============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 8 1.040 2.893 -10.020 -0.415 -99.200 -91.000 TRP6 8 1.020 2.980 -8.863 -2.502 -99.200 -91.000 PHE 9 1.000 5.993 -2.266 -1.892 -99.200 -91.000 PHE 15 1.000 1.944 -6.153 -8.855 -99.200 -91.000 PHE 17 1.000 -1.165 -7.620 -3.839 -99.200 -91.000 PHE 27 1.000 -2.201 -4.052 -6.497 -99.200 -91.000 HIS 29 0.900 2.442 0.503 -9.159 -99.200 -91.000 PHE 30 1.000 6.631 1.468 -8.987 -99.200 -91.000 PHE 38 1.000 10.835 3.073 -10.803 -99.200 -91.000 PHE 49 1.000 -4.388 1.820 3.074 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nmfA9 MET 1 HA -0.03 -0.06 0.17 -0.75 4.52 3.84 1nmfA9 MET 1 HB2 -0.05 -0.02 -0.07 -0.04 2.15 1.97 1nmfA9 MET 1 HB3 -0.06 -0.01 -0.05 -0.04 2.03 1.86 1nmfA9 MET 1 HG2 -0.01 -0.02 -0.02 -0.04 2.63 2.55 1nmfA9 MET 1 HG3 -0.01 0.00 -0.04 -0.04 2.56 2.47 1nmfA9 MET 1 HE3 0.01 0.01 -0.04 -0.04 2.10 2.04 1nmfA9 LEU 2 H -0.19 0.45 0.29 -0.55 8.37 8.37 1nmfA9 LEU 2 HA -0.14 0.18 0.80 -0.75 4.35 4.44 1nmfA9 LEU 2 HB2 -0.12 -0.03 0.18 -0.04 1.64 1.63 1nmfA9 LEU 2 HB3 -0.09 0.04 -0.17 -0.04 1.64 1.38 1nmfA9 LEU 2 HG -0.03 -0.06 -0.03 -0.04 1.64 1.48 1nmfA9 LEU 2 HD13 -0.85 -0.07 -0.11 -0.04 0.93 -0.13 1nmfA9 LEU 2 HD23 -0.18 -0.06 0.03 -0.04 0.89 0.64 1nmfA9 GLU 3 H -0.20 0.14 0.21 -0.55 8.60 8.19 1nmfA9 GLU 3 HA -0.36 0.28 1.16 -0.75 4.29 4.62 1nmfA9 GLU 3 HB2 -0.12 -0.03 0.01 -0.04 2.09 1.91 1nmfA9 GLU 3 HB3 -0.11 -0.02 0.01 -0.04 1.99 1.83 1nmfA9 GLU 3 HG2 -0.13 0.21 -0.09 -0.04 2.34 2.30 1nmfA9 GLU 3 HG3 -0.07 -0.04 -0.07 -0.04 2.34 2.12 1nmfA9 GLY 4 H -0.13 0.53 0.42 -0.55 8.43 8.71 1nmfA9 GLY 4 HA2 0.03 0.15 0.68 -0.51 4.01 4.35 1nmfA9 GLY 4 HA3 0.26 -0.05 0.21 -0.51 4.01 3.92 1nmfA9 LYS 5 H 0.03 0.43 0.18 -0.55 8.42 8.50 1nmfA9 LYS 5 HA 0.02 0.28 1.00 -0.75 4.32 4.86 1nmfA9 LYS 5 HB2 0.00 0.05 0.14 -0.04 1.87 2.02 1nmfA9 LYS 5 HB3 0.01 0.03 0.01 -0.04 1.79 1.80 1nmfA9 LYS 5 HG2 -0.00 0.00 -0.85 -0.04 1.46 0.57 1nmfA9 LYS 5 HG3 -0.00 -0.00 -0.09 -0.04 1.46 1.33 1nmfA9 LYS 5 HD2 0.01 0.03 -0.04 -0.04 1.69 1.65 1nmfA9 LYS 5 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.58 1nmfA9 LYS 5 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.87 1nmfA9 LYS 5 HE3 0.00 0.01 -0.02 -0.04 2.99 2.93 1nmfA9 VAL 6 H 0.00 0.42 0.09 -0.55 8.24 8.21 1nmfA9 VAL 6 HA -0.21 0.07 0.45 -0.75 4.13 3.69 1nmfA9 VAL 6 HB 0.05 -0.12 -0.07 -0.04 2.12 1.94 1nmfA9 VAL 6 HG13 0.01 -0.03 -0.56 -0.04 0.97 0.34 1nmfA9 VAL 6 HG23 0.01 0.04 -0.08 -0.04 0.95 0.88 1nmfA9 LYS 7 H -0.36 0.46 0.38 -0.55 8.42 8.34 1nmfA9 LYS 7 HA -0.00 0.20 0.80 -0.75 4.32 4.56 1nmfA9 LYS 7 HB2 -0.14 -0.05 -0.07 -0.04 1.87 1.57 1nmfA9 LYS 7 HB3 -0.20 -0.00 -0.04 -0.04 1.79 1.51 1nmfA9 LYS 7 HG2 0.06 0.04 0.12 -0.04 1.46 1.64 1nmfA9 LYS 7 HG3 0.03 -0.03 -0.02 -0.04 1.46 1.41 1nmfA9 LYS 7 HD2 0.32 -0.01 -0.08 -0.04 1.69 1.88 1nmfA9 LYS 7 HD3 0.22 -0.00 -0.01 -0.04 1.68 1.85 1nmfA9 LYS 7 HE2 0.09 -0.01 -0.03 -0.04 2.99 2.99 1nmfA9 LYS 7 HE3 0.13 -0.01 -0.03 -0.04 2.99 3.05 1nmfA9 TRP 8 H -0.50 0.15 0.19 -0.55 7.97 7.26 1nmfA9 TRP 8 HA 0.06 0.07 0.37 -0.75 4.62 4.36 1nmfA9 TRP 8 HB2 0.02 0.01 0.08 -0.04 3.23 3.29 1nmfA9 TRP 8 HB3 -0.00 0.29 0.07 -0.04 3.23 3.56 1nmfA9 TRP 8 HD1 -0.05 0.10 -0.23 -0.04 7.22 7.00 1nmfA9 TRP 8 HE1 -0.21 0.04 -0.08 -0.04 10.20 9.91 1nmfA9 TRP 8 HE3 0.05 0.12 -1.07 -0.04 7.59 6.66 1nmfA9 TRP 8 HZ2 -2.08 0.07 -0.09 -0.04 7.44 5.30 1nmfA9 TRP 8 HZ3 0.16 0.07 -0.11 -0.04 7.13 7.21 1nmfA9 TRP 8 HH2 -0.35 0.08 -0.22 -0.04 7.19 6.67 1nmfA9 PHE 9 H 0.49 0.21 0.18 -0.55 8.34 8.66 1nmfA9 PHE 9 HA 0.09 0.04 1.05 -0.75 4.62 5.04 1nmfA9 PHE 9 HB2 0.10 -0.00 -0.03 -0.04 3.15 3.18 1nmfA9 PHE 9 HB3 0.16 -0.01 -0.07 -0.04 3.06 3.10 1nmfA9 PHE 9 HD2 0.13 -0.08 -0.13 -0.04 7.28 7.15 1nmfA9 PHE 9 HE2 0.15 0.01 -0.25 -0.04 7.38 7.25 1nmfA9 PHE 9 HZ 0.11 0.02 -0.32 -0.04 7.32 7.08 1nmfA9 ASN 10 H 0.80 0.26 0.33 -0.55 8.53 9.37 1nmfA9 ASN 10 HA 0.34 0.15 0.87 -0.75 4.76 5.37 1nmfA9 ASN 10 HB2 0.93 0.18 0.10 -0.04 2.88 4.05 1nmfA9 ASN 10 HB3 0.24 -0.13 0.21 -0.04 2.79 3.08 1nmfA9 ASN 10 HD21 0.02 0.03 -0.04 -0.04 7.03 7.00 1nmfA9 ASN 10 HD22 -0.54 0.02 -0.06 -0.04 7.74 7.13 1nmfA9 SER 11 H 0.56 0.09 -0.21 -0.55 8.46 8.35 1nmfA9 SER 11 HA 0.50 -0.01 0.23 -0.75 4.49 4.46 1nmfA9 SER 11 HB2 -0.16 0.13 -0.03 -0.04 3.95 3.84 1nmfA9 SER 11 HB3 -0.33 -0.03 0.04 -0.04 3.93 3.57 1nmfA9 GLU 12 H 0.08 0.06 -0.28 -0.55 8.60 7.91 1nmfA9 GLU 12 HA 0.02 0.10 0.40 -0.75 4.29 4.06 1nmfA9 GLU 12 HB2 0.04 -0.05 0.05 -0.04 2.09 2.09 1nmfA9 GLU 12 HB3 0.02 0.06 0.01 -0.04 1.99 2.04 1nmfA9 GLU 12 HG2 -0.01 -0.09 0.02 -0.04 2.34 2.22 1nmfA9 GLU 12 HG3 0.02 0.02 0.02 -0.04 2.34 2.35 1nmfA9 LYS 13 H 0.05 0.04 -0.16 -0.55 8.42 7.79 1nmfA9 LYS 13 HA -0.05 0.06 0.44 -0.75 4.32 4.02 1nmfA9 LYS 13 HB2 -0.01 -0.02 0.19 -0.04 1.87 1.99 1nmfA9 LYS 13 HB3 -0.17 0.00 0.13 -0.04 1.79 1.71 1nmfA9 LYS 13 HG2 -0.01 -0.00 0.05 -0.04 1.46 1.45 1nmfA9 LYS 13 HG3 -0.02 0.04 0.07 -0.04 1.46 1.50 1nmfA9 LYS 13 HD2 0.01 -0.11 -0.08 -0.04 1.69 1.46 1nmfA9 LYS 13 HD3 0.01 -0.02 0.05 -0.04 1.68 1.68 1nmfA9 LYS 13 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 1nmfA9 LYS 13 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 1nmfA9 GLY 14 H 0.04 0.32 -0.86 -0.55 8.43 7.37 1nmfA9 GLY 14 HA2 0.31 -0.00 0.31 -0.51 4.01 4.11 1nmfA9 GLY 14 HA3 -0.32 0.16 0.88 -0.51 4.01 4.23 1nmfA9 PHE 15 H -0.06 0.48 -0.14 -0.55 8.34 8.08 1nmfA9 PHE 15 HA 0.45 -0.11 0.40 -0.75 4.62 4.60 1nmfA9 PHE 15 HB2 0.08 0.09 0.19 -0.04 3.15 3.47 1nmfA9 PHE 15 HB3 -0.07 0.16 0.28 -0.04 3.06 3.39 1nmfA9 PHE 15 HD2 0.26 -0.02 -0.33 -0.04 7.28 7.14 1nmfA9 PHE 15 HE2 0.18 -0.02 -0.09 -0.04 7.38 7.40 1nmfA9 PHE 15 HZ 0.15 -0.01 -0.06 -0.04 7.32 7.37 1nmfA9 GLY 16 H 0.05 0.70 0.19 -0.55 8.43 8.83 1nmfA9 GLY 16 HA2 0.00 0.05 0.85 -0.51 4.01 4.40 1nmfA9 GLY 16 HA3 -1.64 -0.04 0.32 -0.51 4.01 2.14 1nmfA9 PHE 17 H -2.11 0.52 0.32 -0.55 8.34 6.52 1nmfA9 PHE 17 HA -0.85 0.17 0.97 -0.75 4.62 4.16 1nmfA9 PHE 17 HB2 -2.25 -0.00 0.09 -0.04 3.15 0.95 1nmfA9 PHE 17 HB3 -0.65 0.07 -0.10 -0.04 3.06 2.33 1nmfA9 PHE 17 HD2 -0.46 -0.14 -0.43 -0.04 7.28 6.20 1nmfA9 PHE 17 HE2 -0.66 0.02 -0.10 -0.04 7.38 6.61 1nmfA9 PHE 17 HZ -0.33 0.03 -0.05 -0.04 7.32 6.93 1nmfA9 ILE 18 H -0.48 0.64 0.05 -0.55 8.25 7.90 1nmfA9 ILE 18 HA -0.25 0.02 0.66 -0.75 4.18 3.85 1nmfA9 ILE 18 HB -0.24 0.28 0.04 -0.04 1.89 1.93 1nmfA9 ILE 18 HG12 0.01 -0.00 -0.31 -0.04 1.49 1.15 1nmfA9 ILE 18 HG13 -0.21 -0.07 -0.31 -0.04 1.21 0.58 1nmfA9 ILE 18 HG23 0.11 -0.05 -0.25 -0.04 0.93 0.70 1nmfA9 ILE 18 HD13 -0.07 0.01 -0.21 -0.04 0.88 0.57 1nmfA9 GLU 19 H -0.07 0.57 0.09 -0.55 8.60 8.64 1nmfA9 GLU 19 HA -0.03 0.14 0.91 -0.75 4.29 4.55 1nmfA9 GLU 19 HB2 -0.05 -0.05 -0.10 -0.04 2.09 1.85 1nmfA9 GLU 19 HB3 -0.01 0.04 -0.04 -0.04 1.99 1.94 1nmfA9 GLU 19 HG2 0.00 -0.01 -0.04 -0.04 2.34 2.25 1nmfA9 GLU 19 HG3 0.02 -0.02 -0.06 -0.04 2.34 2.24 1nmfA9 VAL 20 H 0.02 0.42 -0.02 -0.55 8.24 8.11 1nmfA9 VAL 20 HA 0.02 0.11 0.91 -0.75 4.13 4.42 1nmfA9 VAL 20 HB 0.11 -0.08 -0.06 -0.04 2.12 2.04 1nmfA9 VAL 20 HG13 0.09 0.01 -0.09 -0.04 0.97 0.93 1nmfA9 VAL 20 HG23 -0.00 0.03 0.05 -0.04 0.95 0.99 1nmfA9 GLU 21 H 0.01 0.13 0.13 -0.55 8.60 8.32 1nmfA9 GLU 21 HA 0.01 0.06 0.48 -0.75 4.29 4.09 1nmfA9 GLU 21 HB2 -0.00 0.01 0.14 -0.04 2.09 2.19 1nmfA9 GLU 21 HB3 0.00 0.02 0.05 -0.04 1.99 2.03 1nmfA9 GLU 21 HG2 0.00 0.02 0.04 -0.04 2.34 2.37 1nmfA9 GLU 21 HG3 0.01 -0.01 0.01 -0.04 2.34 2.30 1nmfA9 GLY 22 H 0.01 0.15 0.21 -0.55 8.43 8.24 1nmfA9 GLY 22 HA2 0.01 -0.02 0.38 -0.51 4.01 3.87 1nmfA9 GLY 22 HA3 0.00 0.11 0.55 -0.51 4.01 4.16 1nmfA9 GLN 23 H 0.02 0.31 -0.68 -0.55 8.47 7.58 1nmfA9 GLN 23 HA 0.02 0.14 0.75 -0.75 4.36 4.51 1nmfA9 GLN 23 HB2 0.04 0.04 -0.21 -0.04 2.15 1.98 1nmfA9 GLN 23 HB3 0.05 -0.02 0.04 -0.04 2.02 2.06 1nmfA9 GLN 23 HG2 0.03 0.14 -0.11 -0.04 2.40 2.41 1nmfA9 GLN 23 HG3 0.06 -0.04 -0.06 -0.04 2.39 2.31 1nmfA9 GLN 23 HE21 0.02 0.07 0.05 -0.04 6.97 7.06 1nmfA9 GLN 23 HE22 0.01 -0.04 0.02 -0.04 7.69 7.64 1nmfA9 ASP 24 H 0.02 0.08 0.07 -0.55 8.40 8.01 1nmfA9 ASP 24 HA 0.01 0.20 0.78 -0.75 4.63 4.87 1nmfA9 ASP 24 HB2 -0.01 0.04 0.05 -0.04 2.71 2.75 1nmfA9 ASP 24 HB3 0.00 -0.10 0.20 -0.04 2.70 2.76 1nmfA9 ASP 25 H 0.01 0.13 0.14 -0.55 8.40 8.13 1nmfA9 ASP 25 HA -0.05 0.15 0.85 -0.75 4.63 4.82 1nmfA9 ASP 25 HB2 0.06 -0.05 0.20 -0.04 2.71 2.88 1nmfA9 ASP 25 HB3 0.02 -0.05 0.04 -0.04 2.70 2.66 1nmfA9 VAL 26 H -0.12 0.16 -0.00 -0.55 8.24 7.72 1nmfA9 VAL 26 HA -0.28 0.02 0.48 -0.75 4.13 3.60 1nmfA9 VAL 26 HB -0.28 -0.05 -0.01 -0.04 2.12 1.74 1nmfA9 VAL 26 HG13 -1.04 -0.08 -0.20 -0.04 0.97 -0.39 1nmfA9 VAL 26 HG23 -0.53 0.01 -0.14 -0.04 0.95 0.26 1nmfA9 PHE 27 H -0.25 0.15 0.30 -0.55 8.34 7.98 1nmfA9 PHE 27 HA -1.05 0.01 0.44 -0.75 4.62 3.26 1nmfA9 PHE 27 HB2 -0.49 0.08 0.20 -0.04 3.15 2.90 1nmfA9 PHE 27 HB3 -0.39 -0.00 0.07 -0.04 3.06 2.70 1nmfA9 PHE 27 HD2 -0.42 0.01 -0.12 -0.04 7.28 6.71 1nmfA9 PHE 27 HE2 -0.22 0.02 0.00 -0.04 7.38 7.14 1nmfA9 PHE 27 HZ -0.95 0.02 -0.06 -0.04 7.32 6.29 1nmfA9 VAL 28 H -0.78 0.41 0.43 -0.55 8.24 7.75 1nmfA9 VAL 28 HA -0.07 0.13 0.86 -0.75 4.13 4.29 1nmfA9 VAL 28 HB -0.15 -0.04 -0.05 -0.04 2.12 1.83 1nmfA9 VAL 28 HG13 -0.49 0.07 -0.30 -0.04 0.97 0.21 1nmfA9 VAL 28 HG23 -0.66 -0.10 -0.25 -0.04 0.95 -0.10 1nmfA9 HIS 29 H 0.14 0.19 0.20 -0.55 8.41 8.40 1nmfA9 HIS 29 HA 0.18 0.14 0.76 -0.75 4.63 4.96 1nmfA9 HIS 29 HB2 0.08 0.13 -0.21 -0.04 3.26 3.22 1nmfA9 HIS 29 HB3 -0.10 -0.24 0.06 -0.04 3.20 2.88 1nmfA9 HIS 29 HD2 -0.19 -0.24 0.09 -0.04 6.97 6.58 1nmfA9 HIS 29 HE1 -0.10 -0.01 0.04 -0.04 7.75 7.64 1nmfA9 PHE 30 H -0.30 0.29 0.07 -0.55 8.34 7.86 1nmfA9 PHE 30 HA 0.03 0.06 0.42 -0.75 4.62 4.38 1nmfA9 PHE 30 HB2 -0.25 0.19 0.26 -0.04 3.15 3.30 1nmfA9 PHE 30 HB3 -0.12 -0.09 0.09 -0.04 3.06 2.89 1nmfA9 PHE 30 HD2 -0.06 -0.04 0.01 -0.04 7.28 7.15 1nmfA9 PHE 30 HE2 0.20 0.04 -0.03 -0.04 7.38 7.55 1nmfA9 PHE 30 HZ 0.27 0.03 0.01 -0.04 7.32 7.58 1nmfA9 SER 31 H -0.32 -0.08 -0.91 -0.55 8.46 6.60 1nmfA9 SER 31 HA -0.07 0.38 0.94 -0.75 4.49 4.99 1nmfA9 SER 31 HB2 -0.72 -0.07 -0.02 -0.04 3.95 3.09 1nmfA9 SER 31 HB3 -0.16 0.05 -0.07 -0.04 3.93 3.71 1nmfA9 ALA 32 H -0.06 -0.08 0.07 -0.55 8.40 7.79 1nmfA9 ALA 32 HA 0.00 0.20 0.72 -0.75 4.34 4.50 1nmfA9 ALA 32 HB3 -0.00 -0.06 0.09 -0.04 1.41 1.39 1nmfA9 ILE 33 H 0.05 0.03 0.12 -0.55 8.25 7.90 1nmfA9 ILE 33 HA 0.08 -0.04 -0.07 -0.75 4.18 3.40 1nmfA9 ILE 33 HB 0.15 0.17 0.03 -0.04 1.89 2.20 1nmfA9 ILE 33 HG12 0.06 -0.07 0.11 -0.04 1.49 1.55 1nmfA9 ILE 33 HG13 0.12 -0.14 0.03 -0.04 1.21 1.18 1nmfA9 ILE 33 HG23 0.15 -0.01 -0.29 -0.04 0.93 0.74 1nmfA9 ILE 33 HD13 0.06 0.02 -0.13 -0.04 0.88 0.79 1nmfA9 GLN 34 H 0.05 -0.13 -0.92 -0.55 8.47 6.92 1nmfA9 GLN 34 HA 0.04 0.12 0.84 -0.75 4.36 4.60 1nmfA9 GLN 34 HB2 0.04 0.20 -0.15 -0.04 2.15 2.20 1nmfA9 GLN 34 HB3 0.03 -0.04 -0.09 -0.04 2.02 1.88 1nmfA9 GLN 34 HG2 0.09 -0.19 -0.45 -0.04 2.40 1.80 1nmfA9 GLN 34 HG3 0.08 0.11 -0.18 -0.04 2.39 2.36 1nmfA9 GLN 34 HE21 0.03 -0.00 -0.33 -0.04 6.97 6.63 1nmfA9 GLN 34 HE22 -0.07 -0.07 -0.43 -0.04 7.69 7.08 1nmfA9 GLY 35 H 0.03 0.00 -0.27 -0.55 8.43 7.65 1nmfA9 GLY 35 HA2 0.02 0.03 0.33 -0.51 4.01 3.88 1nmfA9 GLY 35 HA3 0.03 0.13 0.67 -0.51 4.01 4.33 1nmfA9 GLU 36 H 0.02 0.08 0.14 -0.55 8.60 8.30 1nmfA9 GLU 36 HA 0.04 -0.02 0.46 -0.75 4.29 4.02 1nmfA9 GLU 36 HB2 0.02 -0.01 0.20 -0.04 2.09 2.26 1nmfA9 GLU 36 HB3 0.03 -0.00 0.18 -0.04 1.99 2.16 1nmfA9 GLU 36 HG2 0.04 0.01 0.01 -0.04 2.34 2.36 1nmfA9 GLU 36 HG3 0.03 -0.01 0.06 -0.04 2.34 2.37 1nmfA9 GLY 37 H 0.09 0.15 0.35 -0.55 8.43 8.48 1nmfA9 GLY 37 HA2 0.10 -0.06 0.34 -0.51 4.01 3.88 1nmfA9 GLY 37 HA3 0.08 0.13 0.50 -0.51 4.01 4.20 1nmfA9 PHE 38 H 0.21 0.12 0.10 -0.55 8.34 8.21 1nmfA9 PHE 38 HA 0.05 0.15 0.72 -0.75 4.62 4.79 1nmfA9 PHE 38 HB2 -0.02 -0.04 0.16 -0.04 3.15 3.21 1nmfA9 PHE 38 HB3 -0.06 -0.01 0.24 -0.04 3.06 3.20 1nmfA9 PHE 38 HD2 -0.04 -0.02 -0.02 -0.04 7.28 7.16 1nmfA9 PHE 38 HE2 -0.17 -0.02 -0.02 -0.04 7.38 7.13 1nmfA9 PHE 38 HZ -0.31 0.01 -0.01 -0.04 7.32 6.97 1nmfA9 LYS 39 H -0.07 0.43 0.21 -0.55 8.42 8.44 1nmfA9 LYS 39 HA -0.08 0.18 0.85 -0.75 4.32 4.51 1nmfA9 LYS 39 HB2 -0.01 -0.01 -0.05 -0.04 1.87 1.76 1nmfA9 LYS 39 HB3 -0.03 -0.04 0.05 -0.04 1.79 1.73 1nmfA9 LYS 39 HG2 0.03 -0.10 -0.61 -0.04 1.46 0.74 1nmfA9 LYS 39 HG3 0.02 0.05 -0.22 -0.04 1.46 1.27 1nmfA9 LYS 39 HD2 -0.00 -0.02 -0.06 -0.04 1.69 1.57 1nmfA9 LYS 39 HD3 0.00 0.05 -0.11 -0.04 1.68 1.57 1nmfA9 LYS 39 HE2 0.02 -0.02 -0.09 -0.04 2.99 2.86 1nmfA9 LYS 39 HE3 0.03 -0.02 -0.19 -0.04 2.99 2.78 1nmfA9 THR 40 H -0.11 0.28 0.18 -0.55 8.28 8.08 1nmfA9 THR 40 HA -0.26 0.04 0.52 -0.75 4.39 3.94 1nmfA9 THR 40 HB -0.17 0.03 -0.11 -0.04 4.32 4.02 1nmfA9 THR 40 HG23 -0.33 -0.02 0.04 -0.04 1.22 0.86 1nmfA9 LEU 41 H -0.34 0.15 0.12 -0.55 8.37 7.76 1nmfA9 LEU 41 HA -0.08 0.18 0.62 -0.75 4.35 4.31 1nmfA9 LEU 41 HB2 -0.03 -0.05 0.12 -0.04 1.64 1.63 1nmfA9 LEU 41 HB3 -0.04 0.12 0.03 -0.04 1.64 1.70 1nmfA9 LEU 41 HG -0.18 -0.13 -0.49 -0.04 1.64 0.80 1nmfA9 LEU 41 HD13 -0.53 -0.01 -0.19 -0.04 0.93 0.17 1nmfA9 LEU 41 HD23 0.09 0.01 -0.16 -0.04 0.89 0.79 1nmfA9 GLU 42 H -0.02 0.13 0.10 -0.55 8.60 8.27 1nmfA9 GLU 42 HA -0.01 0.20 0.69 -0.75 4.29 4.41 1nmfA9 GLU 42 HB2 0.01 0.02 0.05 -0.04 2.09 2.13 1nmfA9 GLU 42 HB3 0.03 0.01 0.03 -0.04 1.99 2.02 1nmfA9 GLU 42 HG2 0.01 0.05 -0.00 -0.04 2.34 2.36 1nmfA9 GLU 42 HG3 -0.00 0.04 -0.02 -0.04 2.34 2.32 1nmfA9 GLU 43 H 0.07 0.20 0.08 -0.55 8.60 8.40 1nmfA9 GLU 43 HA 0.24 0.02 0.48 -0.75 4.29 4.27 1nmfA9 GLU 43 HB2 0.17 -0.00 0.17 -0.04 2.09 2.39 1nmfA9 GLU 43 HB3 0.12 0.08 0.21 -0.04 1.99 2.36 1nmfA9 GLU 43 HG2 0.15 0.13 -0.09 -0.04 2.34 2.50 1nmfA9 GLU 43 HG3 0.27 -0.37 0.10 -0.04 2.34 2.29 1nmfA9 GLY 44 H 0.12 0.47 -0.24 -0.55 8.43 8.24 1nmfA9 GLY 44 HA2 0.06 0.17 0.34 -0.51 4.01 4.07 1nmfA9 GLY 44 HA3 0.06 0.05 0.27 -0.51 4.01 3.87 1nmfA9 GLN 45 H 0.14 0.06 0.10 -0.55 8.47 8.23 1nmfA9 GLN 45 HA 0.07 0.11 0.62 -0.75 4.36 4.40 1nmfA9 GLN 45 HB2 0.15 -0.00 0.03 -0.04 2.15 2.29 1nmfA9 GLN 45 HB3 0.20 -0.07 0.03 -0.04 2.02 2.15 1nmfA9 GLN 45 HG2 0.13 0.00 -0.19 -0.04 2.40 2.30 1nmfA9 GLN 45 HG3 0.10 0.01 -0.57 -0.04 2.39 1.89 1nmfA9 GLN 45 HE21 0.05 -0.10 -0.00 -0.04 6.97 6.88 1nmfA9 GLN 45 HE22 0.03 0.05 0.05 -0.04 7.69 7.78 1nmfA9 ALA 46 H 0.04 0.17 0.24 -0.55 8.40 8.30 1nmfA9 ALA 46 HA 0.02 0.32 0.98 -0.75 4.34 4.91 1nmfA9 ALA 46 HB3 0.01 0.00 0.18 -0.04 1.41 1.56 1nmfA9 VAL 47 H 0.04 0.51 0.33 -0.55 8.24 8.56 1nmfA9 VAL 47 HA 0.03 0.10 1.18 -0.75 4.13 4.69 1nmfA9 VAL 47 HB 0.13 0.11 0.09 -0.04 2.12 2.41 1nmfA9 VAL 47 HG13 0.09 -0.00 -0.44 -0.04 0.97 0.58 1nmfA9 VAL 47 HG23 0.19 -0.03 -0.17 -0.04 0.95 0.90 1nmfA9 SER 48 H 0.00 0.55 0.21 -0.55 8.46 8.67 1nmfA9 SER 48 HA -0.34 0.29 1.20 -0.75 4.49 4.89 1nmfA9 SER 48 HB2 -0.13 0.11 0.01 -0.04 3.95 3.89 1nmfA9 SER 48 HB3 -0.07 -0.10 -0.05 -0.04 3.93 3.66 1nmfA9 PHE 49 H -0.75 0.59 0.27 -0.55 8.34 7.90 1nmfA9 PHE 49 HA -0.01 0.25 0.57 -0.75 4.62 4.68 1nmfA9 PHE 49 HB2 -0.02 -0.24 -0.04 -0.04 3.15 2.80 1nmfA9 PHE 49 HB3 -0.02 0.01 -0.20 -0.04 3.06 2.81 1nmfA9 PHE 49 HD2 -0.03 -0.04 -0.60 -0.04 7.28 6.57 1nmfA9 PHE 49 HE2 -0.05 -0.03 -0.21 -0.04 7.38 7.05 1nmfA9 PHE 49 HZ -0.05 0.04 -0.19 -0.04 7.32 7.08 1nmfA9 GLU 50 H 0.24 0.04 0.00 -0.55 8.60 8.34 1nmfA9 GLU 50 HA 0.14 0.22 0.92 -0.75 4.29 4.82 1nmfA9 GLU 50 HB2 0.07 -0.03 0.05 -0.04 2.09 2.13 1nmfA9 GLU 50 HB3 0.06 0.00 0.10 -0.04 1.99 2.11 1nmfA9 GLU 50 HG2 0.03 0.05 0.02 -0.04 2.34 2.41 1nmfA9 GLU 50 HG3 0.02 0.02 -0.02 -0.04 2.34 2.32 1nmfA9 ILE 51 H 0.32 0.18 -0.09 -0.55 8.25 8.11 1nmfA9 ILE 51 HA -0.03 0.13 0.04 -0.75 4.18 3.57 1nmfA9 ILE 51 HB 0.14 0.02 0.05 -0.04 1.89 2.06 1nmfA9 ILE 51 HG12 -0.17 -0.10 -0.29 -0.04 1.49 0.89 1nmfA9 ILE 51 HG13 0.05 -0.07 -0.21 -0.04 1.21 0.94 1nmfA9 ILE 51 HG23 -0.00 0.01 -0.17 -0.04 0.93 0.72 1nmfA9 ILE 51 HD13 0.18 0.03 -0.14 -0.04 0.88 0.91 1nmfA9 VAL 52 H -0.04 0.49 0.34 -0.55 8.24 8.49 1nmfA9 VAL 52 HA -0.00 0.19 0.76 -0.75 4.13 4.33 1nmfA9 VAL 52 HB -0.02 -0.04 0.11 -0.04 2.12 2.13 1nmfA9 VAL 52 HG13 -0.00 0.04 -0.04 -0.04 0.97 0.93 1nmfA9 VAL 52 HG23 -0.04 0.03 -0.13 -0.04 0.95 0.77 1nmfA9 GLU 53 H -0.02 0.19 0.09 -0.55 8.60 8.31 1nmfA9 GLU 53 HA -0.03 0.15 0.85 -0.75 4.29 4.51 1nmfA9 GLU 53 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.13 1nmfA9 GLU 53 HB3 -0.01 0.04 -0.06 -0.04 1.99 1.92 1nmfA9 GLU 53 HG2 -0.01 0.08 -0.33 -0.04 2.34 2.04 1nmfA9 GLU 53 HG3 -0.01 -0.04 -0.18 -0.04 2.34 2.08 1nmfA9 GLY 54 H -0.04 0.54 -0.03 -0.55 8.43 8.36 1nmfA9 GLY 54 HA2 -0.03 0.20 0.88 -0.51 4.01 4.55 1nmfA9 GLY 54 HA3 -0.04 0.00 0.26 -0.51 4.01 3.72 1nmfA9 ASN 55 H -0.03 0.14 0.12 -0.55 8.53 8.21 1nmfA9 ASN 55 HA -0.02 0.06 0.36 -0.75 4.76 4.41 1nmfA9 ASN 55 HB2 -0.02 -0.03 0.17 -0.04 2.88 2.95 1nmfA9 ASN 55 HB3 -0.02 0.05 -0.02 -0.04 2.79 2.76 1nmfA9 ASN 55 HD21 -0.02 -0.04 0.07 -0.04 7.03 7.01 1nmfA9 ASN 55 HD22 -0.01 0.02 0.03 -0.04 7.74 7.74 1nmfA9 ARG 56 H -0.04 0.03 -0.23 -0.55 8.46 7.67 1nmfA9 ARG 56 HA -0.01 0.07 0.47 -0.75 4.34 4.10 1nmfA9 ARG 56 HB2 -0.06 -0.03 0.04 -0.04 1.90 1.81 1nmfA9 ARG 56 HB3 -0.03 0.02 0.17 -0.04 1.80 1.93 1nmfA9 ARG 56 HG2 -0.01 0.03 0.03 -0.04 1.67 1.67 1nmfA9 ARG 56 HG3 -0.03 -0.07 -0.01 -0.04 1.67 1.51 1nmfA9 ARG 56 HD2 -0.04 -0.02 -0.00 -0.04 3.22 3.12 1nmfA9 ARG 56 HD3 -0.07 0.01 0.01 -0.04 3.22 3.13 1nmfA9 GLY 57 H -0.02 0.46 -0.71 -0.55 8.43 7.60 1nmfA9 GLY 57 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.77 1nmfA9 GLY 57 HA3 -0.01 0.17 0.82 -0.51 4.01 4.47 1nmfA9 PRO 58 HA -0.04 0.30 0.72 -0.51 4.44 4.92 1nmfA9 PRO 58 HB2 -0.03 -0.06 -0.07 -0.04 2.28 2.08 1nmfA9 PRO 58 HB3 -0.01 0.07 0.04 -0.04 2.02 2.08 1nmfA9 PRO 58 HG2 -0.01 -0.03 0.07 -0.04 2.03 2.01 1nmfA9 PRO 58 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 1nmfA9 PRO 58 HD2 -0.01 0.13 0.24 -0.04 3.68 3.99 1nmfA9 PRO 58 HD3 -0.01 0.11 0.20 -0.04 3.65 3.90 1nmfA9 GLN 59 H -0.07 0.43 0.26 -0.55 8.47 8.54 1nmfA9 GLN 59 HA -0.17 -0.02 0.56 -0.75 4.36 3.97 1nmfA9 GLN 59 HB2 -0.11 0.06 -0.47 -0.04 2.15 1.59 1nmfA9 GLN 59 HB3 -0.16 0.06 -0.16 -0.04 2.02 1.72 1nmfA9 GLN 59 HG2 -0.13 -0.12 0.21 -0.04 2.40 2.31 1nmfA9 GLN 59 HG3 -0.11 0.20 0.22 -0.04 2.39 2.66 1nmfA9 GLN 59 HE21 -0.38 -0.04 -0.06 -0.04 6.97 6.45 1nmfA9 GLN 59 HE22 -0.23 0.02 -0.10 -0.04 7.69 7.34 1nmfA9 ALA 60 H -0.38 0.11 0.12 -0.55 8.40 7.70 1nmfA9 ALA 60 HA -0.21 0.11 0.34 -0.75 4.34 3.82 1nmfA9 ALA 60 HB3 -1.07 0.02 -0.07 -0.04 1.41 0.25 1nmfA9 ALA 61 H -0.04 -0.03 0.08 -0.55 8.40 7.86 1nmfA9 ALA 61 HA -0.08 0.21 0.84 -0.75 4.34 4.56 1nmfA9 ALA 61 HB3 -0.05 0.04 -0.04 -0.04 1.41 1.32 1nmfA9 ASN 62 H 0.02 -0.02 0.08 -0.55 8.53 8.06 1nmfA9 ASN 62 HA 0.02 0.25 0.86 -0.75 4.76 5.13 1nmfA9 ASN 62 HB2 0.01 -0.05 0.02 -0.04 2.88 2.82 1nmfA9 ASN 62 HB3 0.03 0.00 0.21 -0.04 2.79 2.99 1nmfA9 ASN 62 HD21 0.02 -0.02 0.05 -0.04 7.03 7.03 1nmfA9 ASN 62 HD22 0.01 0.00 0.02 -0.04 7.74 7.74 1nmfA9 VAL 63 H 0.04 0.01 -0.54 -0.55 8.24 7.19 1nmfA9 VAL 63 HA 0.20 0.15 0.49 -0.75 4.13 4.22 1nmfA9 VAL 63 HB 0.08 -0.10 -0.16 -0.04 2.12 1.90 1nmfA9 VAL 63 HG13 0.31 0.05 -0.25 -0.04 0.97 1.05 1nmfA9 VAL 63 HG23 -0.07 -0.05 -0.19 -0.04 0.95 0.60 1nmfA9 THR 64 H 0.11 0.34 0.30 -0.55 8.28 8.48 1nmfA9 THR 64 HA 0.06 0.49 0.70 -0.75 4.39 4.89 1nmfA9 THR 64 HB 0.03 -0.02 -0.01 -0.04 4.32 4.28 1nmfA9 THR 64 HG23 0.03 -0.01 0.09 -0.04 1.22 1.29 1nmfA9 LYS 65 H 0.03 0.19 0.20 -0.55 8.42 8.28 1nmfA9 LYS 65 HA 0.04 0.07 0.65 -0.75 4.32 4.33 1nmfA9 LYS 65 HB2 0.03 0.02 0.17 -0.04 1.87 2.05 1nmfA9 LYS 65 HB3 0.02 0.05 -0.07 -0.04 1.79 1.74 1nmfA9 LYS 65 HG2 0.02 0.02 0.07 -0.04 1.46 1.53 1nmfA9 LYS 65 HG3 0.04 -0.03 0.02 -0.04 1.46 1.45 1nmfA9 LYS 65 HD2 0.03 0.03 -0.01 -0.04 1.69 1.69 1nmfA9 LYS 65 HD3 0.02 0.02 0.01 -0.04 1.68 1.68 1nmfA9 LYS 65 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 1nmfA9 LYS 65 HE3 0.02 -0.05 -0.06 -0.04 2.99 2.86 1nmfA9 GLU 66 H 0.01 0.53 0.39 -0.55 8.60 8.99 1nmfA9 GLU 66 HA -0.02 -0.02 0.35 -0.75 4.29 3.85 1nmfA9 GLU 66 HB2 -0.02 -0.03 -0.08 -0.04 2.09 1.92 1nmfA9 GLU 66 HB3 -0.00 0.01 0.19 -0.04 1.99 2.15 1nmfA9 GLU 66 HG2 -0.02 -0.02 -0.05 -0.04 2.34 2.21 1nmfA9 GLU 66 HG3 -0.01 -0.04 -0.33 -0.04 2.34 1.92 1nmfA9 ALA 67 H -0.01 0.17 0.15 -0.55 8.40 8.17 1nmfA9 ALA 67 HA -0.00 0.22 0.72 -0.75 4.34 4.52 1nmfA9 ALA 67 HB3 0.00 0.02 0.05 -0.04 1.41 1.44