============================================================================= 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 23.542 0.311 8.014 -99.200 -91.000 TRP6 6 1.020 25.376 1.473 8.908 -99.200 -91.000 PHE 7 1.000 21.464 5.620 11.602 -99.200 -91.000 TRP 14 1.040 6.657 5.481 -0.294 -99.200 -91.000 TRP6 14 1.020 8.168 6.882 -1.420 -99.200 -91.000 PHE 19 1.000 7.291 -3.387 -4.832 -99.200 -91.000 HIS 30 0.900 -5.347 -18.688 1.934 -99.200 -91.000 TYR 34 0.840 -12.415 -21.429 -6.804 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2o00A14 ARG 1 HA -0.06 -0.05 0.15 -0.75 4.34 3.63 2o00A14 ARG 1 HB2 -0.04 -0.01 0.13 -0.04 1.90 1.93 2o00A14 ARG 1 HB3 -0.03 0.02 0.07 -0.04 1.80 1.82 2o00A14 ARG 1 HG2 -0.02 0.01 0.01 -0.04 1.67 1.63 2o00A14 ARG 1 HG3 -0.03 -0.02 -0.00 -0.04 1.67 1.57 2o00A14 ARG 1 HD2 -0.02 0.00 0.04 -0.04 3.22 3.20 2o00A14 ARG 1 HD3 -0.01 0.02 0.02 -0.04 3.22 3.20 2o00A14 GLN 2 H -0.10 0.19 0.00 -0.55 8.47 8.02 2o00A14 GLN 2 HA -0.21 0.13 0.67 -0.75 4.36 4.19 2o00A14 GLN 2 HB2 -0.16 -0.13 0.20 -0.04 2.15 2.01 2o00A14 GLN 2 HB3 -0.09 0.16 -0.05 -0.04 2.02 2.00 2o00A14 GLN 2 HG2 -0.07 0.07 -0.02 -0.04 2.40 2.34 2o00A14 GLN 2 HG3 -0.07 -0.04 0.05 -0.04 2.39 2.29 2o00A14 GLN 2 HE21 -0.02 0.03 -0.03 -0.04 6.97 6.91 2o00A14 GLN 2 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 2o00A14 ILE 3 H -0.20 0.23 0.01 -0.55 8.25 7.74 2o00A14 ILE 3 HA -0.20 0.23 0.82 -0.75 4.18 4.28 2o00A14 ILE 3 HB -0.08 0.06 0.04 -0.04 1.89 1.86 2o00A14 ILE 3 HG12 -0.05 0.08 0.01 -0.04 1.49 1.49 2o00A14 ILE 3 HG13 -0.09 -0.18 -0.07 -0.04 1.21 0.83 2o00A14 ILE 3 HG23 -0.01 0.02 0.08 -0.04 0.93 0.98 2o00A14 ILE 3 HD13 -0.08 0.01 -0.02 -0.04 0.88 0.75 2o00A14 LYS 4 H -0.59 -0.02 -0.25 -0.55 8.42 7.01 2o00A14 LYS 4 HA -2.15 0.23 0.62 -0.75 4.32 2.27 2o00A14 LYS 4 HB2 -0.32 -0.06 -0.10 -0.04 1.87 1.35 2o00A14 LYS 4 HB3 -0.37 0.05 0.11 -0.04 1.79 1.53 2o00A14 LYS 4 HG2 0.16 0.01 0.05 -0.04 1.46 1.64 2o00A14 LYS 4 HG3 -0.09 0.23 -0.13 -0.04 1.46 1.43 2o00A14 LYS 4 HD2 0.02 0.01 -0.07 -0.04 1.69 1.62 2o00A14 LYS 4 HD3 -0.06 -0.04 -0.09 -0.04 1.68 1.44 2o00A14 LYS 4 HE2 0.09 0.01 0.00 -0.04 2.99 3.05 2o00A14 LYS 4 HE3 0.11 0.01 -0.01 -0.04 2.99 3.05 2o00A14 ILE 5 H -1.04 0.05 -0.29 -0.55 8.25 6.42 2o00A14 ILE 5 HA -0.84 0.24 0.60 -0.75 4.18 3.44 2o00A14 ILE 5 HB -0.40 -0.07 0.02 -0.04 1.89 1.40 2o00A14 ILE 5 HG12 -0.38 -0.30 -0.08 -0.04 1.49 0.69 2o00A14 ILE 5 HG13 -0.21 0.08 0.11 -0.04 1.21 1.15 2o00A14 ILE 5 HG23 -0.14 0.02 -0.34 -0.04 0.93 0.43 2o00A14 ILE 5 HD13 -0.10 0.05 -0.03 -0.04 0.88 0.76 2o00A14 TRP 6 H -0.46 0.16 -0.04 -0.55 7.97 7.08 2o00A14 TRP 6 HA -0.12 0.07 0.38 -0.75 4.62 4.19 2o00A14 TRP 6 HB2 -0.34 0.23 0.23 -0.04 3.23 3.31 2o00A14 TRP 6 HB3 -0.10 0.01 0.02 -0.04 3.23 3.12 2o00A14 TRP 6 HD1 -0.08 0.00 -0.05 -0.04 7.22 7.05 2o00A14 TRP 6 HE1 -0.06 0.05 -0.10 -0.04 10.20 10.05 2o00A14 TRP 6 HE3 -0.35 0.13 -0.15 -0.04 7.59 7.18 2o00A14 TRP 6 HZ2 -0.04 0.08 0.04 -0.04 7.44 7.48 2o00A14 TRP 6 HZ3 -0.01 0.01 -0.02 -0.04 7.13 7.08 2o00A14 TRP 6 HH2 -0.02 -0.01 0.02 -0.04 7.19 7.14 2o00A14 PHE 7 H -0.77 0.89 -0.17 -0.55 8.34 7.73 2o00A14 PHE 7 HA 0.11 0.14 0.59 -0.75 4.62 4.70 2o00A14 PHE 7 HB2 0.08 -0.01 0.21 -0.04 3.15 3.39 2o00A14 PHE 7 HB3 0.13 0.00 0.10 -0.04 3.06 3.25 2o00A14 PHE 7 HD2 0.13 -0.06 -0.15 -0.04 7.28 7.15 2o00A14 PHE 7 HE2 0.13 -0.05 0.02 -0.04 7.38 7.44 2o00A14 PHE 7 HZ 0.06 -0.02 0.07 -0.04 7.32 7.40 2o00A14 GLN 8 H 0.04 0.05 -0.94 -0.55 8.47 7.07 2o00A14 GLN 8 HA 0.10 0.08 0.21 -0.75 4.36 4.00 2o00A14 GLN 8 HB2 0.30 0.01 -0.51 -0.04 2.15 1.90 2o00A14 GLN 8 HB3 0.07 -0.04 0.14 -0.04 2.02 2.14 2o00A14 GLN 8 HG2 0.07 -0.08 0.09 -0.04 2.40 2.44 2o00A14 GLN 8 HG3 0.12 0.06 0.23 -0.04 2.39 2.75 2o00A14 GLN 8 HE21 0.05 -0.04 0.03 -0.04 6.97 6.96 2o00A14 GLN 8 HE22 0.04 -0.00 0.02 -0.04 7.69 7.71 2o00A14 ASN 9 H 0.04 0.35 -0.02 -0.55 8.53 8.36 2o00A14 ASN 9 HA -0.00 0.19 1.05 -0.75 4.76 5.24 2o00A14 ASN 9 HB2 -0.10 -0.18 0.03 -0.04 2.88 2.58 2o00A14 ASN 9 HB3 0.02 0.11 0.23 -0.04 2.79 3.10 2o00A14 ASN 9 HD21 -0.03 0.03 0.02 -0.04 7.03 7.01 2o00A14 ASN 9 HD22 -0.11 0.07 0.12 -0.04 7.74 7.78 2o00A14 ARG 10 H 0.07 0.00 0.10 -0.55 8.46 8.08 2o00A14 ARG 10 HA 0.10 0.15 0.33 -0.75 4.34 4.16 2o00A14 ARG 10 HB2 0.12 -0.01 -0.03 -0.04 1.90 1.93 2o00A14 ARG 10 HB3 0.08 0.27 0.19 -0.04 1.80 2.30 2o00A14 ARG 10 HG2 0.07 0.10 -0.22 -0.04 1.67 1.57 2o00A14 ARG 10 HG3 0.07 -0.22 -0.56 -0.04 1.67 0.92 2o00A14 ARG 10 HD2 0.11 0.01 -0.47 -0.04 3.22 2.83 2o00A14 ARG 10 HD3 0.05 0.07 -0.14 -0.04 3.22 3.16 2o00A14 ARG 11 H 0.09 0.18 0.07 -0.55 8.46 8.25 2o00A14 ARG 11 HA 0.27 0.10 0.37 -0.75 4.34 4.32 2o00A14 ARG 11 HB2 0.03 0.02 0.10 -0.04 1.90 2.01 2o00A14 ARG 11 HB3 0.07 0.07 -0.02 -0.04 1.80 1.88 2o00A14 ARG 11 HG2 -0.26 -0.02 0.13 -0.04 1.67 1.48 2o00A14 ARG 11 HG3 -0.15 0.04 0.04 -0.04 1.67 1.56 2o00A14 ARG 11 HD2 0.07 0.01 -0.07 -0.04 3.22 3.19 2o00A14 ARG 11 HD3 -0.15 0.00 0.05 -0.04 3.22 3.08 2o00A14 MET 12 H 0.14 -0.12 -0.64 -0.55 8.47 7.30 2o00A14 MET 12 HA 0.17 0.16 0.45 -0.75 4.52 4.55 2o00A14 MET 12 HB2 0.05 0.07 0.09 -0.04 2.15 2.31 2o00A14 MET 12 HB3 0.06 -0.01 0.03 -0.04 2.03 2.06 2o00A14 MET 12 HG2 0.04 -0.02 -0.08 -0.04 2.63 2.53 2o00A14 MET 12 HG3 0.08 -0.08 -0.22 -0.04 2.56 2.30 2o00A14 MET 12 HE3 0.01 0.00 -0.06 -0.04 2.10 2.02 2o00A14 LYS 13 H 0.26 0.45 -0.59 -0.55 8.42 7.98 2o00A14 LYS 13 HA -0.23 0.06 0.28 -0.75 4.32 3.68 2o00A14 LYS 13 HB2 0.02 0.12 -0.45 -0.04 1.87 1.52 2o00A14 LYS 13 HB3 0.05 -0.09 0.13 -0.04 1.79 1.84 2o00A14 LYS 13 HG2 0.06 -0.07 0.02 -0.04 1.46 1.43 2o00A14 LYS 13 HG3 -0.13 -0.02 0.07 -0.04 1.46 1.34 2o00A14 LYS 13 HD2 -0.03 0.35 0.19 -0.04 1.69 2.16 2o00A14 LYS 13 HD3 -0.02 -0.06 0.03 -0.04 1.68 1.59 2o00A14 LYS 13 HE2 -0.04 -0.02 0.02 -0.04 2.99 2.90 2o00A14 LYS 13 HE3 -0.05 -0.06 0.01 -0.04 2.99 2.86 2o00A14 TRP 14 H 0.08 0.24 0.01 -0.55 7.97 7.75 2o00A14 TRP 14 HA 0.01 0.11 0.54 -0.75 4.62 4.52 2o00A14 TRP 14 HB2 -0.01 0.01 0.14 -0.04 3.23 3.33 2o00A14 TRP 14 HB3 0.00 -0.00 0.06 -0.04 3.23 3.25 2o00A14 TRP 14 HD1 -0.03 -0.01 0.10 -0.04 7.22 7.24 2o00A14 TRP 14 HE1 -0.02 0.01 0.01 -0.04 10.20 10.17 2o00A14 TRP 14 HE3 0.01 -0.11 0.09 -0.04 7.59 7.54 2o00A14 TRP 14 HZ2 -0.00 0.00 0.00 -0.04 7.44 7.40 2o00A14 TRP 14 HZ3 0.01 0.21 0.10 -0.04 7.13 7.40 2o00A14 TRP 14 HH2 0.00 0.00 0.01 -0.04 7.19 7.16 2o00A14 LYS 15 H -0.03 0.75 -0.31 -0.55 8.42 8.28 2o00A14 LYS 15 HA -0.30 0.19 0.83 -0.75 4.32 4.29 2o00A14 LYS 15 HB2 -0.19 0.06 -0.11 -0.04 1.87 1.59 2o00A14 LYS 15 HB3 -1.20 -0.08 0.17 -0.04 1.79 0.64 2o00A14 LYS 15 HG2 -0.41 0.02 -0.02 -0.04 1.46 1.02 2o00A14 LYS 15 HG3 -0.43 0.02 0.07 -0.04 1.46 1.08 2o00A14 LYS 15 HD2 -0.96 -0.06 -0.80 -0.04 1.69 -0.17 2o00A14 LYS 15 HD3 -0.63 0.01 -0.20 -0.04 1.68 0.82 2o00A14 LYS 15 HE2 -0.71 0.02 -0.07 -0.04 2.99 2.18 2o00A14 LYS 15 HE3 -0.34 -0.01 -0.04 -0.04 2.99 2.55 2o00A14 LYS 16 H 0.02 0.21 -0.00 -0.55 8.42 8.10 2o00A14 LYS 16 HA 0.14 0.12 0.58 -0.75 4.32 4.41 2o00A14 LYS 16 HB2 0.07 0.01 0.20 -0.04 1.87 2.11 2o00A14 LYS 16 HB3 0.07 0.04 0.19 -0.04 1.79 2.06 2o00A14 LYS 16 HG2 0.11 0.02 0.11 -0.04 1.46 1.66 2o00A14 LYS 16 HG3 0.09 0.04 0.10 -0.04 1.46 1.64 2o00A14 LYS 16 HD2 0.10 0.01 0.04 -0.04 1.69 1.79 2o00A14 LYS 16 HD3 0.18 -0.02 -0.02 -0.04 1.68 1.78 2o00A14 LYS 16 HE2 0.07 0.01 -0.00 -0.04 2.99 3.02 2o00A14 LYS 16 HE3 0.07 0.01 0.02 -0.04 2.99 3.06 2o00A14 ARG 17 H -0.18 0.35 -0.30 -0.55 8.46 7.78 2o00A14 ARG 17 HA -0.00 0.12 0.38 -0.75 4.34 4.08 2o00A14 ARG 17 HB2 -0.02 0.01 -0.00 -0.04 1.90 1.85 2o00A14 ARG 17 HB3 -0.00 0.25 -0.07 -0.04 1.80 1.93 2o00A14 ARG 17 HG2 -0.00 0.08 -0.22 -0.04 1.67 1.48 2o00A14 ARG 17 HG3 -0.10 -0.25 -0.29 -0.04 1.67 0.99 2o00A14 ARG 17 HD2 -0.10 -0.06 -0.15 -0.04 3.22 2.86 2o00A14 ARG 17 HD3 -0.04 -0.00 -0.38 -0.04 3.22 2.75 2o00A14 VAL 18 H -0.31 0.16 0.01 -0.55 8.24 7.55 2o00A14 VAL 18 HA -0.13 0.11 0.42 -0.75 4.13 3.77 2o00A14 VAL 18 HB -0.29 0.05 0.13 -0.04 2.12 1.97 2o00A14 VAL 18 HG13 -1.04 0.09 0.12 -0.04 0.97 0.09 2o00A14 VAL 18 HG23 -0.15 0.02 -0.05 -0.04 0.95 0.73 2o00A14 PHE 19 H -0.79 0.26 0.04 -0.55 8.34 7.30 2o00A14 PHE 19 HA -0.02 0.07 0.31 -0.75 4.62 4.22 2o00A14 PHE 19 HB2 -0.02 0.01 -0.04 -0.04 3.15 3.06 2o00A14 PHE 19 HB3 -0.02 0.07 0.06 -0.04 3.06 3.12 2o00A14 PHE 19 HD2 -0.03 -0.02 0.03 -0.04 7.28 7.22 2o00A14 PHE 19 HE2 -0.07 -0.02 -0.06 -0.04 7.38 7.19 2o00A14 PHE 19 HZ -0.11 0.00 -0.01 -0.04 7.32 7.16 2o00A14 ASN 20 H 0.03 0.07 -1.04 -0.55 8.53 7.04 2o00A14 ASN 20 HA 0.06 0.05 0.25 -0.75 4.76 4.36 2o00A14 ASN 20 HB2 0.02 -0.00 0.12 -0.04 2.88 2.98 2o00A14 ASN 20 HB3 0.01 -0.06 0.19 -0.04 2.79 2.89 2o00A14 ASN 20 HD21 0.01 0.04 0.03 -0.04 7.03 7.07 2o00A14 ASN 20 HD22 0.02 -0.01 -0.02 -0.04 7.74 7.69 2o00A14 ASP 21 H 0.01 0.29 -0.04 -0.55 8.40 8.12 2o00A14 ASP 21 HA 0.02 0.20 0.74 -0.75 4.63 4.84 2o00A14 ASP 21 HB2 0.01 -0.41 0.12 -0.04 2.71 2.38 2o00A14 ASP 21 HB3 0.02 0.11 -0.33 -0.04 2.70 2.45 2o00A14 ALA 22 H 0.06 0.51 -0.99 -0.55 8.40 7.43 2o00A14 ALA 22 HA 0.09 -0.00 0.23 -0.75 4.34 3.90 2o00A14 ALA 22 HB3 0.04 0.03 -0.05 -0.04 1.41 1.39 2o00A14 ARG 23 H 0.01 0.02 -0.77 -0.55 8.46 7.16 2o00A14 ARG 23 HA -0.01 -0.04 0.19 -0.75 4.34 3.72 2o00A14 ARG 23 HB2 0.00 0.26 0.27 -0.04 1.90 2.39 2o00A14 ARG 23 HB3 -0.01 -0.03 0.15 -0.04 1.80 1.87 2o00A14 ARG 23 HG2 -0.04 -0.03 -0.09 -0.04 1.67 1.46 2o00A14 ARG 23 HG3 -0.02 -0.08 -0.44 -0.04 1.67 1.09 2o00A14 ARG 23 HD2 0.04 -0.07 -0.24 -0.04 3.22 2.91 2o00A14 ARG 23 HD3 0.02 0.15 -0.15 -0.04 3.22 3.20 2o00A14 ASP 24 H 0.00 0.03 -0.09 -0.55 8.40 7.79 2o00A14 ASP 24 HA -0.00 0.28 0.99 -0.75 4.63 5.15 2o00A14 ASP 24 HB2 0.01 0.01 0.15 -0.04 2.71 2.84 2o00A14 ASP 24 HB3 -0.00 -0.15 0.04 -0.04 2.70 2.54 2o00A14 ILE 25 H 0.01 -0.09 0.16 -0.55 8.25 7.78 2o00A14 ILE 25 HA 0.00 0.22 0.58 -0.75 4.18 4.23 2o00A14 ILE 25 HB -0.00 -0.14 -0.07 -0.04 1.89 1.63 2o00A14 ILE 25 HG12 -0.00 0.19 -0.14 -0.04 1.49 1.49 2o00A14 ILE 25 HG13 -0.01 -0.05 -0.00 -0.04 1.21 1.11 2o00A14 ILE 25 HG23 0.00 -0.02 -0.13 -0.04 0.93 0.74 2o00A14 ILE 25 HD13 0.00 0.04 0.17 -0.04 0.88 1.05 2o00A14 ILE 26 H 0.01 0.00 0.16 -0.55 8.25 7.87 2o00A14 ILE 26 HA 0.03 0.34 0.82 -0.75 4.18 4.61 2o00A14 ILE 26 HB 0.05 -0.25 0.08 -0.04 1.89 1.73 2o00A14 ILE 26 HG12 0.07 0.11 -0.05 -0.04 1.49 1.57 2o00A14 ILE 26 HG13 0.03 0.19 -0.78 -0.04 1.21 0.61 2o00A14 ILE 26 HG23 0.09 0.01 0.13 -0.04 0.93 1.12 2o00A14 ILE 26 HD13 0.02 0.01 -0.25 -0.04 0.88 0.62 2o00A14 GLN 27 H 0.02 0.02 0.09 -0.55 8.47 8.06 2o00A14 GLN 27 HA 0.02 0.06 0.29 -0.75 4.36 3.98 2o00A14 GLN 27 HB2 0.02 0.22 -0.02 -0.04 2.15 2.34 2o00A14 GLN 27 HB3 0.02 0.15 0.03 -0.04 2.02 2.18 2o00A14 GLN 27 HG2 0.01 -0.02 0.11 -0.04 2.40 2.47 2o00A14 GLN 27 HG3 0.02 -0.01 0.16 -0.04 2.39 2.52 2o00A14 GLN 27 HE21 0.02 -0.03 0.06 -0.04 6.97 6.98 2o00A14 GLN 27 HE22 0.02 -0.06 0.03 -0.04 7.69 7.64 2o00A14 ARG 28 H 0.01 -0.35 -0.61 -0.55 8.46 6.96 2o00A14 ARG 28 HA -0.01 -0.13 0.25 -0.75 4.34 3.69 2o00A14 ARG 28 HB2 -0.00 0.25 0.38 -0.04 1.90 2.48 2o00A14 ARG 28 HB3 -0.01 -0.01 0.12 -0.04 1.80 1.85 2o00A14 ARG 28 HG2 -0.01 0.04 -0.11 -0.04 1.67 1.55 2o00A14 ARG 28 HG3 0.00 -0.29 -0.37 -0.04 1.67 0.97 2o00A14 ARG 28 HD2 0.01 -0.15 -0.43 -0.04 3.22 2.61 2o00A14 ARG 28 HD3 0.00 0.15 -0.08 -0.04 3.22 3.25 2o00A14 MET 29 H 0.03 -0.18 0.04 -0.55 8.47 7.81 2o00A14 MET 29 HA 0.02 0.26 0.88 -0.75 4.52 4.93 2o00A14 MET 29 HB2 0.02 0.02 0.04 -0.04 2.15 2.19 2o00A14 MET 29 HB3 0.02 0.09 -0.22 -0.04 2.03 1.88 2o00A14 MET 29 HG2 0.06 0.05 0.20 -0.04 2.63 2.90 2o00A14 MET 29 HG3 0.07 0.02 -0.25 -0.04 2.56 2.36 2o00A14 MET 29 HE3 -0.05 -0.01 -0.04 -0.04 2.10 1.96 2o00A14 HIS 30 H 0.10 0.01 0.21 -0.55 8.41 8.20 2o00A14 HIS 30 HA -0.00 0.31 0.95 -0.75 4.63 5.13 2o00A14 HIS 30 HB2 0.00 0.00 0.04 -0.04 3.26 3.27 2o00A14 HIS 30 HB3 0.00 -0.04 0.10 -0.04 3.20 3.22 2o00A14 HIS 30 HD2 0.01 -0.03 0.04 -0.04 6.97 6.95 2o00A14 HIS 30 HE1 0.02 -0.00 0.04 -0.04 7.75 7.76 2o00A14 LEU 31 H 0.01 -0.15 -0.15 -0.55 8.37 7.53 2o00A14 LEU 31 HA -0.04 0.11 0.31 -0.75 4.35 3.98 2o00A14 LEU 31 HB2 -0.04 0.04 0.11 -0.04 1.64 1.71 2o00A14 LEU 31 HB3 -0.02 -0.21 0.10 -0.04 1.64 1.47 2o00A14 LEU 31 HG -0.11 0.12 -0.29 -0.04 1.64 1.32 2o00A14 LEU 31 HD13 -0.07 0.01 0.01 -0.04 0.93 0.84 2o00A14 LEU 31 HD23 -0.05 0.01 -0.20 -0.04 0.89 0.61 2o00A14 ARG 32 H -0.07 0.03 0.01 -0.55 8.46 7.87 2o00A14 ARG 32 HA -0.16 0.09 0.28 -0.75 4.34 3.79 2o00A14 ARG 32 HB2 -0.06 0.27 -0.34 -0.04 1.90 1.72 2o00A14 ARG 32 HB3 -0.00 -0.04 0.17 -0.04 1.80 1.89 2o00A14 ARG 32 HG2 0.09 -0.02 0.07 -0.04 1.67 1.77 2o00A14 ARG 32 HG3 0.20 -0.11 0.07 -0.04 1.67 1.79 2o00A14 ARG 32 HD2 0.15 -0.05 0.04 -0.04 3.22 3.31 2o00A14 ARG 32 HD3 -0.03 0.24 0.15 -0.04 3.22 3.54 2o00A14 GLN 33 H -0.16 0.19 0.02 -0.55 8.47 7.98 2o00A14 GLN 33 HA -0.01 0.27 0.92 -0.75 4.36 4.78 2o00A14 GLN 33 HB2 -0.07 -0.01 0.14 -0.04 2.15 2.16 2o00A14 GLN 33 HB3 -0.04 0.02 0.24 -0.04 2.02 2.19 2o00A14 GLN 33 HG2 -0.02 0.06 0.01 -0.04 2.40 2.41 2o00A14 GLN 33 HG3 -0.01 0.05 0.05 -0.04 2.39 2.43 2o00A14 GLN 33 HE21 -0.03 -0.02 -0.05 -0.04 6.97 6.82 2o00A14 GLN 33 HE22 -0.03 0.07 -0.14 -0.04 7.69 7.55 2o00A14 TYR 34 H 0.09 0.36 -0.41 -0.55 8.29 7.78 2o00A14 TYR 34 HA -0.01 0.07 0.41 -0.75 4.56 4.28 2o00A14 TYR 34 HB2 -0.01 0.06 0.02 -0.04 3.06 3.08 2o00A14 TYR 34 HB3 -0.01 0.07 -0.00 -0.04 2.98 3.00 2o00A14 TYR 34 HD2 -0.01 0.01 0.01 -0.04 7.15 7.12 2o00A14 TYR 34 HE2 -0.01 0.05 -0.02 -0.04 6.85 6.83 2o00A14 GLU 35 H 0.06 0.03 -0.62 -0.55 8.60 7.53 2o00A14 GLU 35 HA 0.05 0.10 0.31 -0.75 4.29 4.00 2o00A14 GLU 35 HB2 0.03 -0.05 0.05 -0.04 2.09 2.09 2o00A14 GLU 35 HB3 0.02 0.05 -0.08 -0.04 1.99 1.93 2o00A14 GLU 35 HG2 0.02 0.04 0.10 -0.04 2.34 2.46 2o00A14 GLU 35 HG3 0.03 -0.00 0.03 -0.04 2.34 2.35 2o00A14 LEU 36 H 0.03 0.20 -0.43 -0.55 8.37 7.62 2o00A14 LEU 36 HA 0.02 0.24 0.87 -0.75 4.35 4.74 2o00A14 LEU 36 HB2 0.01 0.03 0.08 -0.04 1.64 1.72 2o00A14 LEU 36 HB3 0.01 -0.05 -0.09 -0.04 1.64 1.46 2o00A14 LEU 36 HG -0.01 -0.01 -0.03 -0.04 1.64 1.55 2o00A14 LEU 36 HD13 -0.02 -0.05 -0.01 -0.04 0.93 0.81 2o00A14 LEU 36 HD23 -0.00 -0.05 -0.25 -0.04 0.89 0.55 2o00A14 LEU 37 H 0.06 -0.07 -0.25 -0.55 8.37 7.56 2o00A14 LEU 37 HA 0.07 -0.04 0.17 -0.75 4.35 3.80 2o00A14 LEU 37 HB2 0.12 -0.03 0.04 -0.04 1.64 1.74 2o00A14 LEU 37 HB3 0.17 0.10 0.01 -0.04 1.64 1.89 2o00A14 LEU 37 HG 0.05 0.01 -0.84 -0.04 1.64 0.82 2o00A14 LEU 37 HD13 0.03 0.02 0.05 -0.04 0.93 0.99 2o00A14 LEU 37 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.80