============================================================================= 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. PHE 4 1.000 1.217 -11.104 -0.893 -99.200 -91.000 HIS 5 0.900 -4.419 -8.471 -5.903 -99.200 -91.000 PHE 8 1.000 -5.733 2.201 -2.065 -99.200 -91.000 HIS 22 0.900 8.620 18.302 -7.522 -99.200 -91.000 PHE 47 1.000 -6.121 4.660 -7.543 -99.200 -91.000 HIS 48 0.900 -8.370 -3.444 -8.204 -99.200 -91.000 TYR 50 0.840 -2.430 -6.104 -10.319 -99.200 -91.000 PHE 63 1.000 5.155 6.585 -0.438 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fmrA16 ALA 1 HA 0.04 -0.01 0.20 -0.75 4.34 3.82 2fmrA16 ALA 1 HB3 0.05 -0.01 -0.01 -0.04 1.41 1.41 2fmrA16 SER 2 H 0.02 0.27 0.00 -0.55 8.46 8.21 2fmrA16 SER 2 HA 0.05 0.01 0.65 -0.75 4.49 4.43 2fmrA16 SER 2 HB2 0.20 0.04 -0.16 -0.04 3.95 3.98 2fmrA16 SER 2 HB3 0.02 -0.01 -0.11 -0.04 3.93 3.79 2fmrA16 ARG 3 H 0.01 0.06 0.09 -0.55 8.46 8.06 2fmrA16 ARG 3 HA -0.12 0.18 0.78 -0.75 4.34 4.43 2fmrA16 ARG 3 HB2 -0.06 -0.01 0.08 -0.04 1.90 1.87 2fmrA16 ARG 3 HB3 -0.08 0.09 0.19 -0.04 1.80 1.96 2fmrA16 ARG 3 HG2 -0.50 -0.01 -0.05 -0.04 1.67 1.07 2fmrA16 ARG 3 HG3 -0.19 0.01 0.08 -0.04 1.67 1.53 2fmrA16 ARG 3 HD2 -0.07 0.01 0.05 -0.04 3.22 3.17 2fmrA16 ARG 3 HD3 -0.20 -0.03 0.02 -0.04 3.22 2.97 2fmrA16 PHE 4 H 0.09 0.04 0.09 -0.55 8.34 8.02 2fmrA16 PHE 4 HA -0.02 0.19 0.93 -0.75 4.62 4.96 2fmrA16 PHE 4 HB2 0.01 0.08 -0.06 -0.04 3.15 3.14 2fmrA16 PHE 4 HB3 -0.00 -0.06 -0.12 -0.04 3.06 2.84 2fmrA16 PHE 4 HD2 -0.04 0.02 0.03 -0.04 7.28 7.25 2fmrA16 PHE 4 HE2 -0.02 -0.01 0.03 -0.04 7.38 7.33 2fmrA16 PHE 4 HZ -0.02 -0.01 0.01 -0.04 7.32 7.27 2fmrA16 HIS 5 H 0.08 0.27 0.17 -0.55 8.41 8.39 2fmrA16 HIS 5 HA 0.12 0.04 0.72 -0.75 4.63 4.76 2fmrA16 HIS 5 HB2 0.05 0.21 0.12 -0.04 3.26 3.61 2fmrA16 HIS 5 HB3 -0.38 -0.02 -0.27 -0.04 3.20 2.48 2fmrA16 HIS 5 HD2 0.23 0.02 -0.32 -0.04 6.97 6.84 2fmrA16 HIS 5 HE1 -0.03 0.02 -0.06 -0.04 7.75 7.63 2fmrA16 GLU 6 H 0.27 0.37 0.30 -0.55 8.60 9.00 2fmrA16 GLU 6 HA 0.06 0.19 0.95 -0.75 4.29 4.74 2fmrA16 GLU 6 HB2 0.09 -0.06 -0.08 -0.04 2.09 2.00 2fmrA16 GLU 6 HB3 0.23 0.03 -0.07 -0.04 1.99 2.14 2fmrA16 GLU 6 HG2 -0.02 0.01 -0.04 -0.04 2.34 2.25 2fmrA16 GLU 6 HG3 0.08 0.00 0.09 -0.04 2.34 2.47 2fmrA16 GLN 7 H 0.17 0.22 0.19 -0.55 8.47 8.51 2fmrA16 GLN 7 HA 0.03 0.46 1.01 -0.75 4.36 5.11 2fmrA16 GLN 7 HB2 -0.17 -0.04 -0.03 -0.04 2.15 1.87 2fmrA16 GLN 7 HB3 0.05 0.01 -0.14 -0.04 2.02 1.90 2fmrA16 GLN 7 HG2 0.11 -0.04 0.18 -0.04 2.40 2.61 2fmrA16 GLN 7 HG3 0.08 -0.00 -0.05 -0.04 2.39 2.38 2fmrA16 GLN 7 HE21 0.16 -0.23 -0.28 -0.04 6.97 6.58 2fmrA16 GLN 7 HE22 0.16 0.06 -0.15 -0.04 7.69 7.71 2fmrA16 PHE 8 H -0.27 0.47 0.25 -0.55 8.34 8.23 2fmrA16 PHE 8 HA 0.00 0.05 0.63 -0.75 4.62 4.55 2fmrA16 PHE 8 HB2 -0.00 0.10 -0.00 -0.04 3.15 3.20 2fmrA16 PHE 8 HB3 -0.00 0.07 -0.07 -0.04 3.06 3.02 2fmrA16 PHE 8 HD2 -0.01 -0.03 -0.36 -0.04 7.28 6.84 2fmrA16 PHE 8 HE2 -0.08 0.04 -0.22 -0.04 7.38 7.08 2fmrA16 PHE 8 HZ -0.14 0.02 -0.09 -0.04 7.32 7.07 2fmrA16 ILE 9 H 0.09 0.13 0.16 -0.55 8.25 8.07 2fmrA16 ILE 9 HA -0.01 -0.05 0.54 -0.75 4.18 3.91 2fmrA16 ILE 9 HB 0.03 0.08 0.03 -0.04 1.89 1.99 2fmrA16 ILE 9 HG12 0.06 -0.04 0.14 -0.04 1.49 1.61 2fmrA16 ILE 9 HG13 0.08 -0.00 0.10 -0.04 1.21 1.34 2fmrA16 ILE 9 HG23 0.02 0.05 0.13 -0.04 0.93 1.09 2fmrA16 ILE 9 HD13 0.04 0.01 -0.01 -0.04 0.88 0.87 2fmrA16 VAL 10 H 0.07 0.13 0.13 -0.55 8.24 8.02 2fmrA16 VAL 10 HA 0.08 0.20 0.87 -0.75 4.13 4.53 2fmrA16 VAL 10 HB 0.29 -0.09 -0.03 -0.04 2.12 2.25 2fmrA16 VAL 10 HG13 0.03 0.04 -0.07 -0.04 0.97 0.94 2fmrA16 VAL 10 HG23 -0.22 0.05 -0.17 -0.04 0.95 0.57 2fmrA16 ARG 11 H 0.06 0.24 0.05 -0.55 8.46 8.25 2fmrA16 ARG 11 HA 0.04 0.15 0.59 -0.75 4.34 4.37 2fmrA16 ARG 11 HB2 0.04 0.09 0.10 -0.04 1.90 2.09 2fmrA16 ARG 11 HB3 0.03 -0.19 0.04 -0.04 1.80 1.65 2fmrA16 ARG 11 HG2 0.03 -0.00 0.03 -0.04 1.67 1.68 2fmrA16 ARG 11 HG3 0.04 0.05 -0.10 -0.04 1.67 1.62 2fmrA16 ARG 11 HD2 0.03 0.03 0.02 -0.04 3.22 3.26 2fmrA16 ARG 11 HD3 0.02 -0.00 0.00 -0.04 3.22 3.20 2fmrA16 GLU 12 H 0.03 0.19 0.16 -0.55 8.60 8.44 2fmrA16 GLU 12 HA 0.05 0.14 0.37 -0.75 4.29 4.10 2fmrA16 GLU 12 HB2 0.02 -0.04 0.15 -0.04 2.09 2.18 2fmrA16 GLU 12 HB3 0.02 0.04 -0.01 -0.04 1.99 2.00 2fmrA16 GLU 12 HG2 0.01 0.02 0.03 -0.04 2.34 2.37 2fmrA16 GLU 12 HG3 0.02 0.04 0.03 -0.04 2.34 2.39 2fmrA16 ASP 13 H 0.03 0.04 -0.16 -0.55 8.40 7.76 2fmrA16 ASP 13 HA 0.02 0.14 0.49 -0.75 4.63 4.53 2fmrA16 ASP 13 HB2 0.02 -0.02 0.08 -0.04 2.71 2.75 2fmrA16 ASP 13 HB3 0.02 0.02 -0.01 -0.04 2.70 2.68 2fmrA16 LEU 14 H 0.03 -0.03 -0.40 -0.55 8.37 7.42 2fmrA16 LEU 14 HA 0.02 0.17 0.72 -0.75 4.35 4.51 2fmrA16 LEU 14 HB2 0.03 -0.14 0.05 -0.04 1.64 1.53 2fmrA16 LEU 14 HB3 0.03 0.09 0.19 -0.04 1.64 1.91 2fmrA16 LEU 14 HG 0.02 -0.04 -0.05 -0.04 1.64 1.53 2fmrA16 LEU 14 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 2fmrA16 LEU 14 HD23 0.02 0.03 0.04 -0.04 0.89 0.94 2fmrA16 MET 15 H 0.04 0.10 -0.73 -0.55 8.47 7.34 2fmrA16 MET 15 HA 0.07 0.12 0.62 -0.75 4.52 4.58 2fmrA16 MET 15 HB2 0.08 0.07 0.09 -0.04 2.15 2.35 2fmrA16 MET 15 HB3 0.08 -0.03 0.03 -0.04 2.03 2.07 2fmrA16 MET 15 HG2 0.35 0.01 -0.02 -0.04 2.63 2.93 2fmrA16 MET 15 HG3 0.19 -0.04 -0.16 -0.04 2.56 2.52 2fmrA16 MET 15 HE3 -0.01 -0.02 -0.07 -0.04 2.10 1.97 2fmrA16 GLY 16 H 0.05 0.12 -0.14 -0.55 8.43 7.91 2fmrA16 GLY 16 HA2 0.03 -0.02 0.28 -0.51 4.01 3.79 2fmrA16 GLY 16 HA3 0.05 0.12 0.62 -0.51 4.01 4.29 2fmrA16 LEU 17 H 0.02 0.19 0.01 -0.55 8.37 8.04 2fmrA16 LEU 17 HA 0.02 0.21 0.78 -0.75 4.35 4.60 2fmrA16 LEU 17 HB2 0.02 0.01 0.09 -0.04 1.64 1.73 2fmrA16 LEU 17 HB3 0.01 -0.01 0.20 -0.04 1.64 1.81 2fmrA16 LEU 17 HG 0.02 0.08 -0.21 -0.04 1.64 1.49 2fmrA16 LEU 17 HD13 0.02 0.01 0.01 -0.04 0.93 0.92 2fmrA16 LEU 17 HD23 0.01 0.01 0.04 -0.04 0.89 0.91 2fmrA16 ALA 18 H 0.01 0.16 -0.06 -0.55 8.40 7.97 2fmrA16 ALA 18 HA 0.01 0.06 0.53 -0.75 4.34 4.19 2fmrA16 ALA 18 HB3 0.01 0.05 0.09 -0.04 1.41 1.51 2fmrA16 ILE 19 H 0.01 0.20 0.19 -0.55 8.25 8.11 2fmrA16 ILE 19 HA 0.00 0.12 0.63 -0.75 4.18 4.18 2fmrA16 ILE 19 HB 0.01 -0.01 0.22 -0.04 1.89 2.06 2fmrA16 ILE 19 HG12 0.01 0.21 0.11 -0.04 1.49 1.78 2fmrA16 ILE 19 HG13 0.01 -0.04 0.07 -0.04 1.21 1.21 2fmrA16 ILE 19 HG23 0.00 -0.01 0.08 -0.04 0.93 0.96 2fmrA16 ILE 19 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.70 2fmrA16 GLY 20 H -0.01 0.33 -0.54 -0.55 8.43 7.68 2fmrA16 GLY 20 HA2 -0.01 0.00 0.28 -0.51 4.01 3.77 2fmrA16 GLY 20 HA3 -0.00 0.17 0.84 -0.51 4.01 4.51 2fmrA16 THR 21 H -0.00 0.06 0.10 -0.55 8.28 7.88 2fmrA16 THR 21 HA 0.03 0.00 0.32 -0.75 4.39 3.99 2fmrA16 THR 21 HB 0.05 0.18 0.09 -0.04 4.32 4.60 2fmrA16 THR 21 HG23 0.06 -0.02 0.08 -0.04 1.22 1.30 2fmrA16 HIS 22 H 0.17 0.09 0.15 -0.55 8.41 8.27 2fmrA16 HIS 22 HA -0.00 0.06 0.58 -0.75 4.63 4.51 2fmrA16 HIS 22 HB2 0.00 0.01 0.16 -0.04 3.26 3.39 2fmrA16 HIS 22 HB3 -0.00 -0.01 -0.03 -0.04 3.20 3.12 2fmrA16 HIS 22 HD2 -0.01 -0.03 0.01 -0.04 6.97 6.89 2fmrA16 HIS 22 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.70 2fmrA16 GLY 23 H -0.00 0.12 0.05 -0.55 8.43 8.04 2fmrA16 GLY 23 HA2 0.05 0.09 0.41 -0.51 4.01 4.05 2fmrA16 GLY 23 HA3 0.02 0.12 0.40 -0.51 4.01 4.04 2fmrA16 ALA 24 H 0.04 0.21 0.05 -0.55 8.40 8.16 2fmrA16 ALA 24 HA -0.01 0.21 0.75 -0.75 4.34 4.55 2fmrA16 ALA 24 HB3 -0.00 0.02 0.16 -0.04 1.41 1.55 2fmrA16 ASN 25 H 0.01 0.29 -0.58 -0.55 8.53 7.70 2fmrA16 ASN 25 HA 0.02 0.12 0.31 -0.75 4.76 4.45 2fmrA16 ASN 25 HB2 0.02 -0.05 0.11 -0.04 2.88 2.92 2fmrA16 ASN 25 HB3 0.02 0.15 -0.03 -0.04 2.79 2.88 2fmrA16 ASN 25 HD21 0.03 -0.08 0.00 -0.04 7.03 6.94 2fmrA16 ASN 25 HD22 0.03 0.04 -0.00 -0.04 7.74 7.77 2fmrA16 ILE 26 H 0.02 0.11 -0.12 -0.55 8.25 7.72 2fmrA16 ILE 26 HA 0.04 0.16 0.44 -0.75 4.18 4.06 2fmrA16 ILE 26 HB 0.04 -0.05 0.03 -0.04 1.89 1.88 2fmrA16 ILE 26 HG12 0.14 0.08 0.02 -0.04 1.49 1.68 2fmrA16 ILE 26 HG13 0.05 -0.06 0.06 -0.04 1.21 1.21 2fmrA16 ILE 26 HG23 0.10 0.01 -0.06 -0.04 0.93 0.94 2fmrA16 ILE 26 HD13 0.09 0.01 0.02 -0.04 0.88 0.95 2fmrA16 GLN 27 H -0.01 -0.01 -0.30 -0.55 8.47 7.61 2fmrA16 GLN 27 HA -0.01 0.10 0.44 -0.75 4.36 4.14 2fmrA16 GLN 27 HB2 -0.03 0.03 0.09 -0.04 2.15 2.20 2fmrA16 GLN 27 HB3 -0.02 0.04 0.05 -0.04 2.02 2.05 2fmrA16 GLN 27 HG2 -0.00 -0.03 0.01 -0.04 2.40 2.34 2fmrA16 GLN 27 HG3 -0.01 -0.09 0.10 -0.04 2.39 2.34 2fmrA16 GLN 27 HE21 -0.00 0.01 -0.00 -0.04 6.97 6.94 2fmrA16 GLN 27 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.66 2fmrA16 GLN 28 H -0.09 0.93 -0.01 -0.55 8.47 8.76 2fmrA16 GLN 28 HA -0.22 -0.01 0.35 -0.75 4.36 3.73 2fmrA16 GLN 28 HB2 -0.37 0.16 0.08 -0.04 2.15 1.98 2fmrA16 GLN 28 HB3 -0.79 -0.03 -0.01 -0.04 2.02 1.15 2fmrA16 GLN 28 HG2 -0.12 -0.12 0.06 -0.04 2.40 2.18 2fmrA16 GLN 28 HG3 -0.10 -0.04 -0.27 -0.04 2.39 1.95 2fmrA16 GLN 28 HE21 -0.01 -0.11 -0.03 -0.04 6.97 6.77 2fmrA16 GLN 28 HE22 -0.02 0.02 -0.03 -0.04 7.69 7.61 2fmrA16 ALA 29 H -0.11 0.36 -0.34 -0.55 8.40 7.76 2fmrA16 ALA 29 HA 0.02 -0.02 0.38 -0.75 4.34 3.97 2fmrA16 ALA 29 HB3 0.09 0.06 0.06 -0.04 1.41 1.59 2fmrA16 ARG 30 H -0.01 0.29 -0.29 -0.55 8.46 7.89 2fmrA16 ARG 30 HA 0.04 0.04 0.46 -0.75 4.34 4.13 2fmrA16 ARG 30 HB2 0.01 0.05 0.20 -0.04 1.90 2.12 2fmrA16 ARG 30 HB3 0.01 -0.02 -0.04 -0.04 1.80 1.71 2fmrA16 ARG 30 HG2 0.04 0.07 -0.01 -0.04 1.67 1.73 2fmrA16 ARG 30 HG3 0.05 -0.04 -0.04 -0.04 1.67 1.60 2fmrA16 ARG 30 HD2 0.03 -0.06 -0.04 -0.04 3.22 3.11 2fmrA16 ARG 30 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.15 2fmrA16 LYS 31 H -0.05 0.62 -0.08 -0.55 8.42 8.36 2fmrA16 LYS 31 HA -0.01 -0.05 0.32 -0.75 4.32 3.82 2fmrA16 LYS 31 HB2 -0.09 0.05 0.14 -0.04 1.87 1.93 2fmrA16 LYS 31 HB3 -0.08 -0.02 -0.05 -0.04 1.79 1.61 2fmrA16 LYS 31 HG2 -0.03 -0.04 0.01 -0.04 1.46 1.36 2fmrA16 LYS 31 HG3 -0.02 -0.01 0.03 -0.04 1.46 1.42 2fmrA16 LYS 31 HD2 -0.03 -0.04 -0.08 -0.04 1.69 1.50 2fmrA16 LYS 31 HD3 -0.07 -0.02 -0.04 -0.04 1.68 1.52 2fmrA16 LYS 31 HE2 -0.01 -0.05 -0.03 -0.04 2.99 2.86 2fmrA16 LYS 31 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.90 2fmrA16 VAL 32 H -0.03 0.28 -0.57 -0.55 8.24 7.37 2fmrA16 VAL 32 HA 0.03 -0.02 0.35 -0.75 4.13 3.74 2fmrA16 VAL 32 HB 0.07 0.14 0.04 -0.04 2.12 2.33 2fmrA16 VAL 32 HG13 0.09 -0.01 -0.05 -0.04 0.97 0.97 2fmrA16 VAL 32 HG23 0.10 -0.01 0.01 -0.04 0.95 1.01 2fmrA16 PRO 33 HA 0.03 0.13 0.53 -0.51 4.44 4.63 2fmrA16 PRO 33 HB2 0.03 -0.04 0.05 -0.04 2.28 2.28 2fmrA16 PRO 33 HB3 0.03 0.07 0.13 -0.04 2.02 2.20 2fmrA16 PRO 33 HG2 0.04 -0.05 0.15 -0.04 2.03 2.12 2fmrA16 PRO 33 HG3 0.03 0.04 0.11 -0.04 2.03 2.17 2fmrA16 PRO 33 HD2 0.05 0.03 0.20 -0.04 3.68 3.92 2fmrA16 PRO 33 HD3 0.03 0.19 0.22 -0.04 3.65 4.05 2fmrA16 GLY 34 H 0.05 0.34 0.14 -0.55 8.43 8.41 2fmrA16 GLY 34 HA2 0.06 0.01 0.38 -0.51 4.01 3.95 2fmrA16 GLY 34 HA3 0.06 0.06 0.83 -0.51 4.01 4.46 2fmrA16 VAL 35 H 0.07 0.38 -0.15 -0.55 8.24 7.99 2fmrA16 VAL 35 HA 0.12 -0.03 0.57 -0.75 4.13 4.04 2fmrA16 VAL 35 HB 0.07 0.21 0.28 -0.04 2.12 2.64 2fmrA16 VAL 35 HG13 0.11 -0.00 -0.09 -0.04 0.97 0.95 2fmrA16 VAL 35 HG23 0.09 0.01 -0.05 -0.04 0.95 0.95 2fmrA16 THR 36 H 0.12 0.01 0.71 -0.55 8.28 8.58 2fmrA16 THR 36 HA 0.07 -0.01 0.47 -0.75 4.39 4.17 2fmrA16 THR 36 HB 0.09 0.13 0.22 -0.04 4.32 4.71 2fmrA16 THR 36 HG23 0.09 -0.03 0.25 -0.04 1.22 1.48 2fmrA16 ALA 37 H 0.17 0.55 0.14 -0.55 8.40 8.71 2fmrA16 ALA 37 HA 0.04 0.14 0.45 -0.75 4.34 4.22 2fmrA16 ALA 37 HB3 -0.01 -0.01 -0.10 -0.04 1.41 1.25 2fmrA16 ILE 38 H -0.05 0.26 0.18 -0.55 8.25 8.10 2fmrA16 ILE 38 HA 0.05 -0.01 0.88 -0.75 4.18 4.34 2fmrA16 ILE 38 HB 0.09 0.04 -0.12 -0.04 1.89 1.86 2fmrA16 ILE 38 HG12 0.10 0.01 -0.08 -0.04 1.49 1.49 2fmrA16 ILE 38 HG13 0.18 0.13 0.29 -0.04 1.21 1.76 2fmrA16 ILE 38 HG23 0.02 -0.01 -0.01 -0.04 0.93 0.90 2fmrA16 ILE 38 HD13 0.21 -0.02 -0.01 -0.04 0.88 1.02 2fmrA16 ASP 39 H -0.01 0.71 0.29 -0.55 8.40 8.86 2fmrA16 ASP 39 HA -0.14 0.18 0.90 -0.75 4.63 4.82 2fmrA16 ASP 39 HB2 -0.44 -0.03 -0.16 -0.04 2.71 2.04 2fmrA16 ASP 39 HB3 -0.15 -0.03 -0.06 -0.04 2.70 2.41 2fmrA16 LEU 40 H -0.13 0.26 0.22 -0.55 8.37 8.17 2fmrA16 LEU 40 HA -0.28 0.07 0.79 -0.75 4.35 4.18 2fmrA16 LEU 40 HB2 -0.39 0.09 -0.19 -0.04 1.64 1.11 2fmrA16 LEU 40 HB3 -0.21 -0.04 -0.02 -0.04 1.64 1.34 2fmrA16 LEU 40 HG -0.33 -0.04 0.01 -0.04 1.64 1.23 2fmrA16 LEU 40 HD13 -1.41 -0.00 0.12 -0.04 0.93 -0.40 2fmrA16 LEU 40 HD23 -0.23 -0.00 -0.09 -0.04 0.89 0.53 2fmrA16 ASP 41 H -0.14 0.67 0.22 -0.55 8.40 8.61 2fmrA16 ASP 41 HA -0.04 0.16 1.02 -0.75 4.63 5.02 2fmrA16 ASP 41 HB2 0.11 0.09 0.00 -0.04 2.71 2.87 2fmrA16 ASP 41 HB3 0.03 -0.21 0.01 -0.04 2.70 2.49 2fmrA16 GLU 42 H -0.05 0.22 0.14 -0.55 8.60 8.36 2fmrA16 GLU 42 HA -0.05 0.19 0.60 -0.75 4.29 4.28 2fmrA16 GLU 42 HB2 -0.04 -0.03 0.12 -0.04 2.09 2.10 2fmrA16 GLU 42 HB3 -0.03 0.07 0.02 -0.04 1.99 2.00 2fmrA16 GLU 42 HG2 -0.05 0.05 0.00 -0.04 2.34 2.30 2fmrA16 GLU 42 HG3 -0.08 -0.06 -0.12 -0.04 2.34 2.05 2fmrA16 ASP 43 H -0.02 -0.02 0.02 -0.55 8.40 7.83 2fmrA16 ASP 43 HA -0.01 0.19 0.53 -0.75 4.63 4.58 2fmrA16 ASP 43 HB2 -0.01 0.01 0.10 -0.04 2.71 2.77 2fmrA16 ASP 43 HB3 -0.01 -0.10 0.12 -0.04 2.70 2.67 2fmrA16 THR 44 H 0.00 -0.03 -0.06 -0.55 8.28 7.65 2fmrA16 THR 44 HA 0.01 0.14 0.39 -0.75 4.39 4.18 2fmrA16 THR 44 HB 0.05 -0.07 -0.10 -0.04 4.32 4.15 2fmrA16 THR 44 HG23 0.04 0.02 -0.08 -0.04 1.22 1.16 2fmrA16 CYS 45 H -0.01 -0.14 -0.69 -0.55 8.50 7.12 2fmrA16 CYS 45 HA -0.03 0.18 0.36 -0.75 4.58 4.33 2fmrA16 CYS 45 HB2 -0.00 0.07 -0.38 -0.04 2.97 2.61 2fmrA16 CYS 45 HB3 0.00 0.10 0.39 -0.04 2.97 3.43 2fmrA16 THR 46 H -0.05 0.36 0.25 -0.55 8.28 8.29 2fmrA16 THR 46 HA -0.06 0.11 0.58 -0.75 4.39 4.27 2fmrA16 THR 46 HB -0.10 -0.07 -0.23 -0.04 4.32 3.89 2fmrA16 THR 46 HG23 -0.17 0.02 -0.17 -0.04 1.22 0.86 2fmrA16 PHE 47 H -0.22 0.21 -0.01 -0.55 8.34 7.76 2fmrA16 PHE 47 HA -0.20 0.10 1.05 -0.75 4.62 4.82 2fmrA16 PHE 47 HB2 -0.63 0.20 0.14 -0.04 3.15 2.82 2fmrA16 PHE 47 HB3 -1.07 -0.03 0.02 -0.04 3.06 1.94 2fmrA16 PHE 47 HD2 -0.16 -0.02 -0.06 -0.04 7.28 6.99 2fmrA16 PHE 47 HE2 -0.03 -0.01 -0.02 -0.04 7.38 7.28 2fmrA16 PHE 47 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.23 2fmrA16 HIS 48 H -0.01 0.45 0.17 -0.55 8.41 8.47 2fmrA16 HIS 48 HA 0.19 0.33 1.09 -0.75 4.63 5.49 2fmrA16 HIS 48 HB2 -0.02 -0.12 -0.21 -0.04 3.26 2.88 2fmrA16 HIS 48 HB3 0.23 0.04 -0.16 -0.04 3.20 3.27 2fmrA16 HIS 48 HD2 -0.06 -0.09 -0.43 -0.04 6.97 6.35 2fmrA16 HIS 48 HE1 0.11 0.02 -0.16 -0.04 7.75 7.68 2fmrA16 ILE 49 H 0.38 0.64 0.31 -0.55 8.25 9.04 2fmrA16 ILE 49 HA 0.28 0.14 1.03 -0.75 4.18 4.88 2fmrA16 ILE 49 HB 0.30 -0.12 0.11 -0.04 1.89 2.14 2fmrA16 ILE 49 HG12 0.41 0.01 -0.25 -0.04 1.49 1.61 2fmrA16 ILE 49 HG13 0.41 0.03 -0.16 -0.04 1.21 1.45 2fmrA16 ILE 49 HG23 0.21 0.03 -0.06 -0.04 0.93 1.07 2fmrA16 ILE 49 HD13 0.29 0.08 -0.28 -0.04 0.88 0.93 2fmrA16 TYR 50 H 0.32 0.55 0.28 -0.55 8.29 8.89 2fmrA16 TYR 50 HA 0.20 0.19 1.04 -0.75 4.56 5.24 2fmrA16 TYR 50 HB2 0.08 0.08 -0.13 -0.04 3.06 3.04 2fmrA16 TYR 50 HB3 0.08 -0.03 -0.02 -0.04 2.98 2.96 2fmrA16 TYR 50 HD2 0.08 -0.04 -0.62 -0.04 7.15 6.52 2fmrA16 TYR 50 HE2 -0.07 -0.01 -0.19 -0.04 6.85 6.54 2fmrA16 GLY 51 H 0.20 0.55 0.23 -0.55 8.43 8.86 2fmrA16 GLY 51 HA2 0.14 0.07 1.01 -0.51 4.01 4.72 2fmrA16 GLY 51 HA3 0.14 -0.05 0.22 -0.51 4.01 3.81 2fmrA16 GLU 52 H 0.11 0.65 0.37 -0.55 8.60 9.17 2fmrA16 GLU 52 HA 0.10 -0.25 0.58 -0.75 4.29 3.96 2fmrA16 GLU 52 HB2 0.07 0.18 0.30 -0.04 2.09 2.60 2fmrA16 GLU 52 HB3 0.07 -0.00 0.05 -0.04 1.99 2.06 2fmrA16 GLU 52 HG2 0.03 -0.15 0.16 -0.04 2.34 2.35 2fmrA16 GLU 52 HG3 0.04 0.16 0.02 -0.04 2.34 2.52 2fmrA16 ASP 53 H 0.11 0.06 -0.18 -0.55 8.40 7.84 2fmrA16 ASP 53 HA 0.14 0.22 0.87 -0.75 4.63 5.10 2fmrA16 ASP 53 HB2 0.07 0.07 0.18 -0.04 2.71 2.98 2fmrA16 ASP 53 HB3 0.05 -0.24 0.02 -0.04 2.70 2.48 2fmrA16 GLN 54 H 0.04 0.24 0.17 -0.55 8.47 8.38 2fmrA16 GLN 54 HA -0.27 0.14 0.42 -0.75 4.36 3.89 2fmrA16 GLN 54 HB2 -0.32 0.06 0.15 -0.04 2.15 2.00 2fmrA16 GLN 54 HB3 -0.17 0.02 0.04 -0.04 2.02 1.86 2fmrA16 GLN 54 HG2 -0.32 0.00 -0.02 -0.04 2.40 2.01 2fmrA16 GLN 54 HG3 -0.86 0.02 0.04 -0.04 2.39 1.55 2fmrA16 GLN 54 HE21 -0.13 0.03 0.01 -0.04 6.97 6.84 2fmrA16 GLN 54 HE22 -0.16 -0.03 -0.00 -0.04 7.69 7.45 2fmrA16 ASP 55 H -0.03 0.09 -0.05 -0.55 8.40 7.87 2fmrA16 ASP 55 HA -0.05 0.13 0.40 -0.75 4.63 4.35 2fmrA16 ASP 55 HB2 -0.01 -0.03 0.11 -0.04 2.71 2.74 2fmrA16 ASP 55 HB3 0.00 0.08 -0.06 -0.04 2.70 2.68 2fmrA16 ALA 56 H 0.02 -0.04 -0.53 -0.55 8.40 7.31 2fmrA16 ALA 56 HA 0.05 0.16 0.46 -0.75 4.34 4.26 2fmrA16 ALA 56 HB3 0.06 0.01 -0.02 -0.04 1.41 1.42 2fmrA16 VAL 57 H 0.05 0.58 -0.04 -0.55 8.24 8.28 2fmrA16 VAL 57 HA 0.10 0.05 0.24 -0.75 4.13 3.77 2fmrA16 VAL 57 HB 0.10 0.08 0.05 -0.04 2.12 2.31 2fmrA16 VAL 57 HG13 -0.05 0.02 -0.04 -0.04 0.97 0.85 2fmrA16 VAL 57 HG23 0.14 -0.02 -0.19 -0.04 0.95 0.83 2fmrA16 LYS 58 H -0.03 0.45 -0.36 -0.55 8.42 7.92 2fmrA16 LYS 58 HA -0.06 0.01 0.35 -0.75 4.32 3.86 2fmrA16 LYS 58 HB2 -0.07 0.07 0.09 -0.04 1.87 1.93 2fmrA16 LYS 58 HB3 -0.08 -0.03 -0.04 -0.04 1.79 1.60 2fmrA16 LYS 58 HG2 -0.12 -0.01 0.07 -0.04 1.46 1.36 2fmrA16 LYS 58 HG3 -0.12 -0.06 -0.02 -0.04 1.46 1.22 2fmrA16 LYS 58 HD2 -0.10 -0.02 0.02 -0.04 1.69 1.55 2fmrA16 LYS 58 HD3 -0.12 -0.02 -0.02 -0.04 1.68 1.49 2fmrA16 LYS 58 HE2 -0.10 -0.00 -0.02 -0.04 2.99 2.82 2fmrA16 LYS 58 HE3 -0.10 0.00 -0.02 -0.04 2.99 2.84 2fmrA16 LYS 59 H -0.00 0.33 -0.36 -0.55 8.42 7.83 2fmrA16 LYS 59 HA -0.11 -0.01 0.40 -0.75 4.32 3.85 2fmrA16 LYS 59 HB2 0.04 0.24 0.31 -0.04 1.87 2.42 2fmrA16 LYS 59 HB3 0.16 0.00 -0.01 -0.04 1.79 1.91 2fmrA16 LYS 59 HG2 -0.09 -0.05 0.06 -0.04 1.46 1.33 2fmrA16 LYS 59 HG3 -0.03 -0.01 0.07 -0.04 1.46 1.45 2fmrA16 LYS 59 HD2 0.10 0.02 0.02 -0.04 1.69 1.79 2fmrA16 LYS 59 HD3 0.08 -0.03 -0.00 -0.04 1.68 1.69 2fmrA16 LYS 59 HE2 0.01 -0.03 0.00 -0.04 2.99 2.92 2fmrA16 LYS 59 HE3 0.00 0.04 0.01 -0.04 2.99 3.01 2fmrA16 ALA 60 H 0.11 0.66 -0.13 -0.55 8.40 8.49 2fmrA16 ALA 60 HA 0.39 0.01 0.42 -0.75 4.34 4.41 2fmrA16 ALA 60 HB3 0.14 0.08 0.04 -0.04 1.41 1.63 2fmrA16 ARG 61 H 0.04 0.56 -0.27 -0.55 8.46 8.24 2fmrA16 ARG 61 HA 0.01 0.01 0.33 -0.75 4.34 3.93 2fmrA16 ARG 61 HB2 -0.03 0.01 0.06 -0.04 1.90 1.89 2fmrA16 ARG 61 HB3 -0.15 0.17 0.16 -0.04 1.80 1.94 2fmrA16 ARG 61 HG2 -0.82 -0.01 -0.22 -0.04 1.67 0.57 2fmrA16 ARG 61 HG3 -0.67 -0.05 -0.09 -0.04 1.67 0.81 2fmrA16 ARG 61 HD2 -0.34 -0.02 -0.08 -0.04 3.22 2.74 2fmrA16 ARG 61 HD3 -0.18 -0.03 -0.04 -0.04 3.22 2.94 2fmrA16 SER 62 H -0.13 0.54 -0.15 -0.55 8.46 8.16 2fmrA16 SER 62 HA -0.20 -0.01 0.40 -0.75 4.49 3.92 2fmrA16 SER 62 HB2 -0.20 0.09 0.14 -0.04 3.95 3.95 2fmrA16 SER 62 HB3 -0.34 0.07 0.01 -0.04 3.93 3.63 2fmrA16 PHE 63 H -0.03 0.41 -0.32 -0.55 8.34 7.85 2fmrA16 PHE 63 HA -0.03 -0.03 0.35 -0.75 4.62 4.16 2fmrA16 PHE 63 HB2 -0.01 0.18 0.18 -0.04 3.15 3.46 2fmrA16 PHE 63 HB3 -0.00 -0.02 -0.01 -0.04 3.06 2.98 2fmrA16 PHE 63 HD2 -0.00 -0.00 -0.12 -0.04 7.28 7.11 2fmrA16 PHE 63 HE2 -0.00 -0.04 -0.08 -0.04 7.38 7.21 2fmrA16 PHE 63 HZ -0.00 -0.04 -0.05 -0.04 7.32 7.18 2fmrA16 LEU 64 H 0.08 0.35 -0.38 -0.55 8.37 7.87 2fmrA16 LEU 64 HA 0.03 0.05 0.63 -0.75 4.35 4.30 2fmrA16 LEU 64 HB2 0.21 0.06 0.04 -0.04 1.64 1.91 2fmrA16 LEU 64 HB3 -0.13 -0.03 0.03 -0.04 1.64 1.47 2fmrA16 LEU 64 HG 0.10 -0.01 -0.09 -0.04 1.64 1.60 2fmrA16 LEU 64 HD13 0.19 0.00 -0.12 -0.04 0.93 0.96 2fmrA16 LEU 64 HD23 -0.07 -0.03 -0.12 -0.04 0.89 0.63 2fmrA16 GLU 65 H -0.09 0.34 -0.18 -0.55 8.60 8.12 2fmrA16 GLU 65 HA -0.06 -0.00 0.16 -0.75 4.29 3.63 2fmrA16 GLU 65 HB2 -0.16 0.14 0.20 -0.04 2.09 2.23 2fmrA16 GLU 65 HB3 -0.12 -0.08 0.07 -0.04 1.99 1.82 2fmrA16 GLU 65 HG2 -0.50 -0.01 -0.05 -0.04 2.34 1.73 2fmrA16 GLU 65 HG3 -0.41 -0.03 -0.24 -0.04 2.34 1.61