.67 1.68 2o00A16 ARG 1 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 2o00A16 ARG 1 HD3 0.02 0.01 -0.00 -0.04 3.22 3.21 2o00A16 GLN 2 H 0.13 0.23 0.01 -0.55 8.47 8.29 2o00A16 GLN 2 HA 0.43 0.09 0.93 -0.75 4.36 5.06 2o00A16 GLN 2 HB2 0.48 -0.05 0.19 -0.04 2.15 2.73 2o00A16 GLN 2 HB3 0.26 0.07 0.07 -0.04 2.02 2.38 2o00A16 GLN 2 HG2 0.11 0.08 0.09 -0.04 2.40 2.64 2o00A16 GLN 2 HG3 0.15 0.00 0.15 -0.04 2.39 2.65 2o00A16 GLN 2 HE21 0.06 0.02 0.04 -0.04 6.97 7.05 2o00A16 GLN 2 HE22 0.04 0.01 0.03 -0.04 7.69 7.73 2o00A16 ILE 3 H 0.04 0.34 -0.23 -0.55 8.25 7.85 2o00A16 ILE 3 HA 0.04 0.22 0.60 -0.75 4.18 4.30 2o00A16 ILE 3 HB -0.05 0.00 0.04 -0.04 1.89 1.84 2o00A16 ILE 3 HG12 0.01 0.08 -0.12 -0.04 1.49 1.43 2o00A16 ILE 3 HG13 0.01 0.06 -0.05 -0.04 1.21 1.19 2o00A16 ILE 3 HG23 -0.01 0.02 0.06 -0.04 0.93 0.97 2o00A16 ILE 3 HD13 0.06 -0.00 -0.40 -0.04 0.88 0.50 2o00A16 LYS 4 H -0.11 0.03 -0.72 -0.55 8.42 7.06 2o00A16 LYS 4 HA -0.79 0.03 0.26 -0.75 4.32 3.06 2o00A16 LYS 4 HB2 -0.04 0.02 -0.38 -0.04 1.87 1.43 2o00A16 LYS 4 HB3 -0.24 0.15 0.31 -0.04 1.79 1.96 2o00A16 LYS 4 HG2 -0.37 -0.04 0.16 -0.04 1.46 1.17 2o00A16 LYS 4 HG3 0.23 -0.01 0.05 -0.04 1.46 1.69 2o00A16 LYS 4 HD2 0.05 -0.01 0.02 -0.04 1.69 1.71 2o00A16 LYS 4 HD3 -0.00 0.03 0.01 -0.04 1.68 1.67 2o00A16 LYS 4 HE2 -0.19 -0.01 0.04 -0.04 2.99 2.78 2o00A16 LYS 4 HE3 -0.07 -0.02 0.02 -0.04 2.99 2.89 2o00A16 ILE 5 H -0.49 0.00 -0.32 -0.55 8.25 6.90 2o00A16 ILE 5 HA -0.45 0.26 0.77 -0.75 4.18 4.00 2o00A16 ILE 5 HB -0.12 0.05 -0.11 -0.04 1.89 1.67 2o00A16 ILE 5 HG12 -0.24 -0.01 -0.51 -0.04 1.49 0.68 2o00A16 ILE 5 HG13 -0.11 0.05 -0.12 -0.04 1.21 0.98 2o00A16 ILE 5 HG23 -0.08 0.03 -0.12 -0.04 0.93 0.73 2o00A16 ILE 5 HD13 -0.15 0.02 -0.11 -0.04 0.88 0.60 2o00A16 TRP 6 H -1.09 -0.01 -0.16 -0.55 7.97 6.17 2o00A16 TRP 6 HA 0.05 0.13 0.36 -0.75 4.62 4.41 2o00A16 TRP 6 HB2 0.04 0.09 -0.05 -0.04 3.23 3.26 2o00A16 TRP 6 HB3 0.03 0.09 0.07 -0.04 3.23 3.38 2o00A16 TRP 6 HD1 0.04 -0.04 0.11 -0.04 7.22 7.29 2o00A16 TRP 6 HE1 0.04 0.15 -0.01 -0.04 10.20 10.34 2o00A16 TRP 6 HE3 0.33 -0.03 -0.05 -0.04 7.59 7.80 2o00A16 TRP 6 HZ2 0.04 0.04 0.02 -0.04 7.44 7.51 2o00A16 TRP 6 HZ3 0.34 0.03 -0.02 -0.04 7.13 7.44 2o00A16 TRP 6 HH2 0.06 0.03 0.01 -0.04 7.19 7.25 2o00A16 PHE 7 H 0.57 0.09 -0.37 -0.55 8.34 8.07 2o00A16 PHE 7 HA 0.21 0.04 0.31 -0.75 4.62 4.42 2o00A16 PHE 7 HB2 0.00 -0.03 -0.01 -0.04 3.15 3.08 2o00A16 PHE 7 HB3 0.02 0.07 -0.10 -0.04 3.06 3.00 2o00A16 PHE 7 HD2 0.39 -0.01 -0.02 -0.04 7.28 7.59 2o00A16 PHE 7 HE2 0.13 0.00 -0.01 -0.04 7.38 7.47 2o00A16 PHE 7 HZ 0.08 0.00 -0.00 -0.04 7.32 7.36 2o00A16 GLN 8 H 0.09 0.35 -0.31 -0.55 8.47 8.05 2o00A16 GLN 8 HA 0.08 0.15 0.90 -0.75 4.36 4.74 2o00A16 GLN 8 HB2 0.06 -0.04 -0.06 -0.04 2.15 2.07 2o00A16 GLN 8 HB3 0.01 0.01 0.05 -0.04 2.02 2.04 2o00A16 GLN 8 HG2 0.03 0.02 0.07 -0.04 2.40 2.49 2o00A16 GLN 8 HG3 0.03 -0.01 0.03 -0.04 2.39 2.40 2o00A16 GLN 8 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 2o00A16 GLN 8 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 2o00A16 ASN 9 H 0.10 0.73 -0.25 -0.55 8.53 8.57 2o00A16 ASN 9 HA 0.05 -0.05 0.16 -0.75 4.76 4.17 2o00A16 ASN 9 HB2 0.12 0.29 0.21 -0.04 2.88 3.46 2o00A16 ASN 9 HB3 0.09 -0.35 0.12 -0.04 2.79 2.62 2o00A16 ASN 9 HD21 0.10 -0.23 -0.12 -0.04 7.03 6.74 2o00A16 ASN 9 HD22 0.11 0.87 0.21 -0.04 7.74 8.89 2o00A16 ARG 10 H 0.11 -0.14 -0.07 -0.55 8.46 7.80 2o00A16 ARG 10 HA 0.24 0.17 0.28 -0.75 4.34 4.27 2o00A16 ARG 10 HB2 0.14 -0.06 0.07 -0.04 1.90 2.01 2o00A16 ARG 10 HB3 0.10 0.33 0.30 -0.04 1.80 2.49 2o00A16 ARG 10 HG2 0.10 -0.08 -0.17 -0.04 1.67 1.47 2o00A16 ARG 10 HG3 0.03 0.02 -0.13 -0.04 1.67 1.55 2o00A16 ARG 10 HD2 0.05 0.37 -0.40 -0.04 3.22 3.20 2o00A16 ARG 10 HD3 0.08 -0.24 -0.40 -0.04 3.22 2.61 2o00A16 ARG 11 H 0.12 0.11 0.07 -0.55 8.46 8.20 2o00A16 ARG 11 HA 0.21 0.15 0.44 -0.75 4.34 4.39 2o00A16 ARG 11 HB2 0.09 0.02 0.06 -0.04 1.90 2.03 2o00A16 ARG 11 HB3 0.07 0.05 -0.00 -0.04 1.80 1.88 2o00A16 ARG 11 HG2 0.07 0.02 0.08 -0.04 1.67 1.80 2o00A16 ARG 11 HG3 0.11 0.06 0.01 -0.04 1.67 1.81 2o00A16 ARG 11 HD2 0.07 0.00 0.01 -0.04 3.22 3.26 2o00A16 ARG 11 HD3 0.07 0.01 -0.00 -0.04 3.22 3.25 2o00A16 MET 12 H 0.08 0.00 -0.80 -0.55 8.47 7.20 2o00A16 MET 12 HA -0.02 0.21 0.54 -0.75 4.52 4.50 2o00A16 MET 12 HB2 0.01 -0.04 -0.02 -0.04 2.15 2.06 2o00A16 MET 12 HB3 -0.02 0.02 0.18 -0.04 2.03 2.17 2o00A16 MET 12 HG2 0.01 -0.08 -0.09 -0.04 2.63 2.43 2o00A16 MET 12 HG3 0.04 0.12 0.08 -0.04 2.56 2.76 2o00A16 MET 12 HE3 -0.04 -0.02 0.01 -0.04 2.10 2.01 2o00A16 LYS 13 H -0.09 0.08 -1.00 -0.55 8.42 6.84 2o00A16 LYS 13 HA -0.38 0.16 0.58 -0.75 4.32 3.94 2o00A16 LYS 13 HB2 -0.77 0.05 -0.34 -0.04 1.87 0.76 2o00A16 LYS 13 HB3 -2.22 -0.06 0.06 -0.04 1.79 -0.47 2o00A16 LYS 13 HG2 -0.52 -0.01 0.10 -0.04 1.46 0.99 2o00A16 LYS 13 HG3 -0.58 0.04 -0.00 -0.04 1.46 0.88 2o00A16 LYS 13 HD2 -1.65 0.02 -0.03 -0.04 1.69 -0.01 2o00A16 LYS 13 HD3 -1.19 -0.07 -0.12 -0.04 1.68 0.26 2o00A16 LYS 13 HE2 -0.34 0.03 -0.00 -0.04 2.99 2.64 2o00A16 LYS 13 HE3 -0.32 -0.00 -0.02 -0.04 2.99 2.61 2o00A16 TRP 14 H -0.22 0.31 0.04 -0.55 7.97 7.55 2o00A16 TRP 14 HA -2.05 0.04 0.55 -0.75 4.62 2.40 2o00A16 TRP 14 HB2 -0.26 0.07 0.21 -0.04 3.23 3.21 2o00A16 TRP 14 HB3 -0.60 -0.00 0.17 -0.04 3.23 2.76 2o00A16 TRP 14 HD1 -0.35 -0.01 0.02 -0.04 7.22 6.84 2o00A16 TRP 14 HE1 -0.09 0.02 0.00 -0.04 10.20 10.09 2o00A16 TRP 14 HE3 -0.14 0.06 0.14 -0.04 7.59 7.61 2o00A16 TRP 14 HZ2 -0.06 0.01 0.01 -0.04 7.44 7.35 2o00A16 TRP 14 HZ3 -0.06 0.08 0.14 -0.04 7.13 7.24 2o00A16 TRP 14 HH2 -0.05 0.02 0.02 -0.04 7.19 7.14 2o00A16 LYS 15 H -0.03 0.66 -0.33 -0.55 8.42 8.17 2o00A16 LYS 15 HA 0.25 -0.11 0.20 -0.75 4.32 3.90 2o00A16 LYS 15 HB2 0.13 0.13 -0.30 -0.04 1.87 1.79 2o00A16 LYS 15 HB3 0.07 0.34 0.05 -0.04 1.79 2.21 2o00A16 LYS 15 HG2 0.11 -0.12 0.00 -0.04 1.46 1.41 2o00A16 LYS 15 HG3 0.10 0.02 0.04 -0.04 1.46 1.57 2o00A16 LYS 15 HD2 0.05 -0.02 0.02 -0.04 1.69 1.70 2o00A16 LYS 15 HD3 0.05 0.08 0.09 -0.04 1.68 1.86 2o00A16 LYS 15 HE2 0.06 -0.06 -0.09 -0.04 2.99 2.86 2o00A16 LYS 15 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 2o00A16 LYS 16 H 0.38 -0.03 0.20 -0.55 8.42 8.41 2o00A16 LYS 16 HA 0.06 0.27 0.72 -0.75 4.32 4.62 2o00A16 LYS 16 HB2 0.19 -0.15 0.18 -0.04 1.87 2.05 2o00A16 LYS 16 HB3 0.06 0.06 0.08 -0.04 1.79 1.95 2o00A16 LYS 16 HG2 0.00 0.06 0.01 -0.04 1.46 1.50 2o00A16 LYS 16 HG3 0.01 0.14 0.05 -0.04 1.46 1.61 2o00A16 LYS 16 HD2 0.02 0.03 0.08 -0.04 1.69 1.78 2o00A16 LYS 16 HD3 0.07 -0.05 0.05 -0.04 1.68 1.71 2o00A16 LYS 16 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.94 2o00A16 LYS 16 HE3 -0.04 0.03 0.02 -0.04 2.99 2.96 2o00A16 ARG 17 H 0.16 -0.28 0.07 -0.55 8.46 7.86 2o00A16 ARG 17 HA 0.05 0.15 0.29 -0.75 4.34 4.08 2o00A16 ARG 17 HB2 0.01 0.02 0.06 -0.04 1.90 1.95 2o00A16 ARG 17 HB3 0.03 0.33 0.25 -0.04 1.80 2.36 2o00A16 ARG 17 HG2 -0.00 -0.21 -0.06 -0.04 1.67 1.36 2o00A16 ARG 17 HG3 -0.00 0.07 -0.10 -0.04 1.67 1.59 2o00A16 ARG 17 HD2 0.03 0.38 -0.39 -0.04 3.22 3.20 2o00A16 ARG 17 HD3 0.06 -0.21 -0.26 -0.04 3.22 2.77 2o00A16 VAL 18 H -0.01 0.03 0.16 -0.55 8.24 7.87 2o00A16 VAL 18 HA -0.08 0.27 0.64 -0.75 4.13 4.20 2o00A16 VAL 18 HB -0.51 -0.11 0.19 -0.04 2.12 1.65 2o00A16 VAL 18 HG13 -0.32 0.05 -0.16 -0.04 0.97 0.50 2o00A16 VAL 18 HG23 -0.12 0.03 -0.01 -0.04 0.95 0.81 2o00A16 PHE 19 H -0.34 0.04 0.06 -0.55 8.34 7.55 2o00A16 PHE 19 HA 0.07 0.13 0.24 -0.75 4.62 4.31 2o00A16 PHE 19 HB2 0.12 -0.04 -0.68 -0.04 3.15 2.51 2o00A16 PHE 19 HB3 0.17 0.21 -0.02 -0.04 3.06 3.38 2o00A16 PHE 19 HD2 0.13 -0.16 0.10 -0.04 7.28 7.31 2o00A16 PHE 19 HE2 0.11 0.07 0.05 -0.04 7.38 7.56 2o00A16 PHE 19 HZ 0.03 0.06 0.00 -0.04 7.32 7.38 2o00A16 ASN 20 H 0.14 -0.21 -1.17 -0.55 8.53 6.75 2o00A16 ASN 20 HA 0.11 0.10 0.47 -0.75 4.76 4.69 2o00A16 ASN 20 HB2 0.10 -0.22 -0.18 -0.04 2.88 2.54 2o00A16 ASN 20 HB3 0.05 0.09 -0.00 -0.04 2.79 2.90 2o00A16 ASN 20 HD21 0.04 -0.02 -0.07 -0.04 7.03 6.95 2o00A16 ASN 20 HD22 0.03 -0.04 -0.04 -0.04 7.74 7.65 2o00A16 ASP 21 H 0.03 0.34 -0.11 -0.55 8.40 8.11 2o00A16 ASP 21 HA 0.02 -0.21 -0.20 -0.75 4.63 3.48 2o00A16 ASP 21 HB2 0.01 0.19 0.14 -0.04 2.71 3.01 2o00A16 ASP 21 HB3 0.01 0.08 0.19 -0.04 2.70 2.94 2o00A16 ALA 22 H 0.05 0.40 -1.45 -0.55 8.40 6.86 2o00A16 ALA 22 HA 0.02 0.08 0.23 -0.75 4.34 3.91 2o00A16 ALA 22 HB3 0.06 0.04 0.02 -0.04 1.41 1.50 2o00A16 ARG 23 H 0.02 -0.20 -0.42 -0.55 8.46 7.32 2o00A16 ARG 23 HA 0.01 0.30 0.64 -0.75 4.34 4.54 2o00A16 ARG 23 HB2 0.01 -0.24 -0.27 -0.04 1.90 1.37 2o00A16 ARG 23 HB3 0.01 0.07 0.06 -0.04 1.80 1.90 2o00A16 ARG 23 HG2 0.02 -0.20 -0.60 -0.04 1.67 0.86 2o00A16 ARG 23 HG3 0.01 0.12 -0.08 -0.04 1.67 1.68 2o00A16 ARG 23 HD2 0.01 0.02 0.17 -0.04 3.22 3.38 2o00A16 ARG 23 HD3 0.01 0.10 -0.07 -0.04 3.22 3.22 2o00A16 ASP 24 H 0.01 0.25 -0.38 -0.55 8.40 7.74 2o00A16 ASP 24 HA 0.01 0.14 0.32 -0.75 4.63 4.34 2o00A16 ASP 24 HB2 0.01 -0.14 -0.23 -0.04 2.71 2.32 2o00A16 ASP 24 HB3 0.01 -0.08 0.06 -0.04 2.70 2.64 2o00A16 ILE 25 H 0.02 -0.19 0.05 -0.55 8.25 7.57 2o00A16 ILE 25 HA 0.02 0.23 0.64 -0.75 4.18 4.33 2o00A16 ILE 25 HB 0.01 -0.15 0.03 -0.04 1.89 1.74 2o00A16 ILE 25 HG12 0.01 -0.13 -0.70 -0.04 1.49 0.63 2o00A16 ILE 25 HG13 0.01 -0.05 -0.07 -0.04 1.21 1.06 2o00A16 ILE 25 HG23 0.02 0.02 -0.05 -0.04 0.93 0.88 2o00A16 ILE 25 HD13 0.01 0.04 0.11 -0.04 0.88 1.00 2o00A16 ILE 26 H 0.03 -0.17 0.09 -0.55 8.25 7.65 2o00A16 ILE 26 HA 0.06 0.43 0.91 -0.75 4.18 4.82 2o00A16 ILE 26 HB 0.06 -0.28 0.07 -0.04 1.89 1.70 2o00A16 ILE 26 HG12 0.03 0.11 -0.10 -0.04 1.49 1.49 2o00A16 ILE 26 HG13 0.04 0.29 -0.63 -0.04 1.21 0.87 2o00A16 ILE 26 HG23 0.10 0.04 0.09 -0.04 0.93 1.12 2o00A16 ILE 26 HD13 0.02 0.03 -0.29 -0.04 0.88 0.59 2o00A16 GLN 27 H 0.04 0.27 0.01 -0.55 8.47 8.24 2o00A16 GLN 27 HA 0.03 -0.03 0.21 -0.75 4.36 3.82 2o00A16 GLN 27 HB2 0.05 0.06 -0.09 -0.04 2.15 2.12 2o00A16 GLN 27 HB3 0.03 0.14 -0.06 -0.04 2.02 2.10 2o00A16 GLN 27 HG2 0.02 0.05 0.11 -0.04 2.40 2.54 2o00A16 GLN 27 HG3 0.02 -0.00 0.00 -0.04 2.39 2.37 2o00A16 GLN 27 HE21 0.02 0.01 -0.03 -0.04 6.97 6.93 2o00A16 GLN 27 HE22 0.01 0.00 -0.02 -0.04 7.69 7.65 2o00A16 ARG 28 H 0.02 -0.38 -0.78 -0.55 8.46 6.77 2o00A16 ARG 28 HA 0.01 -0.15 0.22 -0.75 4.34 3.66 2o00A16 ARG 28 HB2 0.01 0.30 -0.09 -0.04 1.90 2.08 2o00A16 ARG 28 HB3 -0.00 0.03 0.24 -0.04 1.80 2.03 2o00A16 ARG 28 HG2 0.00 -0.26 -0.04 -0.04 1.67 1.34 2o00A16 ARG 28 HG3 0.00 0.27 -0.03 -0.04 1.67 1.88 2o00A16 ARG 28 HD2 -0.00 0.05 0.03 -0.04 3.22 3.26 2o00A16 ARG 28 HD3 -0.00 0.02 0.04 -0.04 3.22 3.23 2o00A16 MET 29 H 0.03 -0.01 0.04 -0.55 8.47 7.99 2o00A16 MET 29 HA -0.01 0.27 0.97 -0.75 4.52 4.99 2o00A16 MET 29 HB2 -0.01 0.01 0.04 -0.04 2.15 2.15 2o00A16 MET 29 HB3 0.02 0.07 -0.15 -0.04 2.03 1.92 2o00A16 MET 29 HG2 0.07 -0.01 0.18 -0.04 2.63 2.84 2o00A16 MET 29 HG3 0.06 0.01 -0.28 -0.04 2.56 2.31 2o00A16 MET 29 HE3 0.06 -0.00 -0.05 -0.04 2.10 2.07 2o00A16 HIS 30 H 0.10 -0.02 0.22 -0.55 8.41 8.16 2o00A16 HIS 30 HA -0.01 0.31 0.92 -0.75 4.63 5.10 2o00A16 HIS 30 HB2 0.01 -0.02 -0.02 -0.04 3.26 3.19 2o00A16 HIS 30 HB3 0.01 -0.03 0.09 -0.04 3.20 3.22 2o00A16 HIS 30 HD2 0.01 -0.02 -0.00 -0.04 6.97 6.92 2o00A16 HIS 30 HE1 0.00 -0.01 0.04 -0.04 7.75 7.74 2o00A16 LEU 31 H 0.05 -0.11 -0.07 -0.55 8.37 7.69 2o00A16 LEU 31 HA 0.02 0.07 0.32 -0.75 4.35 4.00 2o00A16 LEU 31 HB2 -0.01 -0.04 0.13 -0.04 1.64 1.69 2o00A16 LEU 31 HB3 0.01 -0.24 0.11 -0.04 1.64 1.48 2o00A16 LEU 31 HG -0.03 0.20 -0.36 -0.04 1.64 1.40 2o00A16 LEU 31 HD13 -0.03 -0.02 -0.09 -0.04 0.93 0.75 2o00A16 LEU 31 HD23 -0.01 0.00 -0.17 -0.04 0.89 0.68 2o00A16 ARG 32 H -0.07 -0.05 0.07 -0.55 8.46 7.86 2o00A16 ARG 32 HA -0.17 0.17 0.36 -0.75 4.34 3.94 2o00A16 ARG 32 HB2 -0.17 0.15 -0.37 -0.04 1.90 1.47 2o00A16 ARG 32 HB3 -0.44 -0.13 -0.08 -0.04 1.80 1.11 2o00A16 ARG 32 HG2 -1.15 -0.02 -0.05 -0.04 1.67 0.40 2o00A16 ARG 32 HG3 -0.73 -0.01 -0.03 -0.04 1.67 0.85 2o00A16 ARG 32 HD2 -0.14 -0.04 0.03 -0.04 3.22 3.04 2o00A16 ARG 32 HD3 -0.08 0.36 0.15 -0.04 3.22 3.61 2o00A16 GLN 33 H -0.10 0.05 0.12 -0.55 8.47 7.99 2o00A16 GLN 33 HA -0.02 0.03 0.36 -0.75 4.36 3.98 2o00A16 GLN 33 HB2 -0.04 -0.09 -0.18 -0.04 2.15 1.80 2o00A16 GLN 33 HB3 -0.04 0.10 0.26 -0.04 2.02 2.31 2o00A16 GLN 33 HG2 -0.00 0.01 0.04 -0.04 2.40 2.41 2o00A16 GLN 33 HG3 -0.00 0.01 0.05 -0.04 2.39 2.41 2o00A16 GLN 33 HE21 -0.02 -0.12 0.02 -0.04 6.97 6.82 2o00A16 GLN 33 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 2o00A16 TYR 34 H 0.06 0.08 -0.06 -0.55 8.29 7.81 2o00A16 TYR 34 HA 0.01 0.17 0.41 -0.75 4.56 4.39 2o00A16 TYR 34 HB2 0.00 -0.08 0.11 -0.04 3.06 3.06 2o00A16 TYR 34 HB3 0.00 0.08 0.20 -0.04 2.98 3.23 2o00A16 TYR 34 HD2 0.01 0.01 -0.02 -0.04 7.15 7.11 2o00A16 TYR 34 HE2 0.01 0.02 -0.03 -0.04 6.85 6.80 2o00A16 GLU 35 H 0.05 0.62 -0.42 -0.55 8.60 8.30 2o00A16 GLU 35 HA 0.05 0.07 0.23 -0.75 4.29 3.90 2o00A16 GLU 35 HB2 0.02 0.10 0.10 -0.04 2.09 2.27 2o00A16 GLU 35 HB3 0.03 -0.07 0.11 -0.04 1.99 2.02 2o00A16 GLU 35 HG2 0.02 -0.01 0.13 -0.04 2.34 2.45 2o00A16 GLU 35 HG3 0.02 0.03 0.04 -0.04 2.34 2.38 2o00A16 LEU 36 H 0.03 0.12 0.11 -0.55 8.37 8.08 2o00A16 LEU 36 HA 0.02 0.09 0.33 -0.75 4.35 4.04 2o00A16 LEU 36 HB2 0.02 0.04 0.11 -0.04 1.64 1.76 2o00A16 LEU 36 HB3 0.02 -0.03 0.15 -0.04 1.64 1.74 2o00A16 LEU 36 HG 0.01 0.01 -0.02 -0.04 1.64 1.60 2o00A16 LEU 36 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.85 2o00A16 LEU 36 HD23 0.02 0.01 -0.31 -0.04 0.89 0.56 2o00A16 LEU 37 H 0.04 -0.09 -0.88 -0.55 8.37 6.89 2o00A16 LEU 37 HA 0.03 0.01 0.06 -0.75 4.35 3.70 2o00A16 LEU 37 HB2 0.05 -0.04 -0.08 -0.04 1.64 1.52 2o00A16 LEU 37 HB3 0.08 0.04 -0.02 -0.04 1.64 1.70 2o00A16 LEU 37 HG 0.02 -0.05 -0.02 -0.04 1.64 1.55 2o00A16 LEU 37 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 2o00A16 LEU 37 HD23 0.03 0.00 -0.00 -0.04 0.89 0.88