============================================================================= 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 3.045 -9.832 -0.598 -99.200 -91.000 TRP6 8 1.020 3.042 -8.557 -2.623 -99.200 -91.000 PHE 9 1.000 5.684 -1.882 -1.864 -99.200 -91.000 PHE 15 1.000 1.710 -6.374 -8.367 -99.200 -91.000 PHE 17 1.000 -1.032 -7.604 -3.937 -99.200 -91.000 PHE 27 1.000 -2.406 -4.637 -6.777 -99.200 -91.000 HIS 29 0.900 1.745 0.175 -10.077 -99.200 -91.000 PHE 30 1.000 6.098 1.608 -10.244 -99.200 -91.000 PHE 38 1.000 10.478 4.924 -7.818 -99.200 -91.000 PHE 49 1.000 -4.352 2.003 3.118 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nmfA6 MET 1 HA -0.05 -0.04 0.11 -0.75 4.52 3.79 1nmfA6 MET 1 HB2 -0.02 -0.03 0.05 -0.04 2.15 2.11 1nmfA6 MET 1 HB3 -0.04 -0.02 0.16 -0.04 2.03 2.09 1nmfA6 MET 1 HG2 -0.03 -0.02 -0.01 -0.04 2.63 2.53 1nmfA6 MET 1 HG3 -0.05 0.03 -0.10 -0.04 2.56 2.39 1nmfA6 MET 1 HE3 -0.01 -0.00 -0.01 -0.04 2.10 2.04 1nmfA6 LEU 2 H -0.17 0.42 0.29 -0.55 8.37 8.37 1nmfA6 LEU 2 HA -0.13 0.20 0.96 -0.75 4.35 4.62 1nmfA6 LEU 2 HB2 -0.11 -0.04 0.18 -0.04 1.64 1.63 1nmfA6 LEU 2 HB3 -0.09 0.02 0.04 -0.04 1.64 1.57 1nmfA6 LEU 2 HG -0.04 -0.06 0.01 -0.04 1.64 1.51 1nmfA6 LEU 2 HD13 -0.90 -0.07 -0.14 -0.04 0.93 -0.21 1nmfA6 LEU 2 HD23 -0.16 -0.06 0.02 -0.04 0.89 0.65 1nmfA6 GLU 3 H -0.19 0.12 0.21 -0.55 8.60 8.19 1nmfA6 GLU 3 HA -0.34 0.29 1.12 -0.75 4.29 4.60 1nmfA6 GLU 3 HB2 -0.11 -0.02 0.02 -0.04 2.09 1.93 1nmfA6 GLU 3 HB3 -0.09 -0.02 0.01 -0.04 1.99 1.84 1nmfA6 GLU 3 HG2 -0.10 0.30 0.07 -0.04 2.34 2.56 1nmfA6 GLU 3 HG3 -0.07 -0.05 -0.08 -0.04 2.34 2.10 1nmfA6 GLY 4 H -0.09 0.51 0.40 -0.55 8.43 8.70 1nmfA6 GLY 4 HA2 0.07 0.14 0.71 -0.51 4.01 4.42 1nmfA6 GLY 4 HA3 0.32 -0.06 0.21 -0.51 4.01 3.98 1nmfA6 LYS 5 H 0.08 0.41 0.17 -0.55 8.42 8.52 1nmfA6 LYS 5 HA 0.04 0.32 0.99 -0.75 4.32 4.92 1nmfA6 LYS 5 HB2 0.03 0.06 0.19 -0.04 1.87 2.11 1nmfA6 LYS 5 HB3 0.03 0.01 0.02 -0.04 1.79 1.80 1nmfA6 LYS 5 HG2 0.02 0.07 -0.70 -0.04 1.46 0.80 1nmfA6 LYS 5 HG3 0.02 -0.03 -0.08 -0.04 1.46 1.33 1nmfA6 LYS 5 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1nmfA6 LYS 5 HD3 0.01 0.03 -0.04 -0.04 1.68 1.63 1nmfA6 LYS 5 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.91 1nmfA6 LYS 5 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 1nmfA6 VAL 6 H 0.05 0.56 0.15 -0.55 8.24 8.45 1nmfA6 VAL 6 HA -0.02 0.06 0.51 -0.75 4.13 3.92 1nmfA6 VAL 6 HB 0.06 -0.19 0.14 -0.04 2.12 2.10 1nmfA6 VAL 6 HG13 0.08 -0.01 -0.48 -0.04 0.97 0.53 1nmfA6 VAL 6 HG23 0.20 0.09 -0.03 -0.04 0.95 1.17 1nmfA6 LYS 7 H -0.24 0.47 0.36 -0.55 8.42 8.46 1nmfA6 LYS 7 HA 0.03 0.19 0.82 -0.75 4.32 4.61 1nmfA6 LYS 7 HB2 -0.18 -0.01 -0.16 -0.04 1.87 1.48 1nmfA6 LYS 7 HB3 -0.11 -0.00 -0.07 -0.04 1.79 1.57 1nmfA6 LYS 7 HG2 0.03 0.05 -0.03 -0.04 1.46 1.48 1nmfA6 LYS 7 HG3 0.06 -0.02 -0.06 -0.04 1.46 1.40 1nmfA6 LYS 7 HD2 0.15 0.01 0.14 -0.04 1.69 1.95 1nmfA6 LYS 7 HD3 0.10 -0.00 0.03 -0.04 1.68 1.76 1nmfA6 LYS 7 HE2 0.19 -0.01 -0.03 -0.04 2.99 3.11 1nmfA6 LYS 7 HE3 0.44 -0.01 -0.07 -0.04 2.99 3.31 1nmfA6 TRP 8 H -0.39 0.18 0.24 -0.55 7.97 7.45 1nmfA6 TRP 8 HA 0.09 0.01 0.34 -0.75 4.62 4.31 1nmfA6 TRP 8 HB2 0.01 0.01 0.04 -0.04 3.23 3.25 1nmfA6 TRP 8 HB3 0.02 0.27 0.11 -0.04 3.23 3.59 1nmfA6 TRP 8 HD1 -0.01 0.11 -0.24 -0.04 7.22 7.04 1nmfA6 TRP 8 HE1 -0.13 0.05 -0.08 -0.04 10.20 10.00 1nmfA6 TRP 8 HE3 -0.04 0.07 -1.06 -0.04 7.59 6.52 1nmfA6 TRP 8 HZ2 -2.20 0.07 -0.09 -0.04 7.44 5.17 1nmfA6 TRP 8 HZ3 -0.13 0.20 0.03 -0.04 7.13 7.18 1nmfA6 TRP 8 HH2 -0.45 0.08 -0.26 -0.04 7.19 6.52 1nmfA6 PHE 9 H 0.47 0.22 0.10 -0.55 8.34 8.58 1nmfA6 PHE 9 HA 0.17 0.04 1.07 -0.75 4.62 5.15 1nmfA6 PHE 9 HB2 0.10 0.02 -0.19 -0.04 3.15 3.04 1nmfA6 PHE 9 HB3 0.14 0.05 -0.14 -0.04 3.06 3.07 1nmfA6 PHE 9 HD2 0.07 -0.08 -0.16 -0.04 7.28 7.07 1nmfA6 PHE 9 HE2 0.13 0.05 -0.17 -0.04 7.38 7.36 1nmfA6 PHE 9 HZ 0.16 0.09 -0.27 -0.04 7.32 7.26 1nmfA6 ASN 10 H 0.09 0.27 0.22 -0.55 8.53 8.56 1nmfA6 ASN 10 HA 0.15 0.15 0.83 -0.75 4.76 5.14 1nmfA6 ASN 10 HB2 0.19 -0.03 -0.03 -0.04 2.88 2.96 1nmfA6 ASN 10 HB3 -0.20 -0.05 0.18 -0.04 2.79 2.69 1nmfA6 ASN 10 HD21 -0.49 0.03 -0.03 -0.04 7.03 6.50 1nmfA6 ASN 10 HD22 -0.28 0.02 0.01 -0.04 7.74 7.45 1nmfA6 SER 11 H 0.48 0.10 -0.23 -0.55 8.46 8.26 1nmfA6 SER 11 HA 0.30 0.00 0.16 -0.75 4.49 4.19 1nmfA6 SER 11 HB2 0.24 0.13 -0.10 -0.04 3.95 4.18 1nmfA6 SER 11 HB3 0.68 0.04 -0.00 -0.04 3.93 4.61 1nmfA6 GLU 12 H 0.09 0.04 -0.35 -0.55 8.60 7.84 1nmfA6 GLU 12 HA -0.09 0.10 0.40 -0.75 4.29 3.94 1nmfA6 GLU 12 HB2 -0.01 -0.05 0.05 -0.04 2.09 2.04 1nmfA6 GLU 12 HB3 -0.03 0.06 0.01 -0.04 1.99 1.99 1nmfA6 GLU 12 HG2 0.01 0.04 0.00 -0.04 2.34 2.35 1nmfA6 GLU 12 HG3 0.05 -0.07 0.02 -0.04 2.34 2.30 1nmfA6 LYS 13 H -0.07 0.02 -0.15 -0.55 8.42 7.68 1nmfA6 LYS 13 HA -0.12 0.06 0.43 -0.75 4.32 3.93 1nmfA6 LYS 13 HB2 -0.21 -0.02 0.19 -0.04 1.87 1.79 1nmfA6 LYS 13 HB3 -0.31 -0.00 0.14 -0.04 1.79 1.57 1nmfA6 LYS 13 HG2 -0.17 -0.01 0.06 -0.04 1.46 1.30 1nmfA6 LYS 13 HG3 -0.12 0.04 0.07 -0.04 1.46 1.40 1nmfA6 LYS 13 HD2 -0.07 -0.14 -0.04 -0.04 1.69 1.40 1nmfA6 LYS 13 HD3 -0.08 -0.01 0.05 -0.04 1.68 1.60 1nmfA6 LYS 13 HE2 -0.07 0.03 -0.01 -0.04 2.99 2.90 1nmfA6 LYS 13 HE3 -0.05 -0.01 -0.04 -0.04 2.99 2.85 1nmfA6 GLY 14 H -0.10 0.31 -0.96 -0.55 8.43 7.13 1nmfA6 GLY 14 HA2 0.19 -0.01 0.31 -0.51 4.01 3.99 1nmfA6 GLY 14 HA3 -0.15 0.16 0.87 -0.51 4.01 4.38 1nmfA6 PHE 15 H -0.33 0.44 -0.22 -0.55 8.34 7.68 1nmfA6 PHE 15 HA 0.34 -0.08 0.34 -0.75 4.62 4.46 1nmfA6 PHE 15 HB2 0.20 0.19 0.20 -0.04 3.15 3.70 1nmfA6 PHE 15 HB3 0.48 0.16 0.30 -0.04 3.06 3.96 1nmfA6 PHE 15 HD2 0.32 0.05 -0.45 -0.04 7.28 7.16 1nmfA6 PHE 15 HE2 0.06 -0.00 -0.12 -0.04 7.38 7.27 1nmfA6 PHE 15 HZ 0.11 0.01 -0.09 -0.04 7.32 7.31 1nmfA6 GLY 16 H -0.12 0.74 0.25 -0.55 8.43 8.77 1nmfA6 GLY 16 HA2 -0.22 0.03 0.93 -0.51 4.01 4.25 1nmfA6 GLY 16 HA3 -2.16 -0.03 0.35 -0.51 4.01 1.66 1nmfA6 PHE 17 H -2.24 0.47 0.31 -0.55 8.34 6.33 1nmfA6 PHE 17 HA -0.69 0.17 0.91 -0.75 4.62 4.25 1nmfA6 PHE 17 HB2 -2.33 -0.01 0.11 -0.04 3.15 0.88 1nmfA6 PHE 17 HB3 -0.61 0.08 -0.08 -0.04 3.06 2.40 1nmfA6 PHE 17 HD2 -0.34 -0.11 -0.51 -0.04 7.28 6.29 1nmfA6 PHE 17 HE2 -0.99 0.03 -0.11 -0.04 7.38 6.26 1nmfA6 PHE 17 HZ -0.44 0.03 -0.07 -0.04 7.32 6.81 1nmfA6 ILE 18 H -0.33 0.53 0.09 -0.55 8.25 7.99 1nmfA6 ILE 18 HA -0.09 0.03 0.72 -0.75 4.18 4.08 1nmfA6 ILE 18 HB -0.14 0.19 0.08 -0.04 1.89 1.97 1nmfA6 ILE 18 HG12 0.14 -0.01 -0.26 -0.04 1.49 1.32 1nmfA6 ILE 18 HG13 0.07 -0.02 -0.23 -0.04 1.21 0.98 1nmfA6 ILE 18 HG23 0.14 -0.05 -0.27 -0.04 0.93 0.72 1nmfA6 ILE 18 HD13 0.10 0.03 -0.18 -0.04 0.88 0.78 1nmfA6 GLU 19 H 0.01 0.45 -0.02 -0.55 8.60 8.49 1nmfA6 GLU 19 HA -0.00 0.10 0.72 -0.75 4.29 4.35 1nmfA6 GLU 19 HB2 -0.01 -0.08 -0.24 -0.04 2.09 1.72 1nmfA6 GLU 19 HB3 0.02 0.09 0.01 -0.04 1.99 2.06 1nmfA6 GLU 19 HG2 0.02 -0.01 -0.06 -0.04 2.34 2.25 1nmfA6 GLU 19 HG3 0.04 -0.02 -0.05 -0.04 2.34 2.26 1nmfA6 VAL 20 H 0.04 0.43 -0.07 -0.55 8.24 8.09 1nmfA6 VAL 20 HA 0.04 0.12 0.95 -0.75 4.13 4.49 1nmfA6 VAL 20 HB 0.14 -0.12 -0.06 -0.04 2.12 2.03 1nmfA6 VAL 20 HG13 0.10 0.00 -0.11 -0.04 0.97 0.93 1nmfA6 VAL 20 HG23 0.02 0.05 0.09 -0.04 0.95 1.07 1nmfA6 GLU 21 H 0.02 0.12 0.14 -0.55 8.60 8.34 1nmfA6 GLU 21 HA 0.02 0.07 0.48 -0.75 4.29 4.11 1nmfA6 GLU 21 HB2 0.01 -0.00 0.17 -0.04 2.09 2.23 1nmfA6 GLU 21 HB3 0.01 0.04 0.01 -0.04 1.99 2.01 1nmfA6 GLU 21 HG2 0.02 -0.01 0.02 -0.04 2.34 2.33 1nmfA6 GLU 21 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 1nmfA6 GLY 22 H 0.02 0.15 0.20 -0.55 8.43 8.25 1nmfA6 GLY 22 HA2 0.01 -0.02 0.38 -0.51 4.01 3.88 1nmfA6 GLY 22 HA3 0.01 0.11 0.57 -0.51 4.01 4.20 1nmfA6 GLN 23 H 0.03 0.33 -0.72 -0.55 8.47 7.56 1nmfA6 GLN 23 HA 0.03 0.13 0.75 -0.75 4.36 4.51 1nmfA6 GLN 23 HB2 0.06 0.03 -0.20 -0.04 2.15 1.99 1nmfA6 GLN 23 HB3 0.07 0.02 0.01 -0.04 2.02 2.07 1nmfA6 GLN 23 HG2 0.04 0.11 -0.10 -0.04 2.40 2.40 1nmfA6 GLN 23 HG3 0.08 -0.05 -0.05 -0.04 2.39 2.33 1nmfA6 GLN 23 HE21 0.01 -0.04 0.04 -0.04 6.97 6.94 1nmfA6 GLN 23 HE22 0.02 0.14 0.11 -0.04 7.69 7.91 1nmfA6 ASP 24 H 0.02 0.08 0.06 -0.55 8.40 8.02 1nmfA6 ASP 24 HA 0.02 0.20 0.79 -0.75 4.63 4.88 1nmfA6 ASP 24 HB2 0.00 -0.00 0.09 -0.04 2.71 2.76 1nmfA6 ASP 24 HB3 -0.01 0.13 0.09 -0.04 2.70 2.87 1nmfA6 ASP 25 H 0.00 0.12 0.16 -0.55 8.40 8.14 1nmfA6 ASP 25 HA -0.04 0.12 0.80 -0.75 4.63 4.76 1nmfA6 ASP 25 HB2 0.02 -0.05 0.20 -0.04 2.71 2.84 1nmfA6 ASP 25 HB3 -0.07 -0.04 -0.01 -0.04 2.70 2.54 1nmfA6 VAL 26 H -0.13 0.12 -0.16 -0.55 8.24 7.52 1nmfA6 VAL 26 HA -0.25 0.12 0.61 -0.75 4.13 3.86 1nmfA6 VAL 26 HB -0.28 -0.07 -0.00 -0.04 2.12 1.72 1nmfA6 VAL 26 HG13 -0.73 -0.07 -0.20 -0.04 0.97 -0.08 1nmfA6 VAL 26 HG23 -0.55 0.02 -0.16 -0.04 0.95 0.22 1nmfA6 PHE 27 H -0.24 0.25 0.24 -0.55 8.34 8.04 1nmfA6 PHE 27 HA -1.06 -0.01 0.39 -0.75 4.62 3.20 1nmfA6 PHE 27 HB2 -0.52 0.10 0.17 -0.04 3.15 2.86 1nmfA6 PHE 27 HB3 -0.37 -0.01 0.09 -0.04 3.06 2.72 1nmfA6 PHE 27 HD2 -0.41 0.01 -0.22 -0.04 7.28 6.63 1nmfA6 PHE 27 HE2 -0.26 0.02 -0.10 -0.04 7.38 7.00 1nmfA6 PHE 27 HZ -1.37 0.02 -0.10 -0.04 7.32 5.83 1nmfA6 VAL 28 H -0.44 0.34 0.35 -0.55 8.24 7.94 1nmfA6 VAL 28 HA 0.06 0.13 0.98 -0.75 4.13 4.55 1nmfA6 VAL 28 HB 0.10 -0.07 -0.00 -0.04 2.12 2.11 1nmfA6 VAL 28 HG13 -0.17 0.00 -0.17 -0.04 0.97 0.59 1nmfA6 VAL 28 HG23 -0.01 -0.13 -0.09 -0.04 0.95 0.69 1nmfA6 HIS 29 H 0.22 0.11 0.20 -0.55 8.41 8.40 1nmfA6 HIS 29 HA 0.33 0.28 1.01 -0.75 4.63 5.49 1nmfA6 HIS 29 HB2 0.05 0.07 0.04 -0.04 3.26 3.39 1nmfA6 HIS 29 HB3 -0.06 -0.19 0.07 -0.04 3.20 2.98 1nmfA6 HIS 29 HD2 -0.14 -0.01 -0.01 -0.04 6.97 6.77 1nmfA6 HIS 29 HE1 0.48 0.07 0.12 -0.04 7.75 8.37 1nmfA6 PHE 30 H 0.14 0.32 0.08 -0.55 8.34 8.33 1nmfA6 PHE 30 HA 0.29 0.12 0.46 -0.75 4.62 4.74 1nmfA6 PHE 30 HB2 0.37 0.10 0.14 -0.04 3.15 3.72 1nmfA6 PHE 30 HB3 0.29 -0.10 0.05 -0.04 3.06 3.26 1nmfA6 PHE 30 HD2 -0.17 0.01 0.05 -0.04 7.28 7.13 1nmfA6 PHE 30 HE2 -0.15 0.04 0.01 -0.04 7.38 7.23 1nmfA6 PHE 30 HZ -0.13 0.01 -0.01 -0.04 7.32 7.15 1nmfA6 SER 31 H -0.11 0.01 -0.74 -0.55 8.46 7.08 1nmfA6 SER 31 HA -0.13 0.27 0.80 -0.75 4.49 4.68 1nmfA6 SER 31 HB2 -0.79 -0.02 -0.23 -0.04 3.95 2.87 1nmfA6 SER 31 HB3 -0.22 -0.02 -0.06 -0.04 3.93 3.59 1nmfA6 ALA 32 H 0.01 -0.08 0.12 -0.55 8.40 7.89 1nmfA6 ALA 32 HA 0.02 0.25 0.82 -0.75 4.34 4.68 1nmfA6 ALA 32 HB3 0.03 -0.05 0.15 -0.04 1.41 1.50 1nmfA6 ILE 33 H 0.11 0.07 0.10 -0.55 8.25 7.99 1nmfA6 ILE 33 HA 0.11 0.30 -0.04 -0.75 4.18 3.79 1nmfA6 ILE 33 HB 0.23 0.06 -0.14 -0.04 1.89 2.00 1nmfA6 ILE 33 HG12 0.11 0.02 -0.07 -0.04 1.49 1.51 1nmfA6 ILE 33 HG13 0.09 -0.10 -0.06 -0.04 1.21 1.10 1nmfA6 ILE 33 HG23 0.15 -0.00 -0.18 -0.04 0.93 0.86 1nmfA6 ILE 33 HD13 0.19 -0.03 0.15 -0.04 0.88 1.16 1nmfA6 GLN 34 H 0.11 -0.03 -1.06 -0.55 8.47 6.95 1nmfA6 GLN 34 HA 0.12 0.05 0.34 -0.75 4.36 4.12 1nmfA6 GLN 34 HB2 0.25 -0.22 0.18 -0.04 2.15 2.33 1nmfA6 GLN 34 HB3 0.27 -0.12 -0.27 -0.04 2.02 1.85 1nmfA6 GLN 34 HG2 0.09 -0.06 -0.52 -0.04 2.40 1.87 1nmfA6 GLN 34 HG3 0.10 0.40 -0.42 -0.04 2.39 2.43 1nmfA6 GLN 34 HE21 0.08 0.07 -0.16 -0.04 6.97 6.92 1nmfA6 GLN 34 HE22 0.09 -0.16 -0.11 -0.04 7.69 7.48 1nmfA6 GLY 35 H 0.07 0.17 -0.62 -0.55 8.43 7.51 1nmfA6 GLY 35 HA2 0.04 0.03 0.30 -0.51 4.01 3.87 1nmfA6 GLY 35 HA3 0.04 -0.08 0.30 -0.51 4.01 3.76 1nmfA6 GLU 36 H 0.03 -0.01 0.15 -0.55 8.60 8.22 1nmfA6 GLU 36 HA 0.04 -0.07 0.38 -0.75 4.29 3.88 1nmfA6 GLU 36 HB2 0.02 -0.01 0.15 -0.04 2.09 2.21 1nmfA6 GLU 36 HB3 0.02 -0.02 0.01 -0.04 1.99 1.97 1nmfA6 GLU 36 HG2 0.02 -0.00 0.06 -0.04 2.34 2.38 1nmfA6 GLU 36 HG3 0.02 -0.03 0.11 -0.04 2.34 2.40 1nmfA6 GLY 37 H 0.05 -0.03 0.15 -0.55 8.43 8.05 1nmfA6 GLY 37 HA2 0.08 -0.09 0.38 -0.51 4.01 3.86 1nmfA6 GLY 37 HA3 0.05 0.07 0.43 -0.51 4.01 4.05 1nmfA6 PHE 38 H 0.19 0.03 0.10 -0.55 8.34 8.11 1nmfA6 PHE 38 HA 0.07 0.16 0.63 -0.75 4.62 4.73 1nmfA6 PHE 38 HB2 0.08 0.00 0.09 -0.04 3.15 3.28 1nmfA6 PHE 38 HB3 0.05 -0.07 0.21 -0.04 3.06 3.21 1nmfA6 PHE 38 HD2 0.10 0.02 0.01 -0.04 7.28 7.37 1nmfA6 PHE 38 HE2 0.11 -0.04 -0.06 -0.04 7.38 7.35 1nmfA6 PHE 38 HZ -0.05 -0.08 -0.10 -0.04 7.32 7.05 1nmfA6 LYS 39 H 0.10 0.31 0.18 -0.55 8.42 8.45 1nmfA6 LYS 39 HA -0.33 0.10 0.85 -0.75 4.32 4.18 1nmfA6 LYS 39 HB2 -0.03 0.16 0.05 -0.04 1.87 2.01 1nmfA6 LYS 39 HB3 -0.10 0.01 0.01 -0.04 1.79 1.67 1nmfA6 LYS 39 HG2 -0.10 -0.03 -0.23 -0.04 1.46 1.07 1nmfA6 LYS 39 HG3 -0.03 0.23 -0.13 -0.04 1.46 1.48 1nmfA6 LYS 39 HD2 -0.04 -0.02 -0.04 -0.04 1.69 1.54 1nmfA6 LYS 39 HD3 -0.06 -0.01 -0.03 -0.04 1.68 1.55 1nmfA6 LYS 39 HE2 -0.13 0.00 0.05 -0.04 2.99 2.87 1nmfA6 LYS 39 HE3 -0.07 -0.04 -0.01 -0.04 2.99 2.84 1nmfA6 THR 40 H -0.24 0.11 0.12 -0.55 8.28 7.73 1nmfA6 THR 40 HA -0.05 0.12 0.71 -0.75 4.39 4.42 1nmfA6 THR 40 HB -0.11 0.07 -0.02 -0.04 4.32 4.22 1nmfA6 THR 40 HG23 0.01 -0.00 0.02 -0.04 1.22 1.21 1nmfA6 LEU 41 H -0.22 0.04 0.10 -0.55 8.37 7.74 1nmfA6 LEU 41 HA -0.33 0.28 0.85 -0.75 4.35 4.40 1nmfA6 LEU 41 HB2 -2.88 -0.13 -0.05 -0.04 1.64 -1.46 1nmfA6 LEU 41 HB3 -1.24 -0.02 0.05 -0.04 1.64 0.38 1nmfA6 LEU 41 HG -0.66 -0.04 -0.20 -0.04 1.64 0.70 1nmfA6 LEU 41 HD13 -0.20 0.05 -0.11 -0.04 0.93 0.63 1nmfA6 LEU 41 HD23 -0.13 0.04 -0.59 -0.04 0.89 0.17 1nmfA6 GLU 42 H -0.26 0.23 0.14 -0.55 8.60 8.17 1nmfA6 GLU 42 HA 0.01 0.10 0.57 -0.75 4.29 4.21 1nmfA6 GLU 42 HB2 -0.01 -0.01 0.12 -0.04 2.09 2.15 1nmfA6 GLU 42 HB3 -0.04 0.11 -0.05 -0.04 1.99 1.97 1nmfA6 GLU 42 HG2 -0.10 -0.11 -0.29 -0.04 2.34 1.80 1nmfA6 GLU 42 HG3 -0.05 0.06 -0.20 -0.04 2.34 2.10 1nmfA6 GLU 43 H 0.05 0.16 0.14 -0.55 8.60 8.41 1nmfA6 GLU 43 HA 0.09 0.01 0.44 -0.75 4.29 4.07 1nmfA6 GLU 43 HB2 0.10 0.00 0.09 -0.04 2.09 2.24 1nmfA6 GLU 43 HB3 0.06 0.02 0.13 -0.04 1.99 2.16 1nmfA6 GLU 43 HG2 0.06 0.03 -0.03 -0.04 2.34 2.36 1nmfA6 GLU 43 HG3 0.05 0.05 -0.33 -0.04 2.34 2.06 1nmfA6 GLY 44 H 0.05 0.21 0.10 -0.55 8.43 8.24 1nmfA6 GLY 44 HA2 0.02 0.06 0.30 -0.51 4.01 3.88 1nmfA6 GLY 44 HA3 0.02 0.15 0.55 -0.51 4.01 4.21 1nmfA6 GLN 45 H 0.02 0.14 -0.44 -0.55 8.47 7.64 1nmfA6 GLN 45 HA -0.02 0.05 0.34 -0.75 4.36 3.98 1nmfA6 GLN 45 HB2 -0.10 -0.11 0.12 -0.04 2.15 2.01 1nmfA6 GLN 45 HB3 -0.00 -0.06 0.19 -0.04 2.02 2.11 1nmfA6 GLN 45 HG2 0.02 0.04 -0.62 -0.04 2.40 1.80 1nmfA6 GLN 45 HG3 -0.08 0.07 -0.12 -0.04 2.39 2.22 1nmfA6 GLN 45 HE21 0.13 -0.04 -0.17 -0.04 6.97 6.86 1nmfA6 GLN 45 HE22 0.31 -0.01 -0.18 -0.04 7.69 7.77 1nmfA6 ALA 46 H -0.00 0.17 0.31 -0.55 8.40 8.33 1nmfA6 ALA 46 HA 0.02 0.34 1.01 -0.75 4.34 4.96 1nmfA6 ALA 46 HB3 -0.00 0.01 0.19 -0.04 1.41 1.56 1nmfA6 VAL 47 H 0.06 0.46 0.34 -0.55 8.24 8.55 1nmfA6 VAL 47 HA 0.03 0.11 1.14 -0.75 4.13 4.66 1nmfA6 VAL 47 HB 0.17 0.15 0.13 -0.04 2.12 2.52 1nmfA6 VAL 47 HG13 0.07 0.00 -0.34 -0.04 0.97 0.67 1nmfA6 VAL 47 HG23 0.29 -0.04 -0.11 -0.04 0.95 1.05 1nmfA6 SER 48 H 0.04 0.49 0.18 -0.55 8.46 8.62 1nmfA6 SER 48 HA -0.30 0.31 1.12 -0.75 4.49 4.87 1nmfA6 SER 48 HB2 -0.11 0.12 -0.03 -0.04 3.95 3.90 1nmfA6 SER 48 HB3 -0.06 -0.08 -0.11 -0.04 3.93 3.65 1nmfA6 PHE 49 H -0.65 0.68 0.26 -0.55 8.34 8.08 1nmfA6 PHE 49 HA 0.00 0.20 0.45 -0.75 4.62 4.52 1nmfA6 PHE 49 HB2 0.00 -0.26 -0.01 -0.04 3.15 2.84 1nmfA6 PHE 49 HB3 0.01 0.03 -0.18 -0.04 3.06 2.89 1nmfA6 PHE 49 HD2 0.00 -0.04 -0.61 -0.04 7.28 6.60 1nmfA6 PHE 49 HE2 -0.01 -0.03 -0.21 -0.04 7.38 7.08 1nmfA6 PHE 49 HZ -0.02 0.04 -0.21 -0.04 7.32 7.09 1nmfA6 GLU 50 H 0.28 0.01 0.00 -0.55 8.60 8.36 1nmfA6 GLU 50 HA 0.15 0.23 0.93 -0.75 4.29 4.84 1nmfA6 GLU 50 HB2 0.06 0.04 -0.06 -0.04 2.09 2.09 1nmfA6 GLU 50 HB3 0.07 -0.08 0.17 -0.04 1.99 2.11 1nmfA6 GLU 50 HG2 0.06 0.06 -0.01 -0.04 2.34 2.41 1nmfA6 GLU 50 HG3 0.03 0.09 0.00 -0.04 2.34 2.42 1nmfA6 ILE 51 H 0.36 0.16 -0.07 -0.55 8.25 8.16 1nmfA6 ILE 51 HA -0.01 0.10 0.09 -0.75 4.18 3.60 1nmfA6 ILE 51 HB 0.15 0.03 0.05 -0.04 1.89 2.07 1nmfA6 ILE 51 HG12 -0.16 -0.07 -0.27 -0.04 1.49 0.95 1nmfA6 ILE 51 HG13 -0.03 -0.10 -0.20 -0.04 1.21 0.84 1nmfA6 ILE 51 HG23 -0.00 -0.03 -0.21 -0.04 0.93 0.64 1nmfA6 ILE 51 HD13 0.23 0.02 -0.14 -0.04 0.88 0.95 1nmfA6 VAL 52 H -0.03 0.49 0.33 -0.55 8.24 8.48 1nmfA6 VAL 52 HA 0.00 0.19 0.78 -0.75 4.13 4.36 1nmfA6 VAL 52 HB -0.01 -0.05 0.12 -0.04 2.12 2.13 1nmfA6 VAL 52 HG13 0.00 0.02 -0.08 -0.04 0.97 0.87 1nmfA6 VAL 52 HG23 -0.04 -0.02 -0.07 -0.04 0.95 0.77 1nmfA6 GLU 53 H -0.01 0.19 0.10 -0.55 8.60 8.32 1nmfA6 GLU 53 HA -0.03 0.16 0.86 -0.75 4.29 4.53 1nmfA6 GLU 53 HB2 -0.01 -0.02 0.12 -0.04 2.09 2.13 1nmfA6 GLU 53 HB3 -0.01 0.04 -0.07 -0.04 1.99 1.91 1nmfA6 GLU 53 HG2 -0.01 0.03 -0.59 -0.04 2.34 1.73 1nmfA6 GLU 53 HG3 -0.00 0.01 -0.10 -0.04 2.34 2.21 1nmfA6 GLY 54 H -0.04 0.56 -0.00 -0.55 8.43 8.40 1nmfA6 GLY 54 HA2 -0.03 0.19 0.88 -0.51 4.01 4.54 1nmfA6 GLY 54 HA3 -0.05 0.01 0.26 -0.51 4.01 3.71 1nmfA6 ASN 55 H -0.04 0.14 0.12 -0.55 8.53 8.20 1nmfA6 ASN 55 HA -0.02 0.06 0.36 -0.75 4.76 4.40 1nmfA6 ASN 55 HB2 -0.04 -0.05 0.13 -0.04 2.88 2.88 1nmfA6 ASN 55 HB3 -0.03 0.05 0.00 -0.04 2.79 2.77 1nmfA6 ASN 55 HD21 -0.02 0.02 0.06 -0.04 7.03 7.06 1nmfA6 ASN 55 HD22 -0.02 0.01 0.03 -0.04 7.74 7.73 1nmfA6 ARG 56 H -0.06 0.03 -0.24 -0.55 8.46 7.64 1nmfA6 ARG 56 HA -0.03 0.06 0.46 -0.75 4.34 4.08 1nmfA6 ARG 56 HB2 -0.08 -0.08 0.08 -0.04 1.90 1.78 1nmfA6 ARG 56 HB3 -0.09 0.05 0.03 -0.04 1.80 1.74 1nmfA6 ARG 56 HG2 -0.05 -0.01 0.08 -0.04 1.67 1.65 1nmfA6 ARG 56 HG3 -0.02 0.04 0.14 -0.04 1.67 1.79 1nmfA6 ARG 56 HD2 -0.04 -0.01 0.00 -0.04 3.22 3.13 1nmfA6 ARG 56 HD3 -0.07 -0.02 0.01 -0.04 3.22 3.10 1nmfA6 GLY 57 H -0.03 0.44 -0.72 -0.55 8.43 7.57 1nmfA6 GLY 57 HA2 -0.02 -0.04 0.33 -0.51 4.01 3.77 1nmfA6 GLY 57 HA3 -0.03 0.16 0.81 -0.51 4.01 4.44 1nmfA6 PRO 58 HA -0.04 0.30 0.70 -0.51 4.44 4.89 1nmfA6 PRO 58 HB2 -0.03 -0.06 -0.06 -0.04 2.28 2.09 1nmfA6 PRO 58 HB3 -0.01 0.07 0.06 -0.04 2.02 2.09 1nmfA6 PRO 58 HG2 -0.01 -0.04 0.07 -0.04 2.03 2.01 1nmfA6 PRO 58 HG3 -0.01 0.04 0.07 -0.04 2.03 2.10 1nmfA6 PRO 58 HD2 -0.02 0.13 0.26 -0.04 3.68 4.00 1nmfA6 PRO 58 HD3 -0.02 0.10 0.21 -0.04 3.65 3.91 1nmfA6 GLN 59 H -0.06 0.41 0.26 -0.55 8.47 8.52 1nmfA6 GLN 59 HA -0.16 -0.02 0.58 -0.75 4.36 4.00 1nmfA6 GLN 59 HB2 -0.12 -0.03 -0.28 -0.04 2.15 1.69 1nmfA6 GLN 59 HB3 -0.15 0.11 -0.09 -0.04 2.02 1.85 1nmfA6 GLN 59 HG2 -0.15 -0.09 0.09 -0.04 2.40 2.21 1nmfA6 GLN 59 HG3 -0.12 0.24 0.32 -0.04 2.39 2.80 1nmfA6 GLN 59 HE21 -0.18 -0.09 -0.13 -0.04 6.97 6.53 1nmfA6 GLN 59 HE22 -0.21 -0.04 -0.11 -0.04 7.69 7.29 1nmfA6 ALA 60 H -0.31 0.13 0.10 -0.55 8.40 7.77 1nmfA6 ALA 60 HA -0.18 0.09 0.34 -0.75 4.34 3.85 1nmfA6 ALA 60 HB3 -0.86 0.00 -0.06 -0.04 1.41 0.46 1nmfA6 ALA 61 H -0.01 -0.04 0.10 -0.55 8.40 7.90 1nmfA6 ALA 61 HA -0.05 0.22 0.90 -0.75 4.34 4.65 1nmfA6 ALA 61 HB3 -0.03 0.04 -0.01 -0.04 1.41 1.37 1nmfA6 ASN 62 H 0.04 0.00 0.10 -0.55 8.53 8.13 1nmfA6 ASN 62 HA 0.03 0.25 0.91 -0.75 4.76 5.20 1nmfA6 ASN 62 HB2 0.03 -0.07 0.09 -0.04 2.88 2.89 1nmfA6 ASN 62 HB3 0.04 0.03 0.26 -0.04 2.79 3.09 1nmfA6 ASN 62 HD21 0.03 0.16 0.10 -0.04 7.03 7.28 1nmfA6 ASN 62 HD22 0.02 -0.01 0.06 -0.04 7.74 7.77 1nmfA6 VAL 63 H 0.07 0.01 -0.46 -0.55 8.24 7.31 1nmfA6 VAL 63 HA 0.23 0.21 0.60 -0.75 4.13 4.41 1nmfA6 VAL 63 HB 0.13 -0.08 -0.13 -0.04 2.12 1.99 1nmfA6 VAL 63 HG13 0.35 0.10 -0.18 -0.04 0.97 1.20 1nmfA6 VAL 63 HG23 -0.05 -0.06 -0.15 -0.04 0.95 0.65 1nmfA6 THR 64 H 0.14 0.37 0.34 -0.55 8.28 8.58 1nmfA6 THR 64 HA 0.07 0.16 0.58 -0.75 4.39 4.45 1nmfA6 THR 64 HB 0.03 0.03 -0.00 -0.04 4.32 4.34 1nmfA6 THR 64 HG23 0.03 -0.03 0.14 -0.04 1.22 1.32 1nmfA6 LYS 65 H 0.03 0.15 0.12 -0.55 8.42 8.16 1nmfA6 LYS 65 HA 0.02 0.10 0.72 -0.75 4.32 4.40 1nmfA6 LYS 65 HB2 -0.00 -0.02 -0.06 -0.04 1.87 1.74 1nmfA6 LYS 65 HB3 -0.01 0.02 0.06 -0.04 1.79 1.82 1nmfA6 LYS 65 HG2 0.01 -0.06 0.05 -0.04 1.46 1.42 1nmfA6 LYS 65 HG3 -0.01 0.05 -0.04 -0.04 1.46 1.42 1nmfA6 LYS 65 HD2 0.01 -0.06 -0.18 -0.04 1.69 1.43 1nmfA6 LYS 65 HD3 0.04 -0.10 -0.15 -0.04 1.68 1.43 1nmfA6 LYS 65 HE2 0.04 0.02 0.01 -0.04 2.99 3.02 1nmfA6 LYS 65 HE3 -0.00 0.01 -0.13 -0.04 2.99 2.83 1nmfA6 GLU 66 H 0.00 0.55 0.42 -0.55 8.60 9.02 1nmfA6 GLU 66 HA -0.01 0.10 0.73 -0.75 4.29 4.35 1nmfA6 GLU 66 HB2 -0.01 0.17 -0.17 -0.04 2.09 2.03 1nmfA6 GLU 66 HB3 -0.02 -0.01 -0.10 -0.04 1.99 1.82 1nmfA6 GLU 66 HG2 -0.03 0.01 -0.15 -0.04 2.34 2.12 1nmfA6 GLU 66 HG3 -0.05 0.01 -0.25 -0.04 2.34 2.01 1nmfA6 ALA 67 H -0.01 0.16 0.06 -0.55 8.40 8.05 1nmfA6 ALA 67 HA -0.01 0.02 0.20 -0.75 4.34 3.80 1nmfA6 ALA 67 HB3 -0.01 -0.00 -0.10 -0.04 1.41 1.25