============================================================================= 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 2.879 -9.948 -0.567 -99.200 -91.000 TRP6 8 1.020 2.903 -8.816 -2.670 -99.200 -91.000 PHE 9 1.000 5.385 -2.053 -2.247 -99.200 -91.000 PHE 15 1.000 2.385 -7.378 -8.301 -99.200 -91.000 PHE 17 1.000 -1.547 -7.647 -3.818 -99.200 -91.000 PHE 27 1.000 -2.746 -4.047 -6.980 -99.200 -91.000 HIS 29 0.900 2.290 0.416 -9.738 -99.200 -91.000 PHE 30 1.000 6.534 1.512 -9.273 -99.200 -91.000 PHE 38 1.000 12.605 4.758 -7.420 -99.200 -91.000 PHE 49 1.000 -4.458 1.967 3.156 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nmgA1 MET 1 HA -0.05 -0.03 0.19 -0.75 4.52 3.88 1nmgA1 MET 1 HB2 -0.03 -0.03 0.05 -0.04 2.15 2.10 1nmgA1 MET 1 HB3 -0.05 -0.02 -0.00 -0.04 2.03 1.92 1nmgA1 MET 1 HG2 -0.04 -0.00 -0.08 -0.04 2.63 2.46 1nmgA1 MET 1 HG3 -0.04 -0.01 -0.07 -0.04 2.56 2.40 1nmgA1 MET 1 HE3 -0.01 0.00 -0.04 -0.04 2.10 2.01 1nmgA1 LEU 2 H -0.21 0.53 0.32 -0.55 8.37 8.46 1nmgA1 LEU 2 HA -0.14 0.17 0.77 -0.75 4.35 4.39 1nmgA1 LEU 2 HB2 -0.12 -0.03 0.17 -0.04 1.64 1.62 1nmgA1 LEU 2 HB3 -0.10 0.07 -0.17 -0.04 1.64 1.40 1nmgA1 LEU 2 HG -0.06 -0.04 -0.06 -0.04 1.64 1.43 1nmgA1 LEU 2 HD13 -0.86 -0.05 -0.20 -0.04 0.93 -0.21 1nmgA1 LEU 2 HD23 -0.13 0.00 -0.07 -0.04 0.89 0.65 1nmgA1 GLU 3 H -0.19 0.17 0.21 -0.55 8.60 8.24 1nmgA1 GLU 3 HA -0.33 0.26 1.16 -0.75 4.29 4.63 1nmgA1 GLU 3 HB2 -0.11 -0.03 0.03 -0.04 2.09 1.93 1nmgA1 GLU 3 HB3 -0.09 -0.03 0.02 -0.04 1.99 1.85 1nmgA1 GLU 3 HG2 -0.10 0.30 0.02 -0.04 2.34 2.52 1nmgA1 GLU 3 HG3 -0.07 -0.04 -0.09 -0.04 2.34 2.10 1nmgA1 GLY 4 H -0.12 0.96 0.45 -0.55 8.43 9.17 1nmgA1 GLY 4 HA2 0.10 0.20 0.86 -0.51 4.01 4.66 1nmgA1 GLY 4 HA3 0.45 -0.07 0.20 -0.51 4.01 4.08 1nmgA1 LYS 5 H 0.08 0.40 0.15 -0.55 8.42 8.50 1nmgA1 LYS 5 HA 0.05 0.20 0.91 -0.75 4.32 4.73 1nmgA1 LYS 5 HB2 0.03 0.08 0.14 -0.04 1.87 2.08 1nmgA1 LYS 5 HB3 0.03 0.02 -0.03 -0.04 1.79 1.77 1nmgA1 LYS 5 HG2 0.02 0.09 -0.19 -0.04 1.46 1.34 1nmgA1 LYS 5 HG3 0.02 -0.05 -0.31 -0.04 1.46 1.07 1nmgA1 LYS 5 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 1nmgA1 LYS 5 HD3 0.02 0.02 -0.04 -0.04 1.68 1.64 1nmgA1 LYS 5 HE2 0.00 0.01 -0.06 -0.04 2.99 2.91 1nmgA1 LYS 5 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 1nmgA1 VAL 6 H 0.05 0.53 0.13 -0.55 8.24 8.40 1nmgA1 VAL 6 HA -0.05 0.04 0.49 -0.75 4.13 3.85 1nmgA1 VAL 6 HB 0.08 -0.15 0.17 -0.04 2.12 2.17 1nmgA1 VAL 6 HG13 0.07 -0.01 -0.45 -0.04 0.97 0.54 1nmgA1 VAL 6 HG23 0.22 0.04 -0.10 -0.04 0.95 1.07 1nmgA1 LYS 7 H -0.23 0.51 0.42 -0.55 8.42 8.57 1nmgA1 LYS 7 HA 0.03 0.16 0.74 -0.75 4.32 4.50 1nmgA1 LYS 7 HB2 -0.14 -0.03 -0.12 -0.04 1.87 1.55 1nmgA1 LYS 7 HB3 -0.22 0.01 -0.05 -0.04 1.79 1.49 1nmgA1 LYS 7 HG2 0.05 0.03 0.04 -0.04 1.46 1.55 1nmgA1 LYS 7 HG3 0.06 -0.02 -0.05 -0.04 1.46 1.41 1nmgA1 LYS 7 HD2 0.36 -0.00 -0.07 -0.04 1.69 1.94 1nmgA1 LYS 7 HD3 0.16 0.00 0.06 -0.04 1.68 1.86 1nmgA1 LYS 7 HE2 0.10 -0.00 -0.01 -0.04 2.99 3.04 1nmgA1 LYS 7 HE3 0.18 -0.00 -0.03 -0.04 2.99 3.10 1nmgA1 TRP 8 H -0.41 0.26 0.23 -0.55 7.97 7.50 1nmgA1 TRP 8 HA 0.07 0.01 0.34 -0.75 4.62 4.28 1nmgA1 TRP 8 HB2 -0.01 0.01 0.06 -0.04 3.23 3.24 1nmgA1 TRP 8 HB3 0.00 0.27 0.11 -0.04 3.23 3.57 1nmgA1 TRP 8 HD1 -0.03 0.09 -0.24 -0.04 7.22 7.01 1nmgA1 TRP 8 HE1 -0.17 0.04 -0.08 -0.04 10.20 9.95 1nmgA1 TRP 8 HE3 -0.10 0.08 -1.00 -0.04 7.59 6.52 1nmgA1 TRP 8 HZ2 -1.46 0.06 -0.09 -0.04 7.44 5.91 1nmgA1 TRP 8 HZ3 -0.50 0.09 -0.08 -0.04 7.13 6.60 1nmgA1 TRP 8 HH2 -0.66 0.08 -0.23 -0.04 7.19 6.34 1nmgA1 PHE 9 H 0.45 0.22 0.13 -0.55 8.34 8.59 1nmgA1 PHE 9 HA 0.07 0.04 1.05 -0.75 4.62 5.03 1nmgA1 PHE 9 HB2 0.07 0.03 -0.13 -0.04 3.15 3.08 1nmgA1 PHE 9 HB3 0.12 -0.00 -0.06 -0.04 3.06 3.08 1nmgA1 PHE 9 HD2 0.07 -0.11 -0.17 -0.04 7.28 7.03 1nmgA1 PHE 9 HE2 0.13 0.01 -0.27 -0.04 7.38 7.20 1nmgA1 PHE 9 HZ 0.07 -0.01 -0.45 -0.04 7.32 6.89 1nmgA1 ASN 10 H 0.24 0.31 0.29 -0.55 8.53 8.82 1nmgA1 ASN 10 HA 0.20 0.15 0.87 -0.75 4.76 5.22 1nmgA1 ASN 10 HB2 -0.08 0.08 0.09 -0.04 2.88 2.93 1nmgA1 ASN 10 HB3 -0.24 -0.10 0.23 -0.04 2.79 2.64 1nmgA1 ASN 10 HD21 -0.76 0.03 -0.06 -0.04 7.03 6.20 1nmgA1 ASN 10 HD22 -0.53 0.02 -0.04 -0.04 7.74 7.15 1nmgA1 SER 11 H 0.61 0.16 -0.21 -0.55 8.46 8.46 1nmgA1 SER 11 HA 0.69 -0.01 0.27 -0.75 4.49 4.69 1nmgA1 SER 11 HB2 0.08 0.11 0.01 -0.04 3.95 4.11 1nmgA1 SER 11 HB3 0.10 -0.02 0.05 -0.04 3.93 4.02 1nmgA1 GLU 12 H 0.18 0.07 -0.24 -0.55 8.60 8.06 1nmgA1 GLU 12 HA 0.10 0.10 0.40 -0.75 4.29 4.14 1nmgA1 GLU 12 HB2 0.10 -0.05 0.07 -0.04 2.09 2.17 1nmgA1 GLU 12 HB3 0.08 0.07 0.01 -0.04 1.99 2.11 1nmgA1 GLU 12 HG2 0.07 -0.06 0.03 -0.04 2.34 2.34 1nmgA1 GLU 12 HG3 0.07 0.01 0.04 -0.04 2.34 2.42 1nmgA1 LYS 13 H 0.20 0.02 -0.21 -0.55 8.42 7.88 1nmgA1 LYS 13 HA 0.22 0.06 0.42 -0.75 4.32 4.27 1nmgA1 LYS 13 HB2 0.16 -0.00 0.17 -0.04 1.87 2.16 1nmgA1 LYS 13 HB3 0.59 0.01 0.11 -0.04 1.79 2.46 1nmgA1 LYS 13 HG2 0.12 0.00 0.04 -0.04 1.46 1.58 1nmgA1 LYS 13 HG3 0.14 0.04 0.05 -0.04 1.46 1.65 1nmgA1 LYS 13 HD2 0.10 -0.07 -0.06 -0.04 1.69 1.62 1nmgA1 LYS 13 HD3 0.05 -0.04 0.07 -0.04 1.68 1.72 1nmgA1 LYS 13 HE2 -0.01 0.01 0.02 -0.04 2.99 2.96 1nmgA1 LYS 13 HE3 0.03 0.03 0.00 -0.04 2.99 3.01 1nmgA1 GLY 14 H 0.44 0.26 -0.86 -0.55 8.43 7.72 1nmgA1 GLY 14 HA2 0.75 0.01 0.30 -0.51 4.01 4.56 1nmgA1 GLY 14 HA3 0.40 0.11 0.69 -0.51 4.01 4.71 1nmgA1 PHE 15 H 0.59 0.48 -0.10 -0.55 8.34 8.76 1nmgA1 PHE 15 HA 0.26 -0.07 0.47 -0.75 4.62 4.52 1nmgA1 PHE 15 HB2 0.37 0.03 0.13 -0.04 3.15 3.64 1nmgA1 PHE 15 HB3 0.07 0.30 0.07 -0.04 3.06 3.46 1nmgA1 PHE 15 HD2 0.65 -0.07 -0.52 -0.04 7.28 7.31 1nmgA1 PHE 15 HE2 0.13 0.01 -0.10 -0.04 7.38 7.39 1nmgA1 PHE 15 HZ -0.00 -0.01 -0.07 -0.04 7.32 7.20 1nmgA1 GLY 16 H -0.11 0.97 0.35 -0.55 8.43 9.09 1nmgA1 GLY 16 HA2 -0.48 0.01 0.82 -0.51 4.01 3.85 1nmgA1 GLY 16 HA3 -2.29 -0.06 0.28 -0.51 4.01 1.44 1nmgA1 PHE 17 H -1.80 0.54 0.34 -0.55 8.34 6.86 1nmgA1 PHE 17 HA -0.43 0.21 1.04 -0.75 4.62 4.69 1nmgA1 PHE 17 HB2 -2.22 -0.03 0.10 -0.04 3.15 0.97 1nmgA1 PHE 17 HB3 -0.54 0.05 -0.09 -0.04 3.06 2.44 1nmgA1 PHE 17 HD2 -0.11 -0.12 -0.43 -0.04 7.28 6.58 1nmgA1 PHE 17 HE2 0.41 0.02 -0.08 -0.04 7.38 7.70 1nmgA1 PHE 17 HZ -0.27 0.02 -0.04 -0.04 7.32 6.99 1nmgA1 ILE 18 H -0.31 0.96 0.23 -0.55 8.25 8.58 1nmgA1 ILE 18 HA -0.14 -0.01 0.72 -0.75 4.18 4.00 1nmgA1 ILE 18 HB -0.20 0.09 -0.03 -0.04 1.89 1.70 1nmgA1 ILE 18 HG12 0.08 -0.01 -0.32 -0.04 1.49 1.19 1nmgA1 ILE 18 HG13 -0.06 -0.03 -0.33 -0.04 1.21 0.76 1nmgA1 ILE 18 HG23 0.13 -0.03 -0.29 -0.04 0.93 0.70 1nmgA1 ILE 18 HD13 -0.03 0.01 -0.24 -0.04 0.88 0.58 1nmgA1 GLU 19 H -0.01 0.81 0.22 -0.55 8.60 9.07 1nmgA1 GLU 19 HA 0.01 0.13 0.90 -0.75 4.29 4.58 1nmgA1 GLU 19 HB2 0.00 -0.07 -0.11 -0.04 2.09 1.87 1nmgA1 GLU 19 HB3 0.02 0.07 0.03 -0.04 1.99 2.06 1nmgA1 GLU 19 HG2 0.03 0.07 -0.14 -0.04 2.34 2.26 1nmgA1 GLU 19 HG3 0.04 -0.04 -0.05 -0.04 2.34 2.26 1nmgA1 VAL 20 H 0.05 0.42 -0.02 -0.55 8.24 8.14 1nmgA1 VAL 20 HA 0.05 0.12 0.92 -0.75 4.13 4.47 1nmgA1 VAL 20 HB 0.15 -0.14 -0.10 -0.04 2.12 2.00 1nmgA1 VAL 20 HG13 0.11 0.02 -0.10 -0.04 0.97 0.96 1nmgA1 VAL 20 HG23 0.02 0.07 0.09 -0.04 0.95 1.09 1nmgA1 GLU 21 H 0.02 0.14 0.15 -0.55 8.60 8.36 1nmgA1 GLU 21 HA 0.02 0.05 0.46 -0.75 4.29 4.08 1nmgA1 GLU 21 HB2 0.01 0.01 0.16 -0.04 2.09 2.23 1nmgA1 GLU 21 HB3 0.01 0.03 0.05 -0.04 1.99 2.03 1nmgA1 GLU 21 HG2 0.02 0.02 0.04 -0.04 2.34 2.37 1nmgA1 GLU 21 HG3 0.02 -0.01 0.07 -0.04 2.34 2.37 1nmgA1 GLY 22 H 0.02 0.15 0.20 -0.55 8.43 8.25 1nmgA1 GLY 22 HA2 0.01 -0.02 0.39 -0.51 4.01 3.88 1nmgA1 GLY 22 HA3 0.01 0.13 0.60 -0.51 4.01 4.24 1nmgA1 GLN 23 H 0.03 0.34 -0.65 -0.55 8.47 7.64 1nmgA1 GLN 23 HA 0.03 0.14 0.77 -0.75 4.36 4.55 1nmgA1 GLN 23 HB2 0.06 0.03 -0.16 -0.04 2.15 2.03 1nmgA1 GLN 23 HB3 0.06 -0.01 0.05 -0.04 2.02 2.07 1nmgA1 GLN 23 HG2 0.05 -0.07 -0.00 -0.04 2.40 2.33 1nmgA1 GLN 23 HG3 0.03 0.14 0.02 -0.04 2.39 2.54 1nmgA1 GLN 23 HE21 0.03 0.03 -0.07 -0.04 6.97 6.92 1nmgA1 GLN 23 HE22 0.03 0.00 -0.07 -0.04 7.69 7.61 1nmgA1 ASP 24 H 0.03 0.08 0.08 -0.55 8.40 8.03 1nmgA1 ASP 24 HA 0.03 0.19 0.77 -0.75 4.63 4.87 1nmgA1 ASP 24 HB2 0.02 -0.00 0.10 -0.04 2.71 2.78 1nmgA1 ASP 24 HB3 0.02 0.08 0.11 -0.04 2.70 2.86 1nmgA1 ASP 25 H 0.04 0.13 0.14 -0.55 8.40 8.16 1nmgA1 ASP 25 HA 0.00 0.13 0.88 -0.75 4.63 4.89 1nmgA1 ASP 25 HB2 0.15 0.01 -0.01 -0.04 2.71 2.82 1nmgA1 ASP 25 HB3 0.10 -0.04 0.09 -0.04 2.70 2.81 1nmgA1 VAL 26 H -0.08 0.17 0.10 -0.55 8.24 7.87 1nmgA1 VAL 26 HA -0.19 0.08 0.43 -0.75 4.13 3.69 1nmgA1 VAL 26 HB -0.30 -0.07 -0.02 -0.04 2.12 1.70 1nmgA1 VAL 26 HG13 -0.68 -0.08 -0.23 -0.04 0.97 -0.06 1nmgA1 VAL 26 HG23 -0.30 -0.00 -0.14 -0.04 0.95 0.47 1nmgA1 PHE 27 H -0.18 0.13 0.28 -0.55 8.34 8.02 1nmgA1 PHE 27 HA -1.10 0.07 0.57 -0.75 4.62 3.41 1nmgA1 PHE 27 HB2 -0.40 0.10 0.16 -0.04 3.15 2.97 1nmgA1 PHE 27 HB3 -0.29 -0.04 0.14 -0.04 3.06 2.82 1nmgA1 PHE 27 HD2 -0.57 -0.01 0.08 -0.04 7.28 6.74 1nmgA1 PHE 27 HE2 0.30 -0.02 -0.03 -0.04 7.38 7.59 1nmgA1 PHE 27 HZ -0.07 0.03 -0.03 -0.04 7.32 7.22 1nmgA1 VAL 28 H -0.33 0.49 0.43 -0.55 8.24 8.28 1nmgA1 VAL 28 HA -0.35 0.12 0.83 -0.75 4.13 3.97 1nmgA1 VAL 28 HB -0.16 -0.04 -0.09 -0.04 2.12 1.79 1nmgA1 VAL 28 HG13 -0.34 0.04 -0.36 -0.04 0.97 0.27 1nmgA1 VAL 28 HG23 -0.38 -0.04 -0.32 -0.04 0.95 0.17 1nmgA1 HIS 29 H -0.12 0.18 0.19 -0.55 8.41 8.12 1nmgA1 HIS 29 HA -0.06 0.15 0.83 -0.75 4.63 4.80 1nmgA1 HIS 29 HB2 -0.43 0.12 -0.10 -0.04 3.26 2.81 1nmgA1 HIS 29 HB3 -0.29 -0.16 0.07 -0.04 3.20 2.78 1nmgA1 HIS 29 HD2 -0.07 -0.17 -0.12 -0.04 6.97 6.56 1nmgA1 HIS 29 HE1 -0.23 0.02 0.01 -0.04 7.75 7.50 1nmgA1 PHE 30 H -0.08 0.25 0.01 -0.55 8.34 7.97 1nmgA1 PHE 30 HA 0.06 0.09 0.29 -0.75 4.62 4.30 1nmgA1 PHE 30 HB2 0.02 0.13 0.15 -0.04 3.15 3.41 1nmgA1 PHE 30 HB3 0.11 -0.07 0.04 -0.04 3.06 3.10 1nmgA1 PHE 30 HD2 0.17 -0.05 -0.04 -0.04 7.28 7.32 1nmgA1 PHE 30 HE2 0.17 0.04 -0.01 -0.04 7.38 7.54 1nmgA1 PHE 30 HZ 0.12 0.04 -0.01 -0.04 7.32 7.43 1nmgA1 SER 31 H -0.40 -0.04 -1.01 -0.55 8.46 6.47 1nmgA1 SER 31 HA -0.08 0.25 0.85 -0.75 4.49 4.76 1nmgA1 SER 31 HB2 -0.49 -0.09 -0.02 -0.04 3.95 3.32 1nmgA1 SER 31 HB3 -0.15 0.07 -0.07 -0.04 3.93 3.74 1nmgA1 ALA 32 H -0.11 -0.02 0.09 -0.55 8.40 7.81 1nmgA1 ALA 32 HA -0.03 0.24 0.76 -0.75 4.34 4.55 1nmgA1 ALA 32 HB3 -0.06 -0.05 0.08 -0.04 1.41 1.33 1nmgA1 ILE 33 H -0.01 0.10 0.07 -0.55 8.25 7.86 1nmgA1 ILE 33 HA 0.04 0.34 -0.11 -0.75 4.18 3.70 1nmgA1 ILE 33 HB 0.10 0.00 -0.21 -0.04 1.89 1.73 1nmgA1 ILE 33 HG12 0.04 -0.02 -0.16 -0.04 1.49 1.31 1nmgA1 ILE 33 HG13 -0.01 -0.08 -0.06 -0.04 1.21 1.02 1nmgA1 ILE 33 HG23 0.08 -0.02 -0.27 -0.04 0.93 0.68 1nmgA1 ILE 33 HD13 0.11 -0.02 -0.09 -0.04 0.88 0.83 1nmgA1 GLN 34 H 0.01 -0.13 -1.26 -0.55 8.47 6.54 1nmgA1 GLN 34 HA 0.00 -0.02 0.20 -0.75 4.36 3.80 1nmgA1 GLN 34 HB2 0.03 -0.09 -0.37 -0.04 2.15 1.68 1nmgA1 GLN 34 HB3 0.03 0.06 -0.02 -0.04 2.02 2.05 1nmgA1 GLN 34 HG2 0.05 -0.13 -0.00 -0.04 2.40 2.28 1nmgA1 GLN 34 HG3 0.17 0.24 0.17 -0.04 2.39 2.93 1nmgA1 GLN 34 HE21 0.14 -0.05 0.06 -0.04 6.97 7.07 1nmgA1 GLN 34 HE22 0.08 0.38 -0.10 -0.04 7.69 8.00 1nmgA1 GLY 35 H 0.01 0.27 0.12 -0.55 8.43 8.28 1nmgA1 GLY 35 HA2 0.00 0.07 0.34 -0.51 4.01 3.92 1nmgA1 GLY 35 HA3 -0.01 0.03 0.33 -0.51 4.01 3.85 1nmgA1 GLU 36 H -0.00 0.10 0.11 -0.55 8.60 8.26 1nmgA1 GLU 36 HA 0.01 -0.05 0.40 -0.75 4.29 3.90 1nmgA1 GLU 36 HB2 -0.00 -0.00 0.16 -0.04 2.09 2.21 1nmgA1 GLU 36 HB3 0.00 0.00 0.02 -0.04 1.99 1.97 1nmgA1 GLU 36 HG2 0.01 0.00 0.06 -0.04 2.34 2.37 1nmgA1 GLU 36 HG3 0.00 -0.02 0.11 -0.04 2.34 2.39 1nmgA1 GLY 37 H 0.03 0.02 0.19 -0.55 8.43 8.12 1nmgA1 GLY 37 HA2 0.05 -0.07 0.40 -0.51 4.01 3.88 1nmgA1 GLY 37 HA3 0.02 0.14 0.55 -0.51 4.01 4.21 1nmgA1 PHE 38 H 0.17 0.05 0.13 -0.55 8.34 8.14 1nmgA1 PHE 38 HA -0.00 0.06 0.54 -0.75 4.62 4.46 1nmgA1 PHE 38 HB2 -0.02 0.00 0.12 -0.04 3.15 3.21 1nmgA1 PHE 38 HB3 -0.02 -0.05 0.19 -0.04 3.06 3.14 1nmgA1 PHE 38 HD2 -0.05 -0.02 0.02 -0.04 7.28 7.18 1nmgA1 PHE 38 HE2 -0.21 -0.04 -0.05 -0.04 7.38 7.04 1nmgA1 PHE 38 HZ -0.15 -0.07 -0.10 -0.04 7.32 6.96 1nmgA1 LYS 39 H -0.26 0.13 0.22 -0.55 8.42 7.96 1nmgA1 LYS 39 HA -0.47 0.17 0.83 -0.75 4.32 4.09 1nmgA1 LYS 39 HB2 -0.16 -0.05 0.00 -0.04 1.87 1.62 1nmgA1 LYS 39 HB3 -0.21 0.01 0.03 -0.04 1.79 1.58 1nmgA1 LYS 39 HG2 -0.13 0.19 -0.44 -0.04 1.46 1.04 1nmgA1 LYS 39 HG3 -0.09 -0.02 -0.14 -0.04 1.46 1.17 1nmgA1 LYS 39 HD2 -0.09 -0.02 -0.06 -0.04 1.69 1.47 1nmgA1 LYS 39 HD3 -0.17 -0.08 0.04 -0.04 1.68 1.43 1nmgA1 LYS 39 HE2 -0.10 -0.08 -0.05 -0.04 2.99 2.73 1nmgA1 LYS 39 HE3 -0.18 0.25 -0.15 -0.04 2.99 2.87 1nmgA1 THR 40 H -0.32 0.26 0.17 -0.55 8.28 7.84 1nmgA1 THR 40 HA -0.31 0.09 0.62 -0.75 4.39 4.03 1nmgA1 THR 40 HB -0.26 0.07 -0.10 -0.04 4.32 3.99 1nmgA1 THR 40 HG23 -0.20 0.00 -0.10 -0.04 1.22 0.88 1nmgA1 LEU 41 H -0.29 0.16 0.14 -0.55 8.37 7.84 1nmgA1 LEU 41 HA -0.15 0.18 0.68 -0.75 4.35 4.30 1nmgA1 LEU 41 HB2 -0.27 0.05 -0.13 -0.04 1.64 1.25 1nmgA1 LEU 41 HB3 -0.18 0.08 0.02 -0.04 1.64 1.52 1nmgA1 LEU 41 HG -0.40 -0.02 -0.87 -0.04 1.64 0.30 1nmgA1 LEU 41 HD13 -1.66 -0.03 -0.12 -0.04 0.93 -0.91 1nmgA1 LEU 41 HD23 -0.27 0.01 -0.25 -0.04 0.89 0.34 1nmgA1 GLU 42 H -0.06 0.18 0.12 -0.55 8.60 8.30 1nmgA1 GLU 42 HA 0.02 0.16 0.83 -0.75 4.29 4.55 1nmgA1 GLU 42 HB2 -0.01 0.02 0.03 -0.04 2.09 2.09 1nmgA1 GLU 42 HB3 0.02 0.03 0.13 -0.04 1.99 2.13 1nmgA1 GLU 42 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 1nmgA1 GLU 42 HG3 -0.02 0.04 -0.25 -0.04 2.34 2.06 1nmgA1 GLU 43 H 0.06 0.14 0.15 -0.55 8.60 8.40 1nmgA1 GLU 43 HA 0.10 0.01 0.46 -0.75 4.29 4.11 1nmgA1 GLU 43 HB2 0.10 -0.03 0.13 -0.04 2.09 2.25 1nmgA1 GLU 43 HB3 0.07 0.05 0.04 -0.04 1.99 2.10 1nmgA1 GLU 43 HG2 0.11 -0.07 -0.14 -0.04 2.34 2.20 1nmgA1 GLU 43 HG3 0.12 0.06 -0.02 -0.04 2.34 2.46 1nmgA1 GLY 44 H 0.06 0.20 0.12 -0.55 8.43 8.26 1nmgA1 GLY 44 HA2 0.04 0.06 0.30 -0.51 4.01 3.89 1nmgA1 GLY 44 HA3 0.03 0.17 0.66 -0.51 4.01 4.36 1nmgA1 GLN 45 H 0.05 0.12 -0.18 -0.55 8.47 7.91 1nmgA1 GLN 45 HA 0.02 0.10 0.52 -0.75 4.36 4.24 1nmgA1 GLN 45 HB2 0.01 0.02 0.07 -0.04 2.15 2.20 1nmgA1 GLN 45 HB3 0.05 -0.10 0.10 -0.04 2.02 2.04 1nmgA1 GLN 45 HG2 0.02 -0.03 -0.26 -0.04 2.40 2.09 1nmgA1 GLN 45 HG3 0.00 0.08 0.02 -0.04 2.39 2.45 1nmgA1 GLN 45 HE21 -0.03 -0.02 -0.12 -0.04 6.97 6.77 1nmgA1 GLN 45 HE22 -0.10 0.10 -0.06 -0.04 7.69 7.59 1nmgA1 ALA 46 H 0.02 0.20 0.29 -0.55 8.40 8.35 1nmgA1 ALA 46 HA 0.04 0.23 0.97 -0.75 4.34 4.82 1nmgA1 ALA 46 HB3 0.00 0.00 0.14 -0.04 1.41 1.51 1nmgA1 VAL 47 H 0.07 0.54 0.33 -0.55 8.24 8.62 1nmgA1 VAL 47 HA 0.04 0.08 1.06 -0.75 4.13 4.55 1nmgA1 VAL 47 HB 0.14 0.09 -0.10 -0.04 2.12 2.21 1nmgA1 VAL 47 HG13 0.08 -0.01 -0.33 -0.04 0.97 0.68 1nmgA1 VAL 47 HG23 0.26 -0.04 -0.18 -0.04 0.95 0.95 1nmgA1 SER 48 H 0.03 0.88 0.34 -0.55 8.46 9.16 1nmgA1 SER 48 HA -0.28 0.26 1.18 -0.75 4.49 4.89 1nmgA1 SER 48 HB2 -0.09 0.05 0.02 -0.04 3.95 3.89 1nmgA1 SER 48 HB3 -0.08 -0.05 -0.03 -0.04 3.93 3.74 1nmgA1 PHE 49 H -0.69 0.62 0.30 -0.55 8.34 8.02 1nmgA1 PHE 49 HA -0.01 0.26 0.54 -0.75 4.62 4.65 1nmgA1 PHE 49 HB2 -0.02 -0.24 -0.02 -0.04 3.15 2.82 1nmgA1 PHE 49 HB3 -0.02 0.00 -0.17 -0.04 3.06 2.83 1nmgA1 PHE 49 HD2 -0.02 -0.04 -0.53 -0.04 7.28 6.65 1nmgA1 PHE 49 HE2 -0.02 -0.03 -0.20 -0.04 7.38 7.08 1nmgA1 PHE 49 HZ -0.03 0.04 -0.24 -0.04 7.32 7.06 1nmgA1 GLU 50 H 0.26 0.02 -0.00 -0.55 8.60 8.33 1nmgA1 GLU 50 HA 0.11 0.23 0.89 -0.75 4.29 4.76 1nmgA1 GLU 50 HB2 0.06 -0.04 -0.01 -0.04 2.09 2.07 1nmgA1 GLU 50 HB3 0.06 -0.02 0.14 -0.04 1.99 2.13 1nmgA1 GLU 50 HG2 0.04 0.06 0.03 -0.04 2.34 2.42 1nmgA1 GLU 50 HG3 0.01 0.13 0.01 -0.04 2.34 2.45 1nmgA1 ILE 51 H 0.33 0.15 -0.08 -0.55 8.25 8.10 1nmgA1 ILE 51 HA 0.03 0.09 0.11 -0.75 4.18 3.66 1nmgA1 ILE 51 HB 0.16 0.03 0.02 -0.04 1.89 2.06 1nmgA1 ILE 51 HG12 -0.07 -0.07 -0.29 -0.04 1.49 1.01 1nmgA1 ILE 51 HG13 0.19 -0.10 -0.21 -0.04 1.21 1.05 1nmgA1 ILE 51 HG23 0.03 -0.02 -0.20 -0.04 0.93 0.70 1nmgA1 ILE 51 HD13 0.25 0.02 -0.14 -0.04 0.88 0.97 1nmgA1 VAL 52 H 0.00 0.49 0.32 -0.55 8.24 8.50 1nmgA1 VAL 52 HA 0.02 0.20 0.78 -0.75 4.13 4.38 1nmgA1 VAL 52 HB 0.01 -0.05 0.12 -0.04 2.12 2.15 1nmgA1 VAL 52 HG13 0.02 0.02 -0.17 -0.04 0.97 0.80 1nmgA1 VAL 52 HG23 -0.01 0.04 -0.13 -0.04 0.95 0.82 1nmgA1 GLU 53 H 0.00 0.20 0.10 -0.55 8.60 8.35 1nmgA1 GLU 53 HA -0.00 0.15 0.81 -0.75 4.29 4.50 1nmgA1 GLU 53 HB2 0.00 -0.02 0.10 -0.04 2.09 2.13 1nmgA1 GLU 53 HB3 0.00 0.04 -0.06 -0.04 1.99 1.93 1nmgA1 GLU 53 HG2 0.00 0.02 -0.07 -0.04 2.34 2.25 1nmgA1 GLU 53 HG3 0.01 -0.01 -0.34 -0.04 2.34 1.96 1nmgA1 GLY 54 H -0.00 0.55 0.02 -0.55 8.43 8.45 1nmgA1 GLY 54 HA2 -0.00 0.20 0.84 -0.51 4.01 4.55 1nmgA1 GLY 54 HA3 -0.00 0.01 0.27 -0.51 4.01 3.78 1nmgA1 ASN 55 H -0.00 0.14 0.12 -0.55 8.53 8.25 1nmgA1 ASN 55 HA -0.00 0.07 0.36 -0.75 4.76 4.43 1nmgA1 ASN 55 HB2 -0.00 -0.03 0.17 -0.04 2.88 2.98 1nmgA1 ASN 55 HB3 -0.01 0.05 -0.01 -0.04 2.79 2.78 1nmgA1 ASN 55 HD21 -0.00 -0.02 0.07 -0.04 7.03 7.04 1nmgA1 ASN 55 HD22 -0.00 0.02 0.03 -0.04 7.74 7.75 1nmgA1 ARG 56 H -0.01 0.04 -0.21 -0.55 8.46 7.73 1nmgA1 ARG 56 HA -0.02 0.08 0.48 -0.75 4.34 4.13 1nmgA1 ARG 56 HB2 -0.01 -0.06 0.05 -0.04 1.90 1.83 1nmgA1 ARG 56 HB3 -0.05 0.04 0.09 -0.04 1.80 1.84 1nmgA1 ARG 56 HG2 -0.06 0.01 0.05 -0.04 1.67 1.63 1nmgA1 ARG 56 HG3 -0.03 0.02 0.00 -0.04 1.67 1.62 1nmgA1 ARG 56 HD2 -0.01 -0.05 -0.01 -0.04 3.22 3.10 1nmgA1 ARG 56 HD3 -0.04 0.01 -0.00 -0.04 3.22 3.15 1nmgA1 GLY 57 H -0.01 0.61 -0.53 -0.55 8.43 7.96 1nmgA1 GLY 57 HA2 -0.00 -0.02 0.30 -0.51 4.01 3.77 1nmgA1 GLY 57 HA3 -0.01 0.19 0.86 -0.51 4.01 4.54 1nmgA1 PRO 58 HA -0.01 0.39 0.68 -0.51 4.44 5.00 1nmgA1 PRO 58 HB2 -0.00 -0.06 -0.05 -0.04 2.28 2.12 1nmgA1 PRO 58 HB3 0.01 0.07 0.06 -0.04 2.02 2.11 1nmgA1 PRO 58 HG2 0.00 -0.04 0.09 -0.04 2.03 2.04 1nmgA1 PRO 58 HG3 0.01 0.05 0.08 -0.04 2.03 2.12 1nmgA1 PRO 58 HD2 -0.00 0.14 0.25 -0.04 3.68 4.02 1nmgA1 PRO 58 HD3 -0.00 0.11 0.20 -0.04 3.65 3.91 1nmgA1 GLN 59 H -0.03 0.44 0.30 -0.55 8.47 8.64 1nmgA1 GLN 59 HA -0.12 -0.04 0.69 -0.75 4.36 4.14 1nmgA1 GLN 59 HB2 -0.02 0.02 -0.20 -0.04 2.15 1.91 1nmgA1 GLN 59 HB3 -0.05 0.13 -0.09 -0.04 2.02 1.97 1nmgA1 GLN 59 HG2 -0.00 -0.21 0.22 -0.04 2.40 2.36 1nmgA1 GLN 59 HG3 -0.03 0.29 -0.07 -0.04 2.39 2.54 1nmgA1 GLN 59 HE21 -0.04 0.13 -0.11 -0.04 6.97 6.92 1nmgA1 GLN 59 HE22 0.08 -0.06 -0.05 -0.04 7.69 7.62 1nmgA1 ALA 60 H -0.31 0.13 0.14 -0.55 8.40 7.81 1nmgA1 ALA 60 HA -0.14 0.11 0.34 -0.75 4.34 3.90 1nmgA1 ALA 60 HB3 -0.86 0.00 -0.05 -0.04 1.41 0.46 1nmgA1 ALA 61 H -0.02 -0.04 0.08 -0.55 8.40 7.88 1nmgA1 ALA 61 HA -0.08 0.21 0.87 -0.75 4.34 4.59 1nmgA1 ALA 61 HB3 -0.02 0.03 -0.03 -0.04 1.41 1.35 1nmgA1 ASN 62 H 0.02 -0.02 0.09 -0.55 8.53 8.08 1nmgA1 ASN 62 HA 0.00 0.28 0.86 -0.75 4.76 5.14 1nmgA1 ASN 62 HB2 0.02 -0.08 0.12 -0.04 2.88 2.90 1nmgA1 ASN 62 HB3 0.02 0.07 0.24 -0.04 2.79 3.08 1nmgA1 ASN 62 HD21 0.01 -0.00 0.04 -0.04 7.03 7.03 1nmgA1 ASN 62 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70 1nmgA1 VAL 63 H 0.01 0.00 -0.44 -0.55 8.24 7.26 1nmgA1 VAL 63 HA 0.20 0.16 0.56 -0.75 4.13 4.29 1nmgA1 VAL 63 HB 0.04 -0.06 -0.19 -0.04 2.12 1.87 1nmgA1 VAL 63 HG13 0.30 0.04 -0.27 -0.04 0.97 1.00 1nmgA1 VAL 63 HG23 -0.14 -0.06 -0.17 -0.04 0.95 0.54 1nmgA1 THR 64 H 0.11 0.35 0.29 -0.55 8.28 8.48 1nmgA1 THR 64 HA 0.03 0.32 0.66 -0.75 4.39 4.65 1nmgA1 THR 64 HB 0.01 -0.05 -0.03 -0.04 4.32 4.22 1nmgA1 THR 64 HG23 0.01 -0.01 0.09 -0.04 1.22 1.27 1nmgA1 LYS 65 H 0.01 0.29 0.13 -0.55 8.42 8.30 1nmgA1 LYS 65 HA 0.02 -0.04 0.46 -0.75 4.32 4.01 1nmgA1 LYS 65 HB2 -0.01 0.05 -0.02 -0.04 1.87 1.84 1nmgA1 LYS 65 HB3 -0.02 0.00 0.06 -0.04 1.79 1.79 1nmgA1 LYS 65 HG2 -0.02 0.08 0.05 -0.04 1.46 1.53 1nmgA1 LYS 65 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.40 1nmgA1 LYS 65 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.54 1nmgA1 LYS 65 HD3 -0.03 0.02 -0.12 -0.04 1.68 1.51 1nmgA1 LYS 65 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.85 1nmgA1 LYS 65 HE3 -0.05 0.03 -0.05 -0.04 2.99 2.88 1nmgA1 GLU 66 H 0.01 0.47 0.46 -0.55 8.60 8.98 1nmgA1 GLU 66 HA -0.01 0.05 0.56 -0.75 4.29 4.13 1nmgA1 GLU 66 HB2 -0.01 -0.08 -0.15 -0.04 2.09 1.81 1nmgA1 GLU 66 HB3 -0.01 -0.01 0.13 -0.04 1.99 2.06 1nmgA1 GLU 66 HG2 -0.02 0.01 0.00 -0.04 2.34 2.29 1nmgA1 GLU 66 HG3 -0.03 -0.03 -0.10 -0.04 2.34 2.14 1nmgA1 ALA 67 H -0.01 0.18 0.10 -0.55 8.40 8.11 1nmgA1 ALA 67 HA -0.01 0.20 0.54 -0.75 4.34 4.32 1nmgA1 ALA 67 HB3 -0.01 0.02 0.05 -0.04 1.41 1.42