============================================================================= 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 3.125 -9.866 -0.409 -99.200 -91.000 TRP6 8 1.020 3.178 -8.686 -2.481 -99.200 -91.000 PHE 9 1.000 5.799 -1.891 -1.850 -99.200 -91.000 PHE 15 1.000 2.495 -6.801 -8.241 -99.200 -91.000 PHE 17 1.000 -1.022 -7.637 -3.955 -99.200 -91.000 PHE 27 1.000 -2.365 -4.225 -6.577 -99.200 -91.000 HIS 29 0.900 2.216 0.537 -9.384 -99.200 -91.000 PHE 30 1.000 6.335 1.660 -9.071 -99.200 -91.000 PHE 38 1.000 10.287 5.800 -7.557 -99.200 -91.000 PHE 49 1.000 -4.394 1.922 3.040 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nmfA4 MET 1 HA -0.06 -0.02 0.12 -0.75 4.52 3.81 1nmfA4 MET 1 HB2 -0.03 -0.03 0.07 -0.04 2.15 2.12 1nmfA4 MET 1 HB3 -0.06 -0.01 0.01 -0.04 2.03 1.93 1nmfA4 MET 1 HG2 -0.01 -0.02 -0.04 -0.04 2.63 2.51 1nmfA4 MET 1 HG3 -0.01 -0.01 -0.04 -0.04 2.56 2.46 1nmfA4 MET 1 HE3 0.02 0.02 -0.09 -0.04 2.10 2.01 1nmfA4 LEU 2 H -0.19 0.34 0.30 -0.55 8.37 8.27 1nmfA4 LEU 2 HA -0.14 0.19 0.88 -0.75 4.35 4.52 1nmfA4 LEU 2 HB2 -0.13 -0.02 0.17 -0.04 1.64 1.62 1nmfA4 LEU 2 HB3 -0.11 0.01 0.08 -0.04 1.64 1.58 1nmfA4 LEU 2 HG -0.10 -0.06 -0.02 -0.04 1.64 1.42 1nmfA4 LEU 2 HD13 -1.02 -0.05 -0.18 -0.04 0.93 -0.36 1nmfA4 LEU 2 HD23 -0.20 -0.05 -0.12 -0.04 0.89 0.48 1nmfA4 GLU 3 H -0.19 0.14 0.22 -0.55 8.60 8.22 1nmfA4 GLU 3 HA -0.31 0.32 1.17 -0.75 4.29 4.72 1nmfA4 GLU 3 HB2 -0.11 -0.04 0.07 -0.04 2.09 1.97 1nmfA4 GLU 3 HB3 -0.08 -0.02 -0.01 -0.04 1.99 1.84 1nmfA4 GLU 3 HG2 -0.11 0.22 -0.00 -0.04 2.34 2.41 1nmfA4 GLU 3 HG3 -0.07 -0.05 -0.07 -0.04 2.34 2.11 1nmfA4 GLY 4 H -0.07 0.59 0.38 -0.55 8.43 8.78 1nmfA4 GLY 4 HA2 0.06 0.20 0.82 -0.51 4.01 4.58 1nmfA4 GLY 4 HA3 0.33 -0.06 0.19 -0.51 4.01 3.96 1nmfA4 LYS 5 H 0.07 0.41 0.18 -0.55 8.42 8.54 1nmfA4 LYS 5 HA 0.04 0.30 0.98 -0.75 4.32 4.89 1nmfA4 LYS 5 HB2 0.02 0.04 0.14 -0.04 1.87 2.03 1nmfA4 LYS 5 HB3 0.02 0.03 -0.02 -0.04 1.79 1.78 1nmfA4 LYS 5 HG2 0.01 0.05 -0.14 -0.04 1.46 1.34 1nmfA4 LYS 5 HG3 0.02 -0.20 -0.78 -0.04 1.46 0.46 1nmfA4 LYS 5 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 1nmfA4 LYS 5 HD3 0.01 0.02 -0.05 -0.04 1.68 1.62 1nmfA4 LYS 5 HE2 -0.00 -0.01 -0.14 -0.04 2.99 2.80 1nmfA4 LYS 5 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 1nmfA4 VAL 6 H 0.03 0.52 0.16 -0.55 8.24 8.40 1nmfA4 VAL 6 HA -0.05 0.07 0.51 -0.75 4.13 3.90 1nmfA4 VAL 6 HB 0.04 -0.14 0.12 -0.04 2.12 2.10 1nmfA4 VAL 6 HG13 0.06 0.04 -0.48 -0.04 0.97 0.54 1nmfA4 VAL 6 HG23 0.17 0.05 -0.15 -0.04 0.95 0.99 1nmfA4 LYS 7 H -0.25 0.50 0.39 -0.55 8.42 8.51 1nmfA4 LYS 7 HA 0.03 0.18 0.79 -0.75 4.32 4.57 1nmfA4 LYS 7 HB2 -0.12 -0.02 -0.07 -0.04 1.87 1.61 1nmfA4 LYS 7 HB3 -0.06 0.01 -0.05 -0.04 1.79 1.65 1nmfA4 LYS 7 HG2 0.08 0.02 0.10 -0.04 1.46 1.63 1nmfA4 LYS 7 HG3 0.04 -0.01 -0.04 -0.04 1.46 1.42 1nmfA4 LYS 7 HD2 0.27 -0.01 -0.03 -0.04 1.69 1.88 1nmfA4 LYS 7 HD3 0.12 0.00 -0.01 -0.04 1.68 1.75 1nmfA4 LYS 7 HE2 0.10 0.00 -0.09 -0.04 2.99 2.96 1nmfA4 LYS 7 HE3 0.25 -0.00 -0.05 -0.04 2.99 3.15 1nmfA4 TRP 8 H -0.40 0.18 0.21 -0.55 7.97 7.42 1nmfA4 TRP 8 HA 0.09 0.00 0.37 -0.75 4.62 4.34 1nmfA4 TRP 8 HB2 0.03 0.02 0.08 -0.04 3.23 3.31 1nmfA4 TRP 8 HB3 0.02 0.29 0.08 -0.04 3.23 3.58 1nmfA4 TRP 8 HD1 -0.01 0.09 -0.24 -0.04 7.22 7.02 1nmfA4 TRP 8 HE1 -0.17 0.04 -0.07 -0.04 10.20 9.96 1nmfA4 TRP 8 HE3 0.03 0.14 -1.08 -0.04 7.59 6.63 1nmfA4 TRP 8 HZ2 -1.85 0.07 -0.09 -0.04 7.44 5.52 1nmfA4 TRP 8 HZ3 0.02 0.08 -0.16 -0.04 7.13 7.02 1nmfA4 TRP 8 HH2 -0.01 0.08 -0.23 -0.04 7.19 6.99 1nmfA4 PHE 9 H 0.48 0.19 0.16 -0.55 8.34 8.62 1nmfA4 PHE 9 HA 0.06 0.03 1.04 -0.75 4.62 4.99 1nmfA4 PHE 9 HB2 0.08 0.01 -0.09 -0.04 3.15 3.11 1nmfA4 PHE 9 HB3 0.12 -0.00 -0.01 -0.04 3.06 3.13 1nmfA4 PHE 9 HD2 0.01 -0.09 -0.11 -0.04 7.28 7.05 1nmfA4 PHE 9 HE2 0.06 0.03 -0.18 -0.04 7.38 7.25 1nmfA4 PHE 9 HZ 0.06 0.01 -0.30 -0.04 7.32 7.06 1nmfA4 ASN 10 H -0.10 0.24 0.37 -0.55 8.53 8.48 1nmfA4 ASN 10 HA 0.12 0.15 0.89 -0.75 4.76 5.16 1nmfA4 ASN 10 HB2 0.38 0.11 0.05 -0.04 2.88 3.38 1nmfA4 ASN 10 HB3 -0.48 -0.14 0.21 -0.04 2.79 2.34 1nmfA4 ASN 10 HD21 -0.96 0.02 -0.10 -0.04 7.03 5.95 1nmfA4 ASN 10 HD22 -0.65 -0.01 -0.15 -0.04 7.74 6.89 1nmfA4 SER 11 H 0.40 0.11 -0.15 -0.55 8.46 8.27 1nmfA4 SER 11 HA 0.32 -0.01 0.26 -0.75 4.49 4.30 1nmfA4 SER 11 HB2 0.23 0.09 -0.04 -0.04 3.95 4.20 1nmfA4 SER 11 HB3 0.65 -0.00 0.07 -0.04 3.93 4.60 1nmfA4 GLU 12 H 0.09 0.07 -0.26 -0.55 8.60 7.94 1nmfA4 GLU 12 HA 0.03 0.10 0.43 -0.75 4.29 4.09 1nmfA4 GLU 12 HB2 0.02 0.01 0.07 -0.04 2.09 2.15 1nmfA4 GLU 12 HB3 0.01 -0.04 0.06 -0.04 1.99 1.98 1nmfA4 GLU 12 HG2 -0.01 -0.00 -0.04 -0.04 2.34 2.26 1nmfA4 GLU 12 HG3 -0.02 0.05 -0.37 -0.04 2.34 1.96 1nmfA4 LYS 13 H -0.11 0.07 -0.20 -0.55 8.42 7.62 1nmfA4 LYS 13 HA -0.12 0.08 0.48 -0.75 4.32 4.01 1nmfA4 LYS 13 HB2 -0.36 -0.03 0.19 -0.04 1.87 1.62 1nmfA4 LYS 13 HB3 -0.56 0.00 0.12 -0.04 1.79 1.32 1nmfA4 LYS 13 HG2 -0.15 -0.01 0.05 -0.04 1.46 1.31 1nmfA4 LYS 13 HG3 -0.11 0.04 0.06 -0.04 1.46 1.41 1nmfA4 LYS 13 HD2 -0.07 0.00 -0.10 -0.04 1.69 1.48 1nmfA4 LYS 13 HD3 -0.11 -0.07 0.05 -0.04 1.68 1.51 1nmfA4 LYS 13 HE2 -0.10 -0.01 0.02 -0.04 2.99 2.86 1nmfA4 LYS 13 HE3 -0.09 0.02 0.01 -0.04 2.99 2.89 1nmfA4 GLY 14 H -0.06 0.31 -0.80 -0.55 8.43 7.33 1nmfA4 GLY 14 HA2 0.22 -0.01 0.30 -0.51 4.01 4.01 1nmfA4 GLY 14 HA3 0.05 0.14 0.78 -0.51 4.01 4.48 1nmfA4 PHE 15 H -0.43 0.49 -0.15 -0.55 8.34 7.70 1nmfA4 PHE 15 HA -0.44 -0.07 0.42 -0.75 4.62 3.77 1nmfA4 PHE 15 HB2 -0.00 0.05 0.18 -0.04 3.15 3.34 1nmfA4 PHE 15 HB3 0.08 0.27 0.15 -0.04 3.06 3.53 1nmfA4 PHE 15 HD2 0.28 0.02 -0.54 -0.04 7.28 7.00 1nmfA4 PHE 15 HE2 0.11 -0.01 -0.11 -0.04 7.38 7.34 1nmfA4 PHE 15 HZ 0.01 -0.01 -0.07 -0.04 7.32 7.21 1nmfA4 GLY 16 H -0.28 0.75 0.26 -0.55 8.43 8.62 1nmfA4 GLY 16 HA2 -0.23 0.04 0.80 -0.51 4.01 4.11 1nmfA4 GLY 16 HA3 -1.88 -0.03 0.32 -0.51 4.01 1.90 1nmfA4 PHE 17 H -1.91 0.52 0.33 -0.55 8.34 6.73 1nmfA4 PHE 17 HA -0.71 0.16 0.99 -0.75 4.62 4.31 1nmfA4 PHE 17 HB2 -2.15 -0.00 0.11 -0.04 3.15 1.06 1nmfA4 PHE 17 HB3 -0.58 0.07 -0.07 -0.04 3.06 2.44 1nmfA4 PHE 17 HD2 -0.36 -0.14 -0.42 -0.04 7.28 6.32 1nmfA4 PHE 17 HE2 -0.69 0.03 -0.10 -0.04 7.38 6.58 1nmfA4 PHE 17 HZ -0.39 0.03 -0.05 -0.04 7.32 6.87 1nmfA4 ILE 18 H -0.37 0.56 0.06 -0.55 8.25 7.96 1nmfA4 ILE 18 HA -0.12 0.03 0.73 -0.75 4.18 4.06 1nmfA4 ILE 18 HB -0.19 0.26 0.06 -0.04 1.89 1.98 1nmfA4 ILE 18 HG12 0.10 -0.02 -0.30 -0.04 1.49 1.22 1nmfA4 ILE 18 HG13 0.01 -0.04 -0.31 -0.04 1.21 0.82 1nmfA4 ILE 18 HG23 0.13 -0.05 -0.27 -0.04 0.93 0.70 1nmfA4 ILE 18 HD13 -0.01 0.02 -0.23 -0.04 0.88 0.63 1nmfA4 GLU 19 H -0.01 0.54 0.12 -0.55 8.60 8.70 1nmfA4 GLU 19 HA 0.01 0.12 0.76 -0.75 4.29 4.41 1nmfA4 GLU 19 HB2 -0.00 -0.04 -0.20 -0.04 2.09 1.81 1nmfA4 GLU 19 HB3 0.01 0.09 0.02 -0.04 1.99 2.08 1nmfA4 GLU 19 HG2 0.03 0.07 -0.15 -0.04 2.34 2.25 1nmfA4 GLU 19 HG3 0.04 -0.03 -0.06 -0.04 2.34 2.25 1nmfA4 VAL 20 H 0.05 0.44 -0.05 -0.55 8.24 8.12 1nmfA4 VAL 20 HA 0.04 0.12 0.92 -0.75 4.13 4.45 1nmfA4 VAL 20 HB 0.14 -0.14 -0.10 -0.04 2.12 1.98 1nmfA4 VAL 20 HG13 0.11 -0.01 -0.11 -0.04 0.97 0.92 1nmfA4 VAL 20 HG23 0.02 0.12 0.12 -0.04 0.95 1.17 1nmfA4 GLU 21 H 0.02 0.13 0.15 -0.55 8.60 8.35 1nmfA4 GLU 21 HA 0.02 0.06 0.47 -0.75 4.29 4.09 1nmfA4 GLU 21 HB2 0.01 -0.00 0.16 -0.04 2.09 2.23 1nmfA4 GLU 21 HB3 0.01 0.04 0.03 -0.04 1.99 2.03 1nmfA4 GLU 21 HG2 0.01 -0.05 0.12 -0.04 2.34 2.38 1nmfA4 GLU 21 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 1nmfA4 GLY 22 H 0.02 0.14 0.20 -0.55 8.43 8.25 1nmfA4 GLY 22 HA2 0.01 -0.02 0.38 -0.51 4.01 3.88 1nmfA4 GLY 22 HA3 0.01 0.12 0.58 -0.51 4.01 4.21 1nmfA4 GLN 23 H 0.03 0.34 -0.66 -0.55 8.47 7.63 1nmfA4 GLN 23 HA 0.03 0.13 0.74 -0.75 4.36 4.51 1nmfA4 GLN 23 HB2 0.06 0.03 -0.22 -0.04 2.15 1.98 1nmfA4 GLN 23 HB3 0.07 0.02 0.00 -0.04 2.02 2.07 1nmfA4 GLN 23 HG2 0.05 -0.08 0.04 -0.04 2.40 2.36 1nmfA4 GLN 23 HG3 0.04 0.15 -0.04 -0.04 2.39 2.49 1nmfA4 GLN 23 HE21 0.03 0.06 -0.12 -0.04 6.97 6.90 1nmfA4 GLN 23 HE22 0.05 -0.04 -0.05 -0.04 7.69 7.60 1nmfA4 ASP 24 H 0.03 0.08 0.06 -0.55 8.40 8.03 1nmfA4 ASP 24 HA 0.03 0.19 0.78 -0.75 4.63 4.87 1nmfA4 ASP 24 HB2 0.02 -0.00 0.10 -0.04 2.71 2.78 1nmfA4 ASP 24 HB3 0.02 0.11 0.13 -0.04 2.70 2.91 1nmfA4 ASP 25 H 0.03 0.12 0.16 -0.55 8.40 8.16 1nmfA4 ASP 25 HA -0.02 0.09 0.83 -0.75 4.63 4.78 1nmfA4 ASP 25 HB2 0.02 0.02 0.02 -0.04 2.71 2.73 1nmfA4 ASP 25 HB3 0.07 -0.05 0.13 -0.04 2.70 2.81 1nmfA4 VAL 26 H -0.10 0.11 -0.20 -0.55 8.24 7.50 1nmfA4 VAL 26 HA -0.22 0.10 0.60 -0.75 4.13 3.85 1nmfA4 VAL 26 HB -0.29 -0.08 -0.04 -0.04 2.12 1.67 1nmfA4 VAL 26 HG13 -1.00 -0.07 -0.22 -0.04 0.97 -0.35 1nmfA4 VAL 26 HG23 -0.29 0.02 -0.19 -0.04 0.95 0.44 1nmfA4 PHE 27 H -0.18 0.21 0.26 -0.55 8.34 8.07 1nmfA4 PHE 27 HA -0.94 0.01 0.43 -0.75 4.62 3.36 1nmfA4 PHE 27 HB2 -0.42 0.09 0.19 -0.04 3.15 2.97 1nmfA4 PHE 27 HB3 -0.33 -0.00 0.07 -0.04 3.06 2.76 1nmfA4 PHE 27 HD2 -0.36 0.01 -0.14 -0.04 7.28 6.75 1nmfA4 PHE 27 HE2 -0.08 0.03 -0.00 -0.04 7.38 7.28 1nmfA4 PHE 27 HZ -0.38 0.02 -0.04 -0.04 7.32 6.88 1nmfA4 VAL 28 H -0.70 0.40 0.42 -0.55 8.24 7.81 1nmfA4 VAL 28 HA -0.01 0.14 0.88 -0.75 4.13 4.38 1nmfA4 VAL 28 HB 0.05 -0.04 -0.09 -0.04 2.12 2.00 1nmfA4 VAL 28 HG13 -0.26 0.07 -0.31 -0.04 0.97 0.42 1nmfA4 VAL 28 HG23 -0.28 -0.11 -0.22 -0.04 0.95 0.30 1nmfA4 HIS 29 H 0.12 0.21 0.13 -0.55 8.41 8.34 1nmfA4 HIS 29 HA -0.06 0.15 0.81 -0.75 4.63 4.78 1nmfA4 HIS 29 HB2 -0.00 0.11 -0.18 -0.04 3.26 3.16 1nmfA4 HIS 29 HB3 -0.10 -0.18 0.10 -0.04 3.20 2.97 1nmfA4 HIS 29 HD2 0.06 -0.00 0.08 -0.04 6.97 7.07 1nmfA4 HIS 29 HE1 -0.94 0.01 -0.00 -0.04 7.75 6.77 1nmfA4 PHE 30 H -0.43 0.25 0.03 -0.55 8.34 7.64 1nmfA4 PHE 30 HA 0.25 0.10 0.26 -0.75 4.62 4.48 1nmfA4 PHE 30 HB2 0.33 0.13 0.06 -0.04 3.15 3.63 1nmfA4 PHE 30 HB3 0.27 -0.05 0.03 -0.04 3.06 3.27 1nmfA4 PHE 30 HD2 0.28 -0.03 -0.25 -0.04 7.28 7.24 1nmfA4 PHE 30 HE2 0.12 0.07 -0.04 -0.04 7.38 7.49 1nmfA4 PHE 30 HZ 0.23 0.04 -0.01 -0.04 7.32 7.54 1nmfA4 SER 31 H 0.16 -0.08 -0.90 -0.55 8.46 7.09 1nmfA4 SER 31 HA 0.30 0.23 0.72 -0.75 4.49 4.98 1nmfA4 SER 31 HB2 0.02 0.04 0.01 -0.04 3.95 3.99 1nmfA4 SER 31 HB3 -0.27 -0.07 0.04 -0.04 3.93 3.58 1nmfA4 ALA 32 H 0.08 0.06 0.05 -0.55 8.40 8.05 1nmfA4 ALA 32 HA 0.05 0.22 0.80 -0.75 4.34 4.65 1nmfA4 ALA 32 HB3 0.02 -0.07 0.13 -0.04 1.41 1.45 1nmfA4 ILE 33 H 0.14 0.32 0.07 -0.55 8.25 8.23 1nmfA4 ILE 33 HA 0.10 0.33 -0.12 -0.75 4.18 3.74 1nmfA4 ILE 33 HB 0.18 0.04 -0.25 -0.04 1.89 1.82 1nmfA4 ILE 33 HG12 0.12 -0.02 -0.17 -0.04 1.49 1.38 1nmfA4 ILE 33 HG13 0.13 -0.04 0.05 -0.04 1.21 1.31 1nmfA4 ILE 33 HG23 0.10 -0.03 -0.29 -0.04 0.93 0.67 1nmfA4 ILE 33 HD13 0.28 -0.08 -0.24 -0.04 0.88 0.81 1nmfA4 GLN 34 H 0.16 -0.07 -1.24 -0.55 8.47 6.78 1nmfA4 GLN 34 HA 0.17 -0.02 0.28 -0.75 4.36 4.03 1nmfA4 GLN 34 HB2 0.16 0.04 -0.11 -0.04 2.15 2.20 1nmfA4 GLN 34 HB3 0.26 0.03 0.05 -0.04 2.02 2.31 1nmfA4 GLN 34 HG2 0.12 0.07 0.07 -0.04 2.40 2.61 1nmfA4 GLN 34 HG3 0.12 -0.13 -0.44 -0.04 2.39 1.90 1nmfA4 GLN 34 HE21 0.07 0.27 0.10 -0.04 6.97 7.36 1nmfA4 GLN 34 HE22 0.06 -0.10 -0.01 -0.04 7.69 7.60 1nmfA4 GLY 35 H 0.08 0.12 -0.52 -0.55 8.43 7.56 1nmfA4 GLY 35 HA2 0.05 -0.03 0.31 -0.51 4.01 3.83 1nmfA4 GLY 35 HA3 0.04 -0.05 0.40 -0.51 4.01 3.90 1nmfA4 GLU 36 H 0.02 0.05 0.15 -0.55 8.60 8.28 1nmfA4 GLU 36 HA 0.03 -0.04 0.39 -0.75 4.29 3.92 1nmfA4 GLU 36 HB2 0.01 -0.00 0.24 -0.04 2.09 2.30 1nmfA4 GLU 36 HB3 0.02 -0.01 0.10 -0.04 1.99 2.06 1nmfA4 GLU 36 HG2 0.02 -0.01 0.05 -0.04 2.34 2.36 1nmfA4 GLU 36 HG3 0.02 -0.01 0.06 -0.04 2.34 2.37 1nmfA4 GLY 37 H 0.06 0.12 0.28 -0.55 8.43 8.34 1nmfA4 GLY 37 HA2 0.08 -0.10 0.37 -0.51 4.01 3.85 1nmfA4 GLY 37 HA3 0.05 0.11 0.67 -0.51 4.01 4.33 1nmfA4 PHE 38 H 0.21 0.05 0.09 -0.55 8.34 8.12 1nmfA4 PHE 38 HA 0.07 0.21 0.68 -0.75 4.62 4.82 1nmfA4 PHE 38 HB2 0.06 0.01 0.10 -0.04 3.15 3.28 1nmfA4 PHE 38 HB3 0.02 -0.06 0.22 -0.04 3.06 3.20 1nmfA4 PHE 38 HD2 0.07 0.05 0.06 -0.04 7.28 7.41 1nmfA4 PHE 38 HE2 -0.21 -0.05 -0.07 -0.04 7.38 7.01 1nmfA4 PHE 38 HZ -0.31 -0.05 -0.10 -0.04 7.32 6.82 1nmfA4 LYS 39 H -0.16 0.52 0.14 -0.55 8.42 8.36 1nmfA4 LYS 39 HA -0.34 0.09 0.86 -0.75 4.32 4.19 1nmfA4 LYS 39 HB2 -0.11 0.12 -0.01 -0.04 1.87 1.84 1nmfA4 LYS 39 HB3 -0.14 0.02 0.02 -0.04 1.79 1.65 1nmfA4 LYS 39 HG2 -0.09 -0.01 -0.15 -0.04 1.46 1.17 1nmfA4 LYS 39 HG3 -0.05 0.11 -0.23 -0.04 1.46 1.26 1nmfA4 LYS 39 HD2 -0.07 -0.00 -0.01 -0.04 1.69 1.57 1nmfA4 LYS 39 HD3 -0.05 -0.06 -0.02 -0.04 1.68 1.51 1nmfA4 LYS 39 HE2 -0.03 -0.07 -0.01 -0.04 2.99 2.84 1nmfA4 LYS 39 HE3 -0.02 0.08 -0.02 -0.04 2.99 2.99 1nmfA4 THR 40 H -0.25 0.09 0.11 -0.55 8.28 7.67 1nmfA4 THR 40 HA -0.22 0.15 0.70 -0.75 4.39 4.27 1nmfA4 THR 40 HB -0.12 -0.03 0.05 -0.04 4.32 4.17 1nmfA4 THR 40 HG23 -0.18 0.01 -0.01 -0.04 1.22 1.01 1nmfA4 LEU 41 H -0.34 0.13 0.12 -0.55 8.37 7.73 1nmfA4 LEU 41 HA -0.21 0.18 0.72 -0.75 4.35 4.29 1nmfA4 LEU 41 HB2 -0.88 -0.09 -0.13 -0.04 1.64 0.49 1nmfA4 LEU 41 HB3 -0.29 0.03 0.00 -0.04 1.64 1.34 1nmfA4 LEU 41 HG -0.22 0.39 -0.85 -0.04 1.64 0.92 1nmfA4 LEU 41 HD13 -0.41 0.02 -0.22 -0.04 0.93 0.27 1nmfA4 LEU 41 HD23 -0.12 -0.00 -0.22 -0.04 0.89 0.51 1nmfA4 GLU 42 H -0.14 0.18 0.10 -0.55 8.60 8.19 1nmfA4 GLU 42 HA -0.05 0.13 0.82 -0.75 4.29 4.44 1nmfA4 GLU 42 HB2 -0.05 0.02 0.07 -0.04 2.09 2.09 1nmfA4 GLU 42 HB3 -0.02 0.09 0.09 -0.04 1.99 2.11 1nmfA4 GLU 42 HG2 -0.01 0.01 0.04 -0.04 2.34 2.34 1nmfA4 GLU 42 HG3 -0.03 0.00 -0.10 -0.04 2.34 2.17 1nmfA4 GLU 43 H 0.04 0.11 0.14 -0.55 8.60 8.34 1nmfA4 GLU 43 HA 0.07 -0.03 0.34 -0.75 4.29 3.91 1nmfA4 GLU 43 HB2 0.11 -0.04 0.15 -0.04 2.09 2.26 1nmfA4 GLU 43 HB3 0.06 0.06 0.01 -0.04 1.99 2.08 1nmfA4 GLU 43 HG2 0.13 -0.13 -0.20 -0.04 2.34 2.10 1nmfA4 GLU 43 HG3 0.13 0.08 -0.02 -0.04 2.34 2.49 1nmfA4 GLY 44 H 0.04 0.19 0.08 -0.55 8.43 8.19 1nmfA4 GLY 44 HA2 0.02 0.07 0.30 -0.51 4.01 3.89 1nmfA4 GLY 44 HA3 0.01 0.12 0.53 -0.51 4.01 4.17 1nmfA4 GLN 45 H -0.01 0.06 -0.27 -0.55 8.47 7.71 1nmfA4 GLN 45 HA -0.03 0.10 0.53 -0.75 4.36 4.20 1nmfA4 GLN 45 HB2 -0.09 0.02 0.04 -0.04 2.15 2.08 1nmfA4 GLN 45 HB3 -0.10 0.35 0.08 -0.04 2.02 2.30 1nmfA4 GLN 45 HG2 -0.02 -0.22 0.01 -0.04 2.40 2.13 1nmfA4 GLN 45 HG3 -0.05 0.06 -0.35 -0.04 2.39 2.00 1nmfA4 GLN 45 HE21 -0.75 -0.09 -0.40 -0.04 6.97 5.68 1nmfA4 GLN 45 HE22 -0.18 0.86 -0.08 -0.04 7.69 8.26 1nmfA4 ALA 46 H -0.02 0.17 0.23 -0.55 8.40 8.23 1nmfA4 ALA 46 HA 0.01 0.30 0.96 -0.75 4.34 4.86 1nmfA4 ALA 46 HB3 -0.01 0.00 0.12 -0.04 1.41 1.48 1nmfA4 VAL 47 H 0.05 0.50 0.33 -0.55 8.24 8.57 1nmfA4 VAL 47 HA 0.04 0.09 1.10 -0.75 4.13 4.60 1nmfA4 VAL 47 HB 0.17 0.15 0.10 -0.04 2.12 2.49 1nmfA4 VAL 47 HG13 0.06 -0.03 -0.35 -0.04 0.97 0.61 1nmfA4 VAL 47 HG23 0.31 -0.05 -0.14 -0.04 0.95 1.03 1nmfA4 SER 48 H 0.06 0.52 0.21 -0.55 8.46 8.70 1nmfA4 SER 48 HA -0.22 0.33 1.07 -0.75 4.49 4.92 1nmfA4 SER 48 HB2 -0.08 0.11 -0.04 -0.04 3.95 3.89 1nmfA4 SER 48 HB3 -0.03 -0.07 -0.11 -0.04 3.93 3.67 1nmfA4 PHE 49 H -0.58 0.73 0.26 -0.55 8.34 8.20 1nmfA4 PHE 49 HA 0.00 0.26 0.48 -0.75 4.62 4.61 1nmfA4 PHE 49 HB2 0.00 -0.25 -0.05 -0.04 3.15 2.81 1nmfA4 PHE 49 HB3 0.01 0.01 -0.19 -0.04 3.06 2.85 1nmfA4 PHE 49 HD2 -0.00 -0.05 -0.55 -0.04 7.28 6.64 1nmfA4 PHE 49 HE2 -0.01 -0.04 -0.22 -0.04 7.38 7.07 1nmfA4 PHE 49 HZ -0.02 0.03 -0.25 -0.04 7.32 7.04 1nmfA4 GLU 50 H 0.29 0.04 -0.00 -0.55 8.60 8.37 1nmfA4 GLU 50 HA 0.10 0.18 0.94 -0.75 4.29 4.76 1nmfA4 GLU 50 HB2 0.07 -0.05 0.06 -0.04 2.09 2.14 1nmfA4 GLU 50 HB3 0.06 0.03 0.09 -0.04 1.99 2.13 1nmfA4 GLU 50 HG2 0.01 0.08 -0.03 -0.04 2.34 2.36 1nmfA4 GLU 50 HG3 0.02 -0.00 -0.00 -0.04 2.34 2.31 1nmfA4 ILE 51 H 0.33 0.14 -0.06 -0.55 8.25 8.12 1nmfA4 ILE 51 HA 0.06 0.11 0.15 -0.75 4.18 3.74 1nmfA4 ILE 51 HB 0.18 0.01 0.04 -0.04 1.89 2.08 1nmfA4 ILE 51 HG12 0.16 -0.11 -0.24 -0.04 1.49 1.25 1nmfA4 ILE 51 HG13 0.27 0.05 -0.17 -0.04 1.21 1.32 1nmfA4 ILE 51 HG23 0.04 0.01 -0.17 -0.04 0.93 0.77 1nmfA4 ILE 51 HD13 -0.10 -0.01 -0.26 -0.04 0.88 0.46 1nmfA4 VAL 52 H 0.00 0.46 0.33 -0.55 8.24 8.48 1nmfA4 VAL 52 HA 0.01 0.20 0.80 -0.75 4.13 4.39 1nmfA4 VAL 52 HB -0.00 -0.04 0.11 -0.04 2.12 2.15 1nmfA4 VAL 52 HG13 0.01 0.03 -0.12 -0.04 0.97 0.86 1nmfA4 VAL 52 HG23 -0.03 -0.00 -0.13 -0.04 0.95 0.76 1nmfA4 GLU 53 H -0.01 0.20 0.10 -0.55 8.60 8.34 1nmfA4 GLU 53 HA -0.01 0.15 0.87 -0.75 4.29 4.55 1nmfA4 GLU 53 HB2 -0.00 -0.03 0.02 -0.04 2.09 2.04 1nmfA4 GLU 53 HB3 -0.01 0.02 -0.01 -0.04 1.99 1.94 1nmfA4 GLU 53 HG2 -0.00 0.03 -0.06 -0.04 2.34 2.27 1nmfA4 GLU 53 HG3 0.00 -0.00 -0.07 -0.04 2.34 2.23 1nmfA4 GLY 54 H -0.03 0.54 -0.02 -0.55 8.43 8.38 1nmfA4 GLY 54 HA2 -0.02 0.20 0.87 -0.51 4.01 4.55 1nmfA4 GLY 54 HA3 -0.04 0.00 0.26 -0.51 4.01 3.72 1nmfA4 ASN 55 H -0.03 0.14 0.12 -0.55 8.53 8.21 1nmfA4 ASN 55 HA -0.02 0.06 0.36 -0.75 4.76 4.41 1nmfA4 ASN 55 HB2 -0.02 0.01 0.15 -0.04 2.88 2.98 1nmfA4 ASN 55 HB3 -0.03 -0.05 0.11 -0.04 2.79 2.78 1nmfA4 ASN 55 HD21 -0.01 -0.01 0.06 -0.04 7.03 7.03 1nmfA4 ASN 55 HD22 -0.01 0.01 0.01 -0.04 7.74 7.70 1nmfA4 ARG 56 H -0.04 0.03 -0.23 -0.55 8.46 7.67 1nmfA4 ARG 56 HA -0.01 0.06 0.46 -0.75 4.34 4.10 1nmfA4 ARG 56 HB2 -0.07 -0.07 0.07 -0.04 1.90 1.79 1nmfA4 ARG 56 HB3 -0.04 0.04 0.11 -0.04 1.80 1.87 1nmfA4 ARG 56 HG2 -0.00 0.02 0.08 -0.04 1.67 1.73 1nmfA4 ARG 56 HG3 -0.02 -0.02 0.01 -0.04 1.67 1.59 1nmfA4 ARG 56 HD2 -0.07 0.01 0.02 -0.04 3.22 3.13 1nmfA4 ARG 56 HD3 -0.02 -0.00 0.01 -0.04 3.22 3.16 1nmfA4 GLY 57 H -0.02 0.44 -0.73 -0.55 8.43 7.58 1nmfA4 GLY 57 HA2 -0.01 -0.04 0.33 -0.51 4.01 3.79 1nmfA4 GLY 57 HA3 -0.00 0.15 0.78 -0.51 4.01 4.43 1nmfA4 PRO 58 HA -0.02 0.29 0.73 -0.51 4.44 4.93 1nmfA4 PRO 58 HB2 -0.00 -0.05 -0.05 -0.04 2.28 2.14 1nmfA4 PRO 58 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 1nmfA4 PRO 58 HG2 0.01 -0.03 0.09 -0.04 2.03 2.05 1nmfA4 PRO 58 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 1nmfA4 PRO 58 HD2 0.00 0.13 0.26 -0.04 3.68 4.03 1nmfA4 PRO 58 HD3 0.00 0.10 0.21 -0.04 3.65 3.92 1nmfA4 GLN 59 H -0.04 0.42 0.30 -0.55 8.47 8.61 1nmfA4 GLN 59 HA -0.12 -0.01 0.58 -0.75 4.36 4.05 1nmfA4 GLN 59 HB2 -0.09 0.01 -0.33 -0.04 2.15 1.70 1nmfA4 GLN 59 HB3 -0.12 0.13 -0.11 -0.04 2.02 1.87 1nmfA4 GLN 59 HG2 -0.06 -0.22 0.20 -0.04 2.40 2.29 1nmfA4 GLN 59 HG3 -0.06 0.40 0.19 -0.04 2.39 2.87 1nmfA4 GLN 59 HE21 -0.26 0.05 -0.05 -0.04 6.97 6.66 1nmfA4 GLN 59 HE22 -0.35 -0.04 -0.05 -0.04 7.69 7.21 1nmfA4 ALA 60 H -0.29 0.12 0.11 -0.55 8.40 7.79 1nmfA4 ALA 60 HA -0.11 0.12 0.38 -0.75 4.34 3.98 1nmfA4 ALA 60 HB3 -0.89 0.02 -0.08 -0.04 1.41 0.41 1nmfA4 ALA 61 H 0.00 -0.04 0.07 -0.55 8.40 7.89 1nmfA4 ALA 61 HA -0.06 0.21 0.85 -0.75 4.34 4.59 1nmfA4 ALA 61 HB3 -0.03 0.03 -0.04 -0.04 1.41 1.32 1nmfA4 ASN 62 H 0.04 -0.01 0.09 -0.55 8.53 8.10 1nmfA4 ASN 62 HA 0.04 0.27 0.92 -0.75 4.76 5.23 1nmfA4 ASN 62 HB2 0.03 -0.05 0.05 -0.04 2.88 2.86 1nmfA4 ASN 62 HB3 0.05 -0.00 0.26 -0.04 2.79 3.05 1nmfA4 ASN 62 HD21 0.04 0.01 0.04 -0.04 7.03 7.08 1nmfA4 ASN 62 HD22 0.03 -0.01 0.04 -0.04 7.74 7.76 1nmfA4 VAL 63 H 0.06 0.06 -0.44 -0.55 8.24 7.37 1nmfA4 VAL 63 HA 0.22 0.23 0.69 -0.75 4.13 4.53 1nmfA4 VAL 63 HB 0.10 -0.06 -0.18 -0.04 2.12 1.94 1nmfA4 VAL 63 HG13 0.31 0.09 -0.18 -0.04 0.97 1.14 1nmfA4 VAL 63 HG23 -0.08 -0.05 -0.20 -0.04 0.95 0.58 1nmfA4 THR 64 H 0.14 0.30 0.31 -0.55 8.28 8.49 1nmfA4 THR 64 HA 0.07 0.26 0.64 -0.75 4.39 4.60 1nmfA4 THR 64 HB 0.03 0.00 -0.06 -0.04 4.32 4.26 1nmfA4 THR 64 HG23 0.04 0.00 0.14 -0.04 1.22 1.36 1nmfA4 LYS 65 H 0.03 0.21 0.14 -0.55 8.42 8.24 1nmfA4 LYS 65 HA 0.01 0.04 0.73 -0.75 4.32 4.34 1nmfA4 LYS 65 HB2 -0.03 0.05 0.02 -0.04 1.87 1.87 1nmfA4 LYS 65 HB3 -0.02 0.05 0.00 -0.04 1.79 1.77 1nmfA4 LYS 65 HG2 -0.01 0.13 0.03 -0.04 1.46 1.57 1nmfA4 LYS 65 HG3 0.00 -0.12 0.22 -0.04 1.46 1.52 1nmfA4 LYS 65 HD2 -0.02 0.10 -0.24 -0.04 1.69 1.48 1nmfA4 LYS 65 HD3 -0.03 0.01 -0.04 -0.04 1.68 1.58 1nmfA4 LYS 65 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 1nmfA4 LYS 65 HE3 -0.00 -0.03 0.04 -0.04 2.99 2.96 1nmfA4 GLU 66 H -0.00 0.45 0.43 -0.55 8.60 8.94 1nmfA4 GLU 66 HA -0.01 0.06 0.53 -0.75 4.29 4.12 1nmfA4 GLU 66 HB2 -0.01 -0.05 -0.28 -0.04 2.09 1.71 1nmfA4 GLU 66 HB3 -0.01 -0.02 -0.03 -0.04 1.99 1.88 1nmfA4 GLU 66 HG2 -0.02 -0.02 0.02 -0.04 2.34 2.28 1nmfA4 GLU 66 HG3 -0.03 0.01 -0.14 -0.04 2.34 2.14 1nmfA4 ALA 67 H -0.01 0.13 0.06 -0.55 8.40 8.03 1nmfA4 ALA 67 HA -0.01 0.14 0.25 -0.75 4.34 3.96 1nmfA4 ALA 67 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45