============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 1 0.900 67.471 20.100 9.009 -99.200 -91.000 TYR 52 0.840 69.364 15.013 -4.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pm3B1 HIS 0 HA 0.00 -0.04 0.20 -0.75 4.63 4.04 1pm3B1 HIS 0 HB2 0.00 -0.02 0.06 -0.04 3.26 3.27 1pm3B1 HIS 0 HB3 0.01 0.02 -0.05 -0.04 3.20 3.14 1pm3B1 HIS 0 HD2 0.00 0.01 0.01 -0.04 6.97 6.95 1pm3B1 HIS 0 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71 1pm3B1 MET 1 H 0.10 0.16 0.05 -0.55 8.47 8.23 1pm3B1 MET 1 HA 0.06 0.17 0.89 -0.75 4.52 4.89 1pm3B1 MET 1 HB2 0.04 -0.01 0.00 -0.04 2.15 2.14 1pm3B1 MET 1 HB3 0.05 -0.05 0.09 -0.04 2.03 2.07 1pm3B1 MET 1 HG2 0.04 0.06 -0.42 -0.04 2.63 2.26 1pm3B1 MET 1 HG3 0.03 -0.01 -0.01 -0.04 2.56 2.53 1pm3B1 MET 1 HE3 0.09 -0.03 -0.09 -0.04 2.10 2.03 1pm3B1 ARG 2 H 0.03 0.13 0.09 -0.55 8.46 8.16 1pm3B1 ARG 2 HA 0.02 0.10 0.53 -0.75 4.34 4.23 1pm3B1 ARG 2 HB2 0.02 0.08 0.05 -0.04 1.90 2.00 1pm3B1 ARG 2 HB3 0.02 -0.05 0.09 -0.04 1.80 1.81 1pm3B1 ARG 2 HG2 0.01 -0.22 -0.17 -0.04 1.67 1.25 1pm3B1 ARG 2 HG3 0.01 0.02 0.03 -0.04 1.67 1.68 1pm3B1 ARG 2 HD2 0.01 0.00 -0.02 -0.04 3.22 3.17 1pm3B1 ARG 2 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.16 1pm3B1 ILE 3 H 0.01 0.09 0.11 -0.55 8.25 7.91 1pm3B1 ILE 3 HA 0.02 0.24 0.21 -0.75 4.18 3.90 1pm3B1 ILE 3 HB -0.00 -0.09 0.15 -0.04 1.89 1.90 1pm3B1 ILE 3 HG12 -0.00 0.07 -0.10 -0.04 1.49 1.42 1pm3B1 ILE 3 HG13 -0.01 0.07 -0.00 -0.04 1.21 1.23 1pm3B1 ILE 3 HG23 0.01 0.02 -0.26 -0.04 0.93 0.66 1pm3B1 ILE 3 HD13 -0.04 -0.01 -0.08 -0.04 0.88 0.71 1pm3B1 VAL 4 H 0.01 0.10 0.03 -0.55 8.24 7.83 1pm3B1 VAL 4 HA 0.01 0.06 0.27 -0.75 4.13 3.72 1pm3B1 VAL 4 HB 0.01 -0.06 0.04 -0.04 2.12 2.07 1pm3B1 VAL 4 HG13 0.01 0.03 -0.09 -0.04 0.97 0.88 1pm3B1 VAL 4 HG23 0.00 0.00 0.06 -0.04 0.95 0.97 1pm3B1 GLU 5 H 0.01 -0.06 -0.55 -0.55 8.60 7.45 1pm3B1 GLU 5 HA 0.01 0.09 0.42 -0.75 4.29 4.06 1pm3B1 GLU 5 HB2 0.01 -0.04 0.01 -0.04 2.09 2.03 1pm3B1 GLU 5 HB3 0.01 -0.07 0.00 -0.04 1.99 1.89 1pm3B1 GLU 5 HG2 0.01 0.07 -0.24 -0.04 2.34 2.13 1pm3B1 GLU 5 HG3 0.01 0.01 -0.03 -0.04 2.34 2.28 1pm3B1 GLU 6 H 0.02 0.24 -0.12 -0.55 8.60 8.18 1pm3B1 GLU 6 HA 0.01 0.16 0.82 -0.75 4.29 4.53 1pm3B1 GLU 6 HB2 0.02 0.01 0.14 -0.04 2.09 2.22 1pm3B1 GLU 6 HB3 0.01 -0.05 0.02 -0.04 1.99 1.93 1pm3B1 GLU 6 HG2 0.02 -0.17 0.14 -0.04 2.34 2.29 1pm3B1 GLU 6 HG3 0.02 0.27 0.13 -0.04 2.34 2.72 1pm3B1 MET 7 H 0.02 0.20 -0.25 -0.55 8.47 7.89 1pm3B1 MET 7 HA 0.03 -0.02 0.24 -0.75 4.52 4.02 1pm3B1 MET 7 HB2 0.04 0.36 0.14 -0.04 2.15 2.66 1pm3B1 MET 7 HB3 0.04 0.07 -0.24 -0.04 2.03 1.85 1pm3B1 MET 7 HG2 0.06 -0.09 -0.17 -0.04 2.63 2.39 1pm3B1 MET 7 HG3 0.07 -0.03 0.06 -0.04 2.56 2.61 1pm3B1 MET 7 HE3 0.07 -0.03 -0.15 -0.04 2.10 1.96 1pm3B1 VAL 8 H 0.02 0.36 -0.03 -0.55 8.24 8.05 1pm3B1 VAL 8 HA 0.02 0.12 0.91 -0.75 4.13 4.43 1pm3B1 VAL 8 HB 0.01 0.21 0.23 -0.04 2.12 2.53 1pm3B1 VAL 8 HG13 0.01 -0.00 -0.19 -0.04 0.97 0.75 1pm3B1 VAL 8 HG23 0.02 -0.04 -0.26 -0.04 0.95 0.62 1pm3B1 GLY 9 H 0.01 0.34 0.19 -0.55 8.43 8.43 1pm3B1 GLY 9 HA2 0.01 -0.01 0.33 -0.51 4.01 3.83 1pm3B1 GLY 9 HA3 0.01 0.19 0.86 -0.51 4.01 4.56 1pm3B1 LYS 10 H 0.01 0.11 -0.43 -0.55 8.42 7.56 1pm3B1 LYS 10 HA 0.01 0.08 0.39 -0.75 4.32 4.04 1pm3B1 LYS 10 HB2 0.01 0.01 -0.06 -0.04 1.87 1.79 1pm3B1 LYS 10 HB3 0.01 0.04 -0.08 -0.04 1.79 1.71 1pm3B1 LYS 10 HG2 0.01 0.04 -0.09 -0.04 1.46 1.38 1pm3B1 LYS 10 HG3 0.01 -0.09 -0.22 -0.04 1.46 1.13 1pm3B1 LYS 10 HD2 0.02 -0.02 -0.23 -0.04 1.69 1.42 1pm3B1 LYS 10 HD3 0.01 0.12 -0.20 -0.04 1.68 1.57 1pm3B1 LYS 10 HE2 0.01 -0.05 -0.11 -0.04 2.99 2.80 1pm3B1 LYS 10 HE3 0.01 -0.12 -0.23 -0.04 2.99 2.61 1pm3B1 GLU 11 H 0.00 0.16 0.26 -0.55 8.60 8.47 1pm3B1 GLU 11 HA 0.00 0.14 0.73 -0.75 4.29 4.41 1pm3B1 GLU 11 HB2 -0.00 -0.05 0.10 -0.04 2.09 2.09 1pm3B1 GLU 11 HB3 -0.00 0.01 -0.00 -0.04 1.99 1.95 1pm3B1 GLU 11 HG2 0.00 0.02 -0.03 -0.04 2.34 2.29 1pm3B1 GLU 11 HG3 0.00 0.03 0.08 -0.04 2.34 2.41 1pm3B1 VAL 12 H -0.00 0.64 0.39 -0.55 8.24 8.72 1pm3B1 VAL 12 HA -0.01 0.23 1.12 -0.75 4.13 4.71 1pm3B1 VAL 12 HB -0.01 0.02 -0.06 -0.04 2.12 2.03 1pm3B1 VAL 12 HG13 -0.00 0.07 0.03 -0.04 0.97 1.02 1pm3B1 VAL 12 HG23 -0.03 -0.01 -0.16 -0.04 0.95 0.72 1pm3B1 LEU 13 H -0.02 1.19 0.46 -0.55 8.37 9.46 1pm3B1 LEU 13 HA -0.01 0.35 1.28 -0.75 4.35 5.22 1pm3B1 LEU 13 HB2 -0.01 0.02 -0.02 -0.04 1.64 1.58 1pm3B1 LEU 13 HB3 -0.01 -0.14 -0.18 -0.04 1.64 1.27 1pm3B1 LEU 13 HG -0.01 -0.03 -0.29 -0.04 1.64 1.27 1pm3B1 LEU 13 HD13 -0.01 -0.00 -0.19 -0.04 0.93 0.69 1pm3B1 LEU 13 HD23 -0.01 0.01 -0.42 -0.04 0.89 0.43 1pm3B1 ASP 14 H -0.01 0.73 0.30 -0.55 8.40 8.87 1pm3B1 ASP 14 HA -0.02 0.06 0.27 -0.75 4.63 4.19 1pm3B1 ASP 14 HB2 -0.01 0.25 0.17 -0.04 2.71 3.09 1pm3B1 ASP 14 HB3 -0.01 -0.18 -0.15 -0.04 2.70 2.31 1pm3B1 SER 15 H -0.01 0.04 0.17 -0.55 8.46 8.11 1pm3B1 SER 15 HA -0.02 0.35 0.78 -0.75 4.49 4.85 1pm3B1 SER 15 HB2 -0.01 0.09 -0.13 -0.04 3.95 3.85 1pm3B1 SER 15 HB3 -0.01 -0.12 0.07 -0.04 3.93 3.83 1pm3B1 SER 16 H -0.01 -0.06 0.08 -0.55 8.46 7.92 1pm3B1 SER 16 HA -0.01 0.21 0.47 -0.75 4.49 4.41 1pm3B1 SER 16 HB2 -0.01 -0.07 0.11 -0.04 3.95 3.95 1pm3B1 SER 16 HB3 -0.01 0.08 0.15 -0.04 3.93 4.11 1pm3B1 ALA 17 H -0.01 0.42 -0.98 -0.55 8.40 7.28 1pm3B1 ALA 17 HA -0.01 0.05 0.07 -0.75 4.34 3.70 1pm3B1 ALA 17 HB3 -0.01 0.03 -0.05 -0.04 1.41 1.35 1pm3B1 LYS 18 H -0.01 -0.15 -0.38 -0.55 8.42 7.32 1pm3B1 LYS 18 HA -0.00 0.27 0.95 -0.75 4.32 4.78 1pm3B1 LYS 18 HB2 -0.01 -0.18 -0.02 -0.04 1.87 1.62 1pm3B1 LYS 18 HB3 -0.00 0.07 -0.03 -0.04 1.79 1.78 1pm3B1 LYS 18 HG2 -0.00 0.36 -0.24 -0.04 1.46 1.53 1pm3B1 LYS 18 HG3 -0.00 -0.10 -0.04 -0.04 1.46 1.27 1pm3B1 LYS 18 HD2 -0.00 0.00 0.04 -0.04 1.69 1.69 1pm3B1 LYS 18 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.65 1pm3B1 LYS 18 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1pm3B1 LYS 18 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.92 1pm3B1 VAL 19 H -0.00 0.21 0.11 -0.55 8.24 8.00 1pm3B1 VAL 19 HA -0.01 0.23 0.86 -0.75 4.13 4.45 1pm3B1 VAL 19 HB -0.00 0.02 0.18 -0.04 2.12 2.27 1pm3B1 VAL 19 HG13 -0.00 0.02 -0.16 -0.04 0.97 0.79 1pm3B1 VAL 19 HG23 -0.00 0.01 -0.08 -0.04 0.95 0.83 1pm3B1 ILE 20 H -0.01 0.48 0.35 -0.55 8.25 8.52 1pm3B1 ILE 20 HA -0.00 0.05 0.43 -0.75 4.18 3.91 1pm3B1 ILE 20 HB -0.00 0.03 -0.02 -0.04 1.89 1.85 1pm3B1 ILE 20 HG12 -0.01 -0.08 -0.05 -0.04 1.49 1.32 1pm3B1 ILE 20 HG13 -0.01 0.18 0.13 -0.04 1.21 1.47 1pm3B1 ILE 20 HG23 -0.00 -0.01 -0.03 -0.04 0.93 0.85 1pm3B1 ILE 20 HD13 -0.01 -0.03 -0.19 -0.04 0.88 0.61 1pm3B1 GLY 21 H -0.00 0.21 0.08 -0.55 8.43 8.17 1pm3B1 GLY 21 HA2 0.00 -0.00 0.14 -0.51 4.01 3.64 1pm3B1 GLY 21 HA3 0.00 0.25 0.47 -0.51 4.01 4.22 1pm3B1 LYS 22 H 0.00 0.29 0.19 -0.55 8.42 8.35 1pm3B1 LYS 22 HA 0.00 0.22 1.01 -0.75 4.32 4.80 1pm3B1 LYS 22 HB2 0.00 -0.03 0.06 -0.04 1.87 1.86 1pm3B1 LYS 22 HB3 0.01 0.22 -0.09 -0.04 1.79 1.88 1pm3B1 LYS 22 HG2 0.00 0.02 -0.11 -0.04 1.46 1.33 1pm3B1 LYS 22 HG3 0.00 -0.15 -0.13 -0.04 1.46 1.13 1pm3B1 LYS 22 HD2 0.00 -0.06 -0.01 -0.04 1.69 1.58 1pm3B1 LYS 22 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1pm3B1 LYS 22 HE2 0.00 -0.07 0.02 -0.04 2.99 2.90 1pm3B1 LYS 22 HE3 0.00 0.37 0.08 -0.04 2.99 3.40 1pm3B1 VAL 23 H 0.01 0.63 0.10 -0.55 8.24 8.42 1pm3B1 VAL 23 HA 0.02 0.06 0.50 -0.75 4.13 3.96 1pm3B1 VAL 23 HB 0.02 -0.10 0.32 -0.04 2.12 2.32 1pm3B1 VAL 23 HG13 0.03 0.00 -0.09 -0.04 0.97 0.88 1pm3B1 VAL 23 HG23 0.02 0.03 -0.01 -0.04 0.95 0.95 1pm3B1 LYS 24 H 0.01 0.74 0.59 -0.55 8.42 9.20 1pm3B1 LYS 24 HA 0.01 0.09 0.66 -0.75 4.32 4.32 1pm3B1 LYS 24 HB2 0.01 -0.02 0.10 -0.04 1.87 1.91 1pm3B1 LYS 24 HB3 0.01 0.11 0.10 -0.04 1.79 1.96 1pm3B1 LYS 24 HG2 0.01 -0.03 -0.35 -0.04 1.46 1.05 1pm3B1 LYS 24 HG3 0.01 -0.02 0.07 -0.04 1.46 1.47 1pm3B1 LYS 24 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.57 1pm3B1 LYS 24 HD3 0.01 0.01 -0.02 -0.04 1.68 1.63 1pm3B1 LYS 24 HE2 0.01 -0.06 -0.15 -0.04 2.99 2.74 1pm3B1 LYS 24 HE3 0.01 0.02 -0.11 -0.04 2.99 2.87 1pm3B1 ASP 25 H 0.02 0.32 0.24 -0.55 8.40 8.43 1pm3B1 ASP 25 HA 0.01 0.10 0.44 -0.75 4.63 4.43 1pm3B1 ASP 25 HB2 0.01 0.15 -0.38 -0.04 2.71 2.44 1pm3B1 ASP 25 HB3 0.01 -0.07 -0.13 -0.04 2.70 2.47 1pm3B1 VAL 26 H 0.01 0.33 0.18 -0.55 8.24 8.21 1pm3B1 VAL 26 HA 0.03 0.17 0.93 -0.75 4.13 4.51 1pm3B1 VAL 26 HB 0.01 -0.07 -0.02 -0.04 2.12 2.00 1pm3B1 VAL 26 HG13 -0.01 0.06 -0.14 -0.04 0.97 0.84 1pm3B1 VAL 26 HG23 0.05 -0.01 -0.23 -0.04 0.95 0.73 1pm3B1 GLU 27 H 0.01 0.40 0.22 -0.55 8.60 8.69 1pm3B1 GLU 27 HA -0.01 0.19 0.90 -0.75 4.29 4.61 1pm3B1 GLU 27 HB2 0.01 -0.13 0.06 -0.04 2.09 1.99 1pm3B1 GLU 27 HB3 -0.00 0.06 0.05 -0.04 1.99 2.05 1pm3B1 GLU 27 HG2 0.00 0.07 -0.11 -0.04 2.34 2.26 1pm3B1 GLU 27 HG3 0.01 -0.04 -0.21 -0.04 2.34 2.06 1pm3B1 VAL 28 H -0.02 0.27 0.23 -0.55 8.24 8.17 1pm3B1 VAL 28 HA -0.05 0.09 1.13 -0.75 4.13 4.54 1pm3B1 VAL 28 HB -0.03 -0.03 -0.06 -0.04 2.12 1.96 1pm3B1 VAL 28 HG13 -0.05 0.00 -0.42 -0.04 0.97 0.47 1pm3B1 VAL 28 HG23 -0.05 0.02 -0.28 -0.04 0.95 0.60 1pm3B1 ASP 29 H -0.03 0.89 0.26 -0.55 8.40 8.98 1pm3B1 ASP 29 HA -0.01 0.15 0.76 -0.75 4.63 4.77 1pm3B1 ASP 29 HB2 -0.01 0.10 0.09 -0.04 2.71 2.85 1pm3B1 ASP 29 HB3 -0.02 -0.05 0.25 -0.04 2.70 2.85 1pm3B1 ILE 30 H -0.01 0.34 0.07 -0.55 8.25 8.10 1pm3B1 ILE 30 HA -0.02 0.07 0.23 -0.75 4.18 3.72 1pm3B1 ILE 30 HB -0.01 -0.01 0.07 -0.04 1.89 1.90 1pm3B1 ILE 30 HG12 -0.01 0.01 0.01 -0.04 1.49 1.45 1pm3B1 ILE 30 HG13 -0.01 0.08 0.08 -0.04 1.21 1.32 1pm3B1 ILE 30 HG23 -0.01 0.02 0.04 -0.04 0.93 0.94 1pm3B1 ILE 30 HD13 -0.01 0.01 0.04 -0.04 0.88 0.88 1pm3B1 GLU 31 H -0.01 -0.10 -0.76 -0.55 8.60 7.18 1pm3B1 GLU 31 HA -0.01 0.22 0.76 -0.75 4.29 4.51 1pm3B1 GLU 31 HB2 -0.01 -0.11 0.10 -0.04 2.09 2.04 1pm3B1 GLU 31 HB3 -0.00 0.07 -0.00 -0.04 1.99 2.01 1pm3B1 GLU 31 HG2 -0.01 0.05 -0.11 -0.04 2.34 2.23 1pm3B1 GLU 31 HG3 -0.01 -0.07 -0.03 -0.04 2.34 2.20 1pm3B1 SER 32 H -0.01 0.00 0.08 -0.55 8.46 7.99 1pm3B1 SER 32 HA -0.01 0.13 0.43 -0.75 4.49 4.29 1pm3B1 SER 32 HB2 -0.01 0.06 0.05 -0.04 3.95 4.02 1pm3B1 SER 32 HB3 -0.01 -0.02 0.09 -0.04 3.93 3.95 1pm3B1 GLN 33 H -0.02 0.25 -0.48 -0.55 8.47 7.68 1pm3B1 GLN 33 HA -0.02 -0.02 0.14 -0.75 4.36 3.70 1pm3B1 GLN 33 HB2 -0.01 0.26 -0.03 -0.04 2.15 2.32 1pm3B1 GLN 33 HB3 -0.02 -0.05 0.19 -0.04 2.02 2.09 1pm3B1 GLN 33 HG2 -0.01 -0.05 -0.05 -0.04 2.40 2.24 1pm3B1 GLN 33 HG3 -0.01 0.14 -0.24 -0.04 2.39 2.24 1pm3B1 GLN 33 HE21 -0.01 -0.05 -0.02 -0.04 6.97 6.85 1pm3B1 GLN 33 HE22 -0.01 0.08 -0.04 -0.04 7.69 7.68 1pm3B1 ALA 34 H -0.03 0.14 0.01 -0.55 8.40 7.97 1pm3B1 ALA 34 HA -0.07 0.25 0.83 -0.75 4.34 4.59 1pm3B1 ALA 34 HB3 -0.03 0.03 -0.14 -0.04 1.41 1.23 1pm3B1 ILE 35 H -0.19 0.25 0.08 -0.55 8.25 7.85 1pm3B1 ILE 35 HA -0.15 0.03 0.64 -0.75 4.18 3.96 1pm3B1 ILE 35 HB -0.95 0.06 0.05 -0.04 1.89 1.00 1pm3B1 ILE 35 HG12 -0.20 -0.02 -0.09 -0.04 1.49 1.13 1pm3B1 ILE 35 HG13 -0.26 -0.05 0.06 -0.04 1.21 0.92 1pm3B1 ILE 35 HG23 -0.27 0.01 -0.12 -0.04 0.93 0.50 1pm3B1 ILE 35 HD13 -0.39 0.03 -0.04 -0.04 0.88 0.44 1pm3B1 GLU 36 H -0.05 0.49 0.36 -0.55 8.60 8.85 1pm3B1 GLU 36 HA 0.01 0.06 0.44 -0.75 4.29 4.04 1pm3B1 GLU 36 HB2 0.00 -0.02 -0.00 -0.04 2.09 2.03 1pm3B1 GLU 36 HB3 0.02 -0.00 -0.04 -0.04 1.99 1.92 1pm3B1 GLU 36 HG2 -0.02 -0.07 -0.19 -0.04 2.34 2.02 1pm3B1 GLU 36 HG3 -0.00 0.00 -0.22 -0.04 2.34 2.07 1pm3B1 SER 37 H 0.03 0.16 0.20 -0.55 8.46 8.31 1pm3B1 SER 37 HA 0.17 -0.11 0.87 -0.75 4.49 4.67 1pm3B1 SER 37 HB2 0.05 0.17 -0.26 -0.04 3.95 3.87 1pm3B1 SER 37 HB3 0.06 -0.05 -0.24 -0.04 3.93 3.65 1pm3B1 LEU 38 H 0.07 0.57 0.28 -0.55 8.37 8.75 1pm3B1 LEU 38 HA 0.07 0.18 0.97 -0.75 4.35 4.82 1pm3B1 LEU 38 HB2 0.03 -0.08 -0.02 -0.04 1.64 1.53 1pm3B1 LEU 38 HB3 0.05 0.07 0.07 -0.04 1.64 1.80 1pm3B1 LEU 38 HG 0.05 0.06 -0.01 -0.04 1.64 1.69 1pm3B1 LEU 38 HD13 0.01 0.02 -0.07 -0.04 0.93 0.84 1pm3B1 LEU 38 HD23 0.30 -0.07 -0.42 -0.04 0.89 0.66 1pm3B1 VAL 39 H 0.03 0.94 0.36 -0.55 8.24 9.02 1pm3B1 VAL 39 HA 0.02 0.27 1.09 -0.75 4.13 4.75 1pm3B1 VAL 39 HB 0.02 -0.09 0.06 -0.04 2.12 2.07 1pm3B1 VAL 39 HG13 0.01 0.01 -0.17 -0.04 0.97 0.77 1pm3B1 VAL 39 HG23 0.02 -0.02 -0.28 -0.04 0.95 0.63 1pm3B1 LEU 40 H 0.01 0.78 0.33 -0.55 8.37 8.94 1pm3B1 LEU 40 HA 0.01 0.30 1.00 -0.75 4.35 4.91 1pm3B1 LEU 40 HB2 0.01 -0.03 0.02 -0.04 1.64 1.59 1pm3B1 LEU 40 HB3 0.01 -0.00 -0.16 -0.04 1.64 1.44 1pm3B1 LEU 40 HG 0.01 0.00 -0.16 -0.04 1.64 1.45 1pm3B1 LEU 40 HD13 0.00 -0.00 -0.26 -0.04 0.93 0.63 1pm3B1 LEU 40 HD23 0.01 -0.03 -0.57 -0.04 0.89 0.27 1pm3B1 GLY 41 H 0.01 0.50 0.40 -0.55 8.43 8.79 1pm3B1 GLY 41 HA2 0.01 0.16 0.45 -0.51 4.01 4.11 1pm3B1 GLY 41 HA3 0.00 -0.02 0.45 -0.51 4.01 3.94 1pm3B1 LYS 42 H 0.00 0.00 0.33 -0.55 8.42 8.20 1pm3B1 LYS 42 HA 0.00 0.13 -0.11 -0.75 4.32 3.58 1pm3B1 LYS 42 HB2 0.00 -0.05 2.21 -0.04 1.87 3.99 1pm3B1 LYS 42 HB3 0.00 0.01 -0.08 -0.04 1.79 1.68 1pm3B1 LYS 42 HG2 0.00 0.21 -0.16 -0.04 1.46 1.47 1pm3B1 LYS 42 HG3 0.00 0.04 1.33 -0.04 1.46 2.79 1pm3B1 LYS 42 HD2 0.00 -0.00 0.20 -0.04 1.69 1.85 1pm3B1 LYS 42 HD3 0.00 -0.03 0.27 -0.04 1.68 1.87 1pm3B1 LYS 42 HE2 0.00 -1.03 0.32 -0.04 2.99 2.24 1pm3B1 LYS 42 HE3 0.00 0.21 0.17 -0.04 2.99 3.33 1pm3B1 GLY 43 H 0.00 0.09 0.24 -0.55 8.43 8.22 1pm3B1 GLY 43 HA2 0.00 0.34 0.58 -0.51 4.01 4.42 1pm3B1 GLY 43 HA3 0.00 -0.01 0.22 -0.51 4.01 3.71 1pm3B1 GLY 54 H 0.00 0.06 0.15 -0.55 8.43 8.10 1pm3B1 GLY 54 HA2 0.00 0.07 0.55 -0.51 4.01 4.12 1pm3B1 GLY 54 HA3 0.00 -0.04 0.32 -0.51 4.01 3.78 1pm3B1 GLU 55 H 0.00 0.19 0.20 -0.55 8.60 8.45 1pm3B1 GLU 55 HA 0.00 0.37 0.91 -0.75 4.29 4.82 1pm3B1 GLU 55 HB2 0.01 -0.07 -0.01 -0.04 2.09 1.98 1pm3B1 GLU 55 HB3 0.01 -0.04 -0.09 -0.04 1.99 1.83 1pm3B1 GLU 55 HG2 0.01 0.07 -0.09 -0.04 2.34 2.28 1pm3B1 GLU 55 HG3 0.00 0.10 -0.43 -0.04 2.34 1.97 1pm3B1 THR 56 H 0.01 0.56 0.32 -0.55 8.28 8.62 1pm3B1 THR 56 HA 0.01 0.17 0.95 -0.75 4.39 4.75 1pm3B1 THR 56 HB 0.00 -0.02 0.07 -0.04 4.32 4.33 1pm3B1 THR 56 HG23 0.00 -0.02 -0.17 -0.04 1.22 1.00 1pm3B1 ILE 57 H 0.01 0.21 0.08 -0.55 8.25 8.00 1pm3B1 ILE 57 HA 0.02 0.37 1.20 -0.75 4.18 5.02 1pm3B1 ILE 57 HB 0.01 -0.01 0.13 -0.04 1.89 1.99 1pm3B1 ILE 57 HG12 0.01 0.06 -0.18 -0.04 1.49 1.35 1pm3B1 ILE 57 HG13 0.01 -0.05 -0.43 -0.04 1.21 0.70 1pm3B1 ILE 57 HG23 0.02 -0.01 -0.18 -0.04 0.93 0.72 1pm3B1 ILE 57 HD13 0.01 -0.00 -0.10 -0.04 0.88 0.75 1pm3B1 VAL 58 H 0.02 0.39 0.10 -0.55 8.24 8.20 1pm3B1 VAL 58 HA 0.01 0.17 0.64 -0.75 4.13 4.19 1pm3B1 VAL 58 HB 0.01 -0.06 0.10 -0.04 2.12 2.13 1pm3B1 VAL 58 HG13 -0.02 0.02 -0.25 -0.04 0.97 0.68 1pm3B1 VAL 58 HG23 0.00 0.01 -0.13 -0.04 0.95 0.79 1pm3B1 PRO 59 HA 0.05 0.07 0.45 -0.51 4.44 4.50 1pm3B1 PRO 59 HB2 0.01 -0.07 0.24 -0.04 2.28 2.42 1pm3B1 PRO 59 HB3 0.03 0.07 0.14 -0.04 2.02 2.22 1pm3B1 PRO 59 HG2 0.01 0.03 0.13 -0.04 2.03 2.17 1pm3B1 PRO 59 HG3 0.02 0.07 0.11 -0.04 2.03 2.19 1pm3B1 PRO 59 HD2 0.00 0.03 0.25 -0.04 3.68 3.92 1pm3B1 PRO 59 HD3 0.01 0.50 0.45 -0.04 3.65 4.57 1pm3B1 TYR 60 H 0.16 0.27 0.61 -0.55 8.29 8.78 1pm3B1 TYR 60 HA 0.00 -0.04 0.26 -0.75 4.56 4.03 1pm3B1 TYR 60 HB2 0.00 -0.21 -0.26 -0.04 3.06 2.55 1pm3B1 TYR 60 HB3 0.00 0.37 -0.10 -0.04 2.98 3.21 1pm3B1 TYR 60 HD2 0.00 -0.01 -0.22 -0.04 7.15 6.88 1pm3B1 TYR 60 HE2 0.00 0.01 -0.06 -0.04 6.85 6.76 1pm3B1 GLU 61 H 0.08 -0.13 -1.01 -0.55 8.60 6.99 1pm3B1 GLU 61 HA 0.08 0.05 0.31 -0.75 4.29 3.98 1pm3B1 GLU 61 HB2 0.04 -0.07 0.06 -0.04 2.09 2.08 1pm3B1 GLU 61 HB3 0.01 -0.08 0.09 -0.04 1.99 1.96 1pm3B1 GLU 61 HG2 0.04 0.01 0.02 -0.04 2.34 2.37 1pm3B1 GLU 61 HG3 0.02 -0.04 0.00 -0.04 2.34 2.28 1pm3B1 MET 62 H -0.04 0.16 -0.07 -0.55 8.47 7.98 1pm3B1 MET 62 HA -0.05 0.00 0.23 -0.75 4.52 3.95 1pm3B1 MET 62 HB2 -0.06 0.05 0.05 -0.04 2.15 2.15 1pm3B1 MET 62 HB3 -0.05 -0.15 -0.11 -0.04 2.03 1.67 1pm3B1 MET 62 HG2 -0.03 -0.09 0.03 -0.04 2.63 2.50 1pm3B1 MET 62 HG3 -0.02 -0.00 0.05 -0.04 2.56 2.55 1pm3B1 MET 62 HE3 -0.02 -0.03 0.01 -0.04 2.10 2.02 1pm3B1 VAL 63 H -0.21 0.02 -0.18 -0.55 8.24 7.32 1pm3B1 VAL 63 HA -0.14 -0.07 0.39 -0.75 4.13 3.55 1pm3B1 VAL 63 HB -0.61 0.16 0.01 -0.04 2.12 1.64 1pm3B1 VAL 63 HG13 -0.17 -0.00 -0.22 -0.04 0.97 0.54 1pm3B1 VAL 63 HG23 -0.38 -0.04 -0.04 -0.04 0.95 0.45 1pm3B1 LYS 64 H -0.07 0.56 0.55 -0.55 8.42 8.90 1pm3B1 LYS 64 HA -0.05 0.16 0.81 -0.75 4.32 4.49 1pm3B1 LYS 64 HB2 -0.04 -0.06 -0.10 -0.04 1.87 1.63 1pm3B1 LYS 64 HB3 -0.03 -0.13 -0.01 -0.04 1.79 1.58 1pm3B1 LYS 64 HG2 -0.03 -0.11 0.04 -0.04 1.46 1.32 1pm3B1 LYS 64 HG3 -0.04 0.13 -0.03 -0.04 1.46 1.48 1pm3B1 LYS 64 HD2 -0.02 0.15 0.03 -0.04 1.69 1.80 1pm3B1 LYS 64 HD3 -0.02 -0.15 -0.00 -0.04 1.68 1.46 1pm3B1 LYS 64 HE2 -0.02 -0.08 -0.04 -0.04 2.99 2.81 1pm3B1 LYS 64 HE3 -0.02 -0.12 -0.22 -0.04 2.99 2.59 1pm3B1 LYS 65 H -0.05 0.39 0.27 -0.55 8.42 8.47 1pm3B1 LYS 65 HA -0.03 0.15 0.53 -0.75 4.32 4.21 1pm3B1 LYS 65 HB2 -0.02 -0.08 -0.15 -0.04 1.87 1.57 1pm3B1 LYS 65 HB3 -0.02 -0.03 -0.10 -0.04 1.79 1.60 1pm3B1 LYS 65 HG2 -0.02 0.16 0.26 -0.04 1.46 1.82 1pm3B1 LYS 65 HG3 -0.02 -0.01 -0.06 -0.04 1.46 1.33 1pm3B1 LYS 65 HD2 -0.01 -0.07 -0.04 -0.04 1.69 1.53 1pm3B1 LYS 65 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 1pm3B1 LYS 65 HE2 -0.01 0.04 0.05 -0.04 2.99 3.03 1pm3B1 LYS 65 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1pm3B1 ILE 66 H -0.01 0.24 0.14 -0.55 8.25 8.06 1pm3B1 ILE 66 HA -0.01 0.23 1.04 -0.75 4.18 4.69 1pm3B1 ILE 66 HB 0.01 -0.04 0.15 -0.04 1.89 1.98 1pm3B1 ILE 66 HG12 -0.00 -0.11 -0.40 -0.04 1.49 0.94 1pm3B1 ILE 66 HG13 0.05 0.02 -0.07 -0.04 1.21 1.17 1pm3B1 ILE 66 HG23 0.02 0.03 -0.08 -0.04 0.93 0.85 1pm3B1 ILE 66 HD13 -0.01 0.04 -0.01 -0.04 0.88 0.87 1pm3B1 GLY 67 H -0.00 0.77 0.19 -0.55 8.43 8.84 1pm3B1 GLY 67 HA2 -0.00 0.18 0.68 -0.51 4.01 4.36 1pm3B1 GLY 67 HA3 -0.00 -0.06 0.40 -0.51 4.01 3.84 1pm3B1 ASP 68 H -0.00 0.14 0.15 -0.55 8.40 8.14 1pm3B1 ASP 68 HA 0.00 0.10 0.39 -0.75 4.63 4.37 1pm3B1 ASP 68 HB2 -0.00 -0.02 0.06 -0.04 2.71 2.71 1pm3B1 ASP 68 HB3 0.00 0.02 0.11 -0.04 2.70 2.79 1pm3B1 LYS 69 H -0.00 -0.04 -0.62 -0.55 8.42 7.20 1pm3B1 LYS 69 HA -0.00 0.18 0.76 -0.75 4.32 4.50 1pm3B1 LYS 69 HB2 -0.01 -0.05 -0.17 -0.04 1.87 1.61 1pm3B1 LYS 69 HB3 -0.01 0.04 0.01 -0.04 1.79 1.79 1pm3B1 LYS 69 HG2 -0.00 -0.16 -0.53 -0.04 1.46 0.73 1pm3B1 LYS 69 HG3 -0.00 -0.00 -0.15 -0.04 1.46 1.26 1pm3B1 LYS 69 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.58 1pm3B1 LYS 69 HD3 -0.00 0.25 0.10 -0.04 1.68 1.99 1pm3B1 LYS 69 HE2 -0.00 -0.01 -0.09 -0.04 2.99 2.85 1pm3B1 LYS 69 HE3 -0.00 -0.03 -0.08 -0.04 2.99 2.84 1pm3B1 ILE 70 H -0.01 0.60 0.29 -0.55 8.25 8.58 1pm3B1 ILE 70 HA -0.02 0.35 1.15 -0.75 4.18 4.90 1pm3B1 ILE 70 HB -0.02 -0.11 0.20 -0.04 1.89 1.92 1pm3B1 ILE 70 HG12 -0.00 0.07 -0.09 -0.04 1.49 1.43 1pm3B1 ILE 70 HG13 -0.00 -0.07 -0.27 -0.04 1.21 0.83 1pm3B1 ILE 70 HG23 -0.05 0.02 -0.06 -0.04 0.93 0.80 1pm3B1 ILE 70 HD13 0.01 0.00 -0.11 -0.04 0.88 0.74 1pm3B1 LEU 71 H -0.03 0.39 0.28 -0.55 8.37 8.46 1pm3B1 LEU 71 HA -0.03 0.29 0.89 -0.75 4.35 4.75 1pm3B1 LEU 71 HB2 -0.03 -0.02 0.04 -0.04 1.64 1.59 1pm3B1 LEU 71 HB3 -0.02 0.07 0.08 -0.04 1.64 1.73 1pm3B1 LEU 71 HG -0.02 0.02 -0.07 -0.04 1.64 1.53 1pm3B1 LEU 71 HD13 -0.01 0.00 -0.08 -0.04 0.93 0.80 1pm3B1 LEU 71 HD23 -0.01 -0.01 -0.34 -0.04 0.89 0.49 1pm3B1 LEU 72 H -0.03 0.50 0.22 -0.55 8.37 8.52 1pm3B1 LEU 72 HA -0.06 -0.00 1.05 -0.75 4.35 4.58 1pm3B1 LEU 72 HB2 -0.03 -0.15 0.12 -0.04 1.64 1.53 1pm3B1 LEU 72 HB3 -0.05 -0.04 -0.01 -0.04 1.64 1.50 1pm3B1 LEU 72 HG -0.03 0.37 -0.18 -0.04 1.64 1.76 1pm3B1 LEU 72 HD13 -0.03 -0.03 -0.15 -0.04 0.93 0.68 1pm3B1 LEU 72 HD23 -0.07 -0.03 -0.53 -0.04 0.89 0.22 1pm3B1 LYS 73 H -0.03 0.00 0.01 -0.55 8.42 7.84 1pm3B1 LYS 73 HA -0.03 0.09 0.31 -0.75 4.32 3.93 1pm3B1 LYS 73 HB2 -0.02 0.05 0.12 -0.04 1.87 1.98 1pm3B1 LYS 73 HB3 -0.02 -0.01 0.11 -0.04 1.79 1.84 1pm3B1 LYS 73 HG2 -0.02 -0.11 -0.03 -0.04 1.46 1.26 1pm3B1 LYS 73 HG3 -0.01 0.01 -0.16 -0.04 1.46 1.26 1pm3B1 LYS 73 HD2 -0.01 -0.11 0.02 -0.04 1.69 1.54 1pm3B1 LYS 73 HD3 -0.01 0.10 -0.01 -0.04 1.68 1.72 1pm3B1 LYS 73 HE2 -0.01 0.04 0.02 -0.04 2.99 3.00 1pm3B1 LYS 73 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.90 1pm3B1 GLY 74 H -0.02 0.11 0.17 -0.55 8.43 8.15 1pm3B1 GLY 74 HA2 -0.01 0.13 0.58 -0.51 4.01 4.20 1pm3B1 GLY 74 HA3 -0.01 0.14 0.37 -0.51 4.01 4.00 1pm3B1 PRO 75 HA -0.01 0.11 0.43 -0.51 4.44 4.46 1pm3B1 PRO 75 HB2 -0.00 0.05 0.15 -0.04 2.28 2.44 1pm3B1 PRO 75 HB3 -0.01 0.01 0.12 -0.04 2.02 2.11 1pm3B1 PRO 75 HG2 -0.01 0.06 -0.07 -0.04 2.03 1.97 1pm3B1 PRO 75 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 1pm3B1 PRO 75 HD2 -0.01 0.14 0.16 -0.04 3.68 3.92 1pm3B1 PRO 75 HD3 -0.01 0.15 0.20 -0.04 3.65 3.95 1pm3B1 GLU 76 H -0.01 0.05 -0.68 -0.55 8.60 7.42 1pm3B1 GLU 76 HA -0.00 0.22 0.62 -0.75 4.29 4.38 1pm3B1 GLU 76 HB2 -0.00 0.03 0.02 -0.04 2.09 2.09 1pm3B1 GLU 76 HB3 -0.00 0.04 -0.04 -0.04 1.99 1.95 1pm3B1 GLU 76 HG2 -0.01 -0.04 -0.05 -0.04 2.34 2.19 1pm3B1 GLU 76 HG3 -0.01 0.09 -0.04 -0.04 2.34 2.34