============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 61 1.000 16.722 10.824 11.947 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x59A1 GLY 1 HA2 -0.00 -0.02 0.16 -0.51 4.01 3.63 1x59A1 GLY 1 HA3 -0.00 -0.04 0.11 -0.51 4.01 3.57 1x59A1 SER 2 H -0.00 0.17 -0.12 -0.55 8.46 7.97 1x59A1 SER 2 HA -0.00 0.10 0.29 -0.75 4.49 4.13 1x59A1 SER 2 HB2 -0.00 -0.06 0.16 -0.04 3.95 4.00 1x59A1 SER 2 HB3 -0.00 0.00 0.11 -0.04 3.93 3.99 1x59A1 SER 3 H -0.00 0.34 0.08 -0.55 8.46 8.34 1x59A1 SER 3 HA -0.00 0.09 0.58 -0.75 4.49 4.40 1x59A1 SER 3 HB2 -0.00 0.12 -0.14 -0.04 3.95 3.88 1x59A1 SER 3 HB3 -0.00 0.04 -0.11 -0.04 3.93 3.81 1x59A1 GLY 4 H -0.00 0.10 0.11 -0.55 8.43 8.09 1x59A1 GLY 4 HA2 -0.00 0.01 0.35 -0.51 4.01 3.86 1x59A1 GLY 4 HA3 -0.00 0.04 0.45 -0.51 4.01 3.99 1x59A1 SER 5 H -0.00 0.15 0.07 -0.55 8.46 8.12 1x59A1 SER 5 HA -0.00 0.14 0.25 -0.75 4.49 4.13 1x59A1 SER 5 HB2 -0.00 0.04 0.08 -0.04 3.95 4.03 1x59A1 SER 5 HB3 -0.00 0.19 0.13 -0.04 3.93 4.20 1x59A1 SER 6 H -0.00 0.26 0.05 -0.55 8.46 8.22 1x59A1 SER 6 HA -0.00 0.11 0.23 -0.75 4.49 4.07 1x59A1 SER 6 HB2 -0.00 -0.00 -0.11 -0.04 3.95 3.80 1x59A1 SER 6 HB3 -0.00 0.04 0.11 -0.04 3.93 4.04 1x59A1 GLY 7 H -0.00 0.01 -0.44 -0.55 8.43 7.45 1x59A1 GLY 7 HA2 -0.00 0.13 0.74 -0.51 4.01 4.37 1x59A1 GLY 7 HA3 -0.00 -0.06 0.29 -0.51 4.01 3.73 1x59A1 MET 8 H -0.00 0.16 0.17 -0.55 8.47 8.25 1x59A1 MET 8 HA -0.00 0.19 0.65 -0.75 4.52 4.60 1x59A1 MET 8 HB2 -0.00 0.11 0.13 -0.04 2.15 2.35 1x59A1 MET 8 HB3 -0.00 -0.04 0.16 -0.04 2.03 2.11 1x59A1 MET 8 HG2 -0.00 -0.04 -0.16 -0.04 2.63 2.39 1x59A1 MET 8 HG3 -0.00 0.04 0.05 -0.04 2.56 2.61 1x59A1 MET 8 HE3 -0.00 0.01 0.02 -0.04 2.10 2.09 1x59A1 ALA 9 H -0.00 0.10 0.04 -0.55 8.40 7.99 1x59A1 ALA 9 HA -0.00 0.12 0.37 -0.75 4.34 4.07 1x59A1 ALA 9 HB3 -0.00 0.04 0.08 -0.04 1.41 1.49 1x59A1 GLU 10 H -0.00 -0.01 -0.29 -0.55 8.60 7.75 1x59A1 GLU 10 HA -0.00 0.10 0.41 -0.75 4.29 4.04 1x59A1 GLU 10 HB2 -0.00 -0.11 0.03 -0.04 2.09 1.97 1x59A1 GLU 10 HB3 -0.00 0.17 -0.09 -0.04 1.99 2.03 1x59A1 GLU 10 HG2 -0.00 0.12 -0.10 -0.04 2.34 2.32 1x59A1 GLU 10 HG3 -0.00 0.01 -0.03 -0.04 2.34 2.27 1x59A1 ARG 11 H -0.00 0.24 -0.50 -0.55 8.46 7.64 1x59A1 ARG 11 HA -0.00 0.09 0.51 -0.75 4.34 4.17 1x59A1 ARG 11 HB2 -0.00 0.08 0.14 -0.04 1.90 2.08 1x59A1 ARG 11 HB3 -0.00 0.05 0.15 -0.04 1.80 1.95 1x59A1 ARG 11 HG2 -0.00 -0.04 -0.06 -0.04 1.67 1.52 1x59A1 ARG 11 HG3 -0.00 0.01 0.08 -0.04 1.67 1.72 1x59A1 ARG 11 HD2 -0.00 0.02 0.03 -0.04 3.22 3.22 1x59A1 ARG 11 HD3 -0.00 -0.04 0.01 -0.04 3.22 3.15 1x59A1 ALA 12 H -0.00 0.57 -0.08 -0.55 8.40 8.35 1x59A1 ALA 12 HA -0.00 0.03 0.45 -0.75 4.34 4.06 1x59A1 ALA 12 HB3 -0.00 0.02 0.10 -0.04 1.41 1.48 1x59A1 ALA 13 H -0.00 0.61 -0.11 -0.55 8.40 8.36 1x59A1 ALA 13 HA -0.00 0.01 0.42 -0.75 4.34 4.02 1x59A1 ALA 13 HB3 -0.00 0.03 0.07 -0.04 1.41 1.47 1x59A1 LEU 14 H -0.00 0.44 -0.27 -0.55 8.37 8.00 1x59A1 LEU 14 HA -0.00 0.06 0.58 -0.75 4.35 4.23 1x59A1 LEU 14 HB2 -0.00 0.10 0.24 -0.04 1.64 1.94 1x59A1 LEU 14 HB3 -0.00 -0.02 -0.05 -0.04 1.64 1.53 1x59A1 LEU 14 HG -0.00 -0.01 0.01 -0.04 1.64 1.60 1x59A1 LEU 14 HD13 -0.00 -0.00 -0.07 -0.04 0.93 0.81 1x59A1 LEU 14 HD23 -0.00 0.00 0.02 -0.04 0.89 0.87 1x59A1 GLU 15 H -0.00 0.72 -0.01 -0.55 8.60 8.76 1x59A1 GLU 15 HA -0.00 0.01 0.45 -0.75 4.29 4.00 1x59A1 GLU 15 HB2 -0.00 0.12 0.22 -0.04 2.09 2.38 1x59A1 GLU 15 HB3 -0.00 -0.06 0.05 -0.04 1.99 1.94 1x59A1 GLU 15 HG2 -0.00 0.06 0.08 -0.04 2.34 2.43 1x59A1 GLU 15 HG3 -0.00 -0.05 -0.04 -0.04 2.34 2.20 1x59A1 GLU 16 H -0.00 0.54 -0.24 -0.55 8.60 8.36 1x59A1 GLU 16 HA -0.00 -0.02 0.49 -0.75 4.29 4.00 1x59A1 GLU 16 HB2 -0.00 0.12 0.20 -0.04 2.09 2.36 1x59A1 GLU 16 HB3 -0.00 0.12 0.07 -0.04 1.99 2.14 1x59A1 GLU 16 HG2 -0.00 -0.08 0.06 -0.04 2.34 2.28 1x59A1 GLU 16 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.33 1x59A1 LEU 17 H -0.00 0.44 -0.23 -0.55 8.37 8.03 1x59A1 LEU 17 HA -0.00 -0.04 0.45 -0.75 4.35 4.00 1x59A1 LEU 17 HB2 -0.00 0.20 0.19 -0.04 1.64 1.99 1x59A1 LEU 17 HB3 -0.00 -0.06 0.04 -0.04 1.64 1.58 1x59A1 LEU 17 HG -0.00 0.17 0.15 -0.04 1.64 1.92 1x59A1 LEU 17 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.91 1x59A1 LEU 17 HD23 -0.00 -0.03 0.02 -0.04 0.89 0.83 1x59A1 VAL 18 H -0.00 0.53 -0.17 -0.55 8.24 8.05 1x59A1 VAL 18 HA -0.00 0.02 0.44 -0.75 4.13 3.82 1x59A1 VAL 18 HB -0.00 0.09 0.18 -0.04 2.12 2.35 1x59A1 VAL 18 HG13 -0.00 -0.01 -0.03 -0.04 0.97 0.89 1x59A1 VAL 18 HG23 -0.00 0.05 -0.05 -0.04 0.95 0.90 1x59A1 LYS 19 H -0.00 0.68 -0.07 -0.55 8.42 8.48 1x59A1 LYS 19 HA -0.00 -0.01 0.45 -0.75 4.32 4.00 1x59A1 LYS 19 HB2 -0.00 0.02 0.12 -0.04 1.87 1.97 1x59A1 LYS 19 HB3 -0.00 0.09 0.25 -0.04 1.79 2.09 1x59A1 LYS 19 HG2 -0.00 -0.02 -0.27 -0.04 1.46 1.13 1x59A1 LYS 19 HG3 -0.00 -0.03 0.01 -0.04 1.46 1.39 1x59A1 LYS 19 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.63 1x59A1 LYS 19 HD3 -0.00 0.01 0.00 -0.04 1.68 1.65 1x59A1 LYS 19 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1x59A1 LYS 19 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1x59A1 LEU 20 H -0.00 0.79 0.05 -0.55 8.37 8.67 1x59A1 LEU 20 HA -0.00 -0.03 0.39 -0.75 4.35 3.95 1x59A1 LEU 20 HB2 -0.00 0.17 0.15 -0.04 1.64 1.92 1x59A1 LEU 20 HB3 -0.00 -0.04 0.01 -0.04 1.64 1.57 1x59A1 LEU 20 HG -0.00 0.00 -0.01 -0.04 1.64 1.59 1x59A1 LEU 20 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.89 1x59A1 LEU 20 HD23 -0.00 0.02 0.01 -0.04 0.89 0.88 1x59A1 GLN 21 H -0.00 0.72 -0.12 -0.55 8.47 8.53 1x59A1 GLN 21 HA -0.00 -0.04 0.54 -0.75 4.36 4.11 1x59A1 GLN 21 HB2 -0.00 0.08 0.14 -0.04 2.15 2.33 1x59A1 GLN 21 HB3 -0.00 0.10 0.18 -0.04 2.02 2.26 1x59A1 GLN 21 HG2 -0.00 -0.01 -0.13 -0.04 2.40 2.21 1x59A1 GLN 21 HG3 -0.00 -0.01 -0.03 -0.04 2.39 2.30 1x59A1 GLN 21 HE21 -0.00 0.33 0.18 -0.04 6.97 7.44 1x59A1 GLN 21 HE22 -0.00 -0.08 0.07 -0.04 7.69 7.64 1x59A1 GLY 22 H -0.00 0.70 -0.08 -0.55 8.43 8.50 1x59A1 GLY 22 HA2 -0.00 -0.02 0.38 -0.51 4.01 3.86 1x59A1 GLY 22 HA3 -0.00 0.09 0.34 -0.51 4.01 3.93 1x59A1 GLU 23 H -0.00 0.72 -0.02 -0.55 8.60 8.75 1x59A1 GLU 23 HA -0.00 0.02 0.66 -0.75 4.29 4.22 1x59A1 GLU 23 HB2 -0.00 0.10 0.15 -0.04 2.09 2.29 1x59A1 GLU 23 HB3 -0.00 -0.05 0.02 -0.04 1.99 1.92 1x59A1 GLU 23 HG2 -0.00 -0.04 0.06 -0.04 2.34 2.32 1x59A1 GLU 23 HG3 -0.00 0.04 0.02 -0.04 2.34 2.37 1x59A1 ARG 24 H -0.00 0.70 -0.05 -0.55 8.46 8.56 1x59A1 ARG 24 HA -0.00 -0.02 0.38 -0.75 4.34 3.94 1x59A1 ARG 24 HB2 -0.00 0.13 0.19 -0.04 1.90 2.18 1x59A1 ARG 24 HB3 -0.00 0.07 0.19 -0.04 1.80 2.02 1x59A1 ARG 24 HG2 -0.00 -0.04 -0.06 -0.04 1.67 1.53 1x59A1 ARG 24 HG3 -0.00 -0.05 0.08 -0.04 1.67 1.65 1x59A1 ARG 24 HD2 -0.00 0.04 0.01 -0.04 3.22 3.23 1x59A1 ARG 24 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1x59A1 VAL 25 H -0.00 0.76 -0.07 -0.55 8.24 8.38 1x59A1 VAL 25 HA -0.00 -0.07 0.36 -0.75 4.13 3.66 1x59A1 VAL 25 HB -0.00 0.15 0.14 -0.04 2.12 2.36 1x59A1 VAL 25 HG13 -0.00 -0.02 -0.12 -0.04 0.97 0.79 1x59A1 VAL 25 HG23 -0.00 0.00 -0.11 -0.04 0.95 0.80 1x59A1 ARG 26 H -0.00 0.43 -0.36 -0.55 8.46 7.98 1x59A1 ARG 26 HA -0.00 -0.00 0.48 -0.75 4.34 4.06 1x59A1 ARG 26 HB2 -0.00 0.05 0.17 -0.04 1.90 2.08 1x59A1 ARG 26 HB3 -0.00 0.12 0.26 -0.04 1.80 2.14 1x59A1 ARG 26 HG2 -0.00 -0.00 -0.18 -0.04 1.67 1.45 1x59A1 ARG 26 HG3 -0.00 -0.05 0.05 -0.04 1.67 1.63 1x59A1 ARG 26 HD2 -0.00 0.02 0.03 -0.04 3.22 3.23 1x59A1 ARG 26 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.17 1x59A1 GLY 27 H -0.00 0.69 -0.03 -0.55 8.43 8.54 1x59A1 GLY 27 HA2 -0.00 -0.02 0.46 -0.51 4.01 3.94 1x59A1 GLY 27 HA3 -0.00 0.06 0.35 -0.51 4.01 3.91 1x59A1 LEU 28 H -0.00 0.80 -0.04 -0.55 8.37 8.58 1x59A1 LEU 28 HA -0.00 -0.04 0.22 -0.75 4.35 3.78 1x59A1 LEU 28 HB2 -0.00 0.15 0.13 -0.04 1.64 1.88 1x59A1 LEU 28 HB3 -0.00 -0.10 -0.06 -0.04 1.64 1.43 1x59A1 LEU 28 HG -0.00 0.20 -0.07 -0.04 1.64 1.72 1x59A1 LEU 28 HD13 -0.00 -0.03 -0.12 -0.04 0.93 0.74 1x59A1 LEU 28 HD23 -0.00 -0.03 -0.03 -0.04 0.89 0.79 1x59A1 LYS 29 H -0.00 0.58 -0.18 -0.55 8.42 8.27 1x59A1 LYS 29 HA -0.00 -0.03 0.48 -0.75 4.32 4.01 1x59A1 LYS 29 HB2 -0.00 0.18 0.21 -0.04 1.87 2.21 1x59A1 LYS 29 HB3 -0.00 -0.05 0.05 -0.04 1.79 1.75 1x59A1 LYS 29 HG2 -0.00 -0.08 0.04 -0.04 1.46 1.38 1x59A1 LYS 29 HG3 -0.00 0.02 0.07 -0.04 1.46 1.51 1x59A1 LYS 29 HD2 -0.00 0.07 -0.08 -0.04 1.69 1.64 1x59A1 LYS 29 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.60 1x59A1 LYS 29 HE2 -0.00 -0.03 -0.06 -0.04 2.99 2.86 1x59A1 LYS 29 HE3 -0.00 -0.00 -0.06 -0.04 2.99 2.88 1x59A1 GLN 30 H -0.00 0.51 -0.11 -0.55 8.47 8.32 1x59A1 GLN 30 HA -0.00 0.01 0.54 -0.75 4.36 4.16 1x59A1 GLN 30 HB2 -0.00 -0.01 0.13 -0.04 2.15 2.23 1x59A1 GLN 30 HB3 -0.00 0.12 0.21 -0.04 2.02 2.31 1x59A1 GLN 30 HG2 -0.00 0.00 -0.11 -0.04 2.40 2.25 1x59A1 GLN 30 HG3 -0.00 -0.04 0.07 -0.04 2.39 2.37 1x59A1 GLN 30 HE21 -0.00 0.04 -0.04 -0.04 6.97 6.93 1x59A1 GLN 30 HE22 -0.00 -0.05 -0.01 -0.04 7.69 7.59 1x59A1 GLN 31 H -0.00 0.59 -0.06 -0.55 8.47 8.46 1x59A1 GLN 31 HA -0.00 0.03 0.14 -0.75 4.36 3.77 1x59A1 GLN 31 HB2 -0.00 -0.06 0.04 -0.04 2.15 2.09 1x59A1 GLN 31 HB3 -0.00 0.14 -0.02 -0.04 2.02 2.10 1x59A1 GLN 31 HG2 -0.00 0.05 -0.03 -0.04 2.40 2.37 1x59A1 GLN 31 HG3 -0.00 -0.01 -0.17 -0.04 2.39 2.17 1x59A1 GLN 31 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.89 1x59A1 GLN 31 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.60 1x59A1 LYS 32 H -0.00 0.26 -0.81 -0.55 8.42 7.32 1x59A1 LYS 32 HA -0.00 0.05 0.30 -0.75 4.32 3.92 1x59A1 LYS 32 HB2 -0.00 0.06 0.13 -0.04 1.87 2.02 1x59A1 LYS 32 HB3 -0.00 -0.09 0.20 -0.04 1.79 1.86 1x59A1 LYS 32 HG2 -0.00 0.01 0.07 -0.04 1.46 1.50 1x59A1 LYS 32 HG3 -0.00 0.12 -0.04 -0.04 1.46 1.49 1x59A1 LYS 32 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.65 1x59A1 LYS 32 HD3 -0.00 -0.06 0.04 -0.04 1.68 1.63 1x59A1 LYS 32 HE2 -0.00 0.03 0.02 -0.04 2.99 3.00 1x59A1 LYS 32 HE3 0.00 -0.05 0.02 -0.04 2.99 2.92 1x59A1 ALA 33 H -0.00 0.40 -0.13 -0.55 8.40 8.13 1x59A1 ALA 33 HA -0.00 0.11 0.66 -0.75 4.34 4.36 1x59A1 ALA 33 HB3 -0.00 -0.02 0.03 -0.04 1.41 1.38 1x59A1 SER 34 H -0.00 0.13 0.10 -0.55 8.46 8.14 1x59A1 SER 34 HA -0.00 0.10 0.46 -0.75 4.49 4.29 1x59A1 SER 34 HB2 -0.00 -0.13 0.15 -0.04 3.95 3.92 1x59A1 SER 34 HB3 -0.00 0.01 0.12 -0.04 3.93 4.01 1x59A1 ALA 35 H -0.00 0.18 0.24 -0.55 8.40 8.27 1x59A1 ALA 35 HA -0.00 0.13 0.53 -0.75 4.34 4.25 1x59A1 ALA 35 HB3 0.00 0.04 0.12 -0.04 1.41 1.53 1x59A1 GLU 36 H -0.00 0.06 -0.19 -0.55 8.60 7.92 1x59A1 GLU 36 HA -0.00 0.13 0.35 -0.75 4.29 4.02 1x59A1 GLU 36 HB2 -0.00 0.01 0.07 -0.04 2.09 2.13 1x59A1 GLU 36 HB3 -0.00 -0.01 0.01 -0.04 1.99 1.95 1x59A1 GLU 36 HG2 -0.00 0.03 -0.10 -0.04 2.34 2.23 1x59A1 GLU 36 HG3 -0.00 0.02 0.05 -0.04 2.34 2.38 1x59A1 LEU 37 H -0.00 0.16 -0.41 -0.55 8.37 7.58 1x59A1 LEU 37 HA -0.00 0.12 0.65 -0.75 4.35 4.36 1x59A1 LEU 37 HB2 -0.00 -0.02 0.07 -0.04 1.64 1.65 1x59A1 LEU 37 HB3 -0.00 0.13 0.11 -0.04 1.64 1.84 1x59A1 LEU 37 HG -0.00 -0.05 -0.16 -0.04 1.64 1.40 1x59A1 LEU 37 HD13 -0.00 0.01 0.01 -0.04 0.93 0.91 1x59A1 LEU 37 HD23 -0.00 0.01 -0.05 -0.04 0.89 0.81 1x59A1 ILE 38 H -0.00 0.54 -0.06 -0.55 8.25 8.19 1x59A1 ILE 38 HA -0.00 0.02 0.36 -0.75 4.18 3.80 1x59A1 ILE 38 HB -0.00 0.05 0.19 -0.04 1.89 2.09 1x59A1 ILE 38 HG12 -0.00 -0.02 -0.09 -0.04 1.49 1.34 1x59A1 ILE 38 HG13 -0.00 -0.02 -0.09 -0.04 1.21 1.06 1x59A1 ILE 38 HG23 -0.00 0.01 -0.08 -0.04 0.93 0.82 1x59A1 ILE 38 HD13 -0.00 0.02 -0.31 -0.04 0.88 0.55 1x59A1 GLU 39 H -0.00 0.57 -0.08 -0.55 8.60 8.55 1x59A1 GLU 39 HA -0.00 0.04 0.32 -0.75 4.29 3.90 1x59A1 GLU 39 HB2 -0.00 0.12 0.10 -0.04 2.09 2.27 1x59A1 GLU 39 HB3 -0.00 0.02 -0.05 -0.04 1.99 1.92 1x59A1 GLU 39 HG2 -0.00 -0.02 0.06 -0.04 2.34 2.34 1x59A1 GLU 39 HG3 -0.00 0.00 0.02 -0.04 2.34 2.32 1x59A1 GLU 40 H -0.00 0.27 -0.62 -0.55 8.60 7.70 1x59A1 GLU 40 HA -0.00 0.07 0.68 -0.75 4.29 4.28 1x59A1 GLU 40 HB2 -0.00 0.13 0.25 -0.04 2.09 2.43 1x59A1 GLU 40 HB3 -0.00 -0.03 0.07 -0.04 1.99 1.99 1x59A1 GLU 40 HG2 -0.00 0.04 0.05 -0.04 2.34 2.38 1x59A1 GLU 40 HG3 -0.00 -0.02 0.07 -0.04 2.34 2.35 1x59A1 GLU 41 H -0.00 0.71 0.07 -0.55 8.60 8.84 1x59A1 GLU 41 HA -0.00 0.04 0.48 -0.75 4.29 4.05 1x59A1 GLU 41 HB2 -0.00 0.11 0.13 -0.04 2.09 2.29 1x59A1 GLU 41 HB3 -0.00 -0.02 0.05 -0.04 1.99 1.98 1x59A1 GLU 41 HG2 -0.00 0.02 0.01 -0.04 2.34 2.34 1x59A1 GLU 41 HG3 -0.00 -0.04 -0.06 -0.04 2.34 2.19 1x59A1 VAL 42 H -0.00 0.53 -0.16 -0.55 8.24 8.06 1x59A1 VAL 42 HA -0.00 0.05 0.55 -0.75 4.13 3.98 1x59A1 VAL 42 HB -0.00 0.05 0.12 -0.04 2.12 2.25 1x59A1 VAL 42 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.82 1x59A1 VAL 42 HG23 -0.00 -0.01 -0.06 -0.04 0.95 0.84 1x59A1 ALA 43 H -0.00 0.40 -0.25 -0.55 8.40 8.01 1x59A1 ALA 43 HA -0.00 0.03 0.55 -0.75 4.34 4.17 1x59A1 ALA 43 HB3 -0.00 0.05 0.19 -0.04 1.41 1.60 1x59A1 LYS 44 H -0.00 0.57 -0.10 -0.55 8.42 8.34 1x59A1 LYS 44 HA -0.00 0.04 0.55 -0.75 4.32 4.15 1x59A1 LYS 44 HB2 -0.00 0.05 0.20 -0.04 1.87 2.08 1x59A1 LYS 44 HB3 -0.00 -0.02 0.04 -0.04 1.79 1.76 1x59A1 LYS 44 HG2 -0.00 0.00 0.04 -0.04 1.46 1.46 1x59A1 LYS 44 HG3 -0.00 0.01 0.03 -0.04 1.46 1.46 1x59A1 LYS 44 HD2 -0.00 0.00 -0.06 -0.04 1.69 1.59 1x59A1 LYS 44 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.61 1x59A1 LYS 44 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 1x59A1 LYS 44 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.89 1x59A1 LEU 45 H -0.00 0.42 -0.30 -0.55 8.37 7.94 1x59A1 LEU 45 HA -0.00 -0.01 0.44 -0.75 4.35 4.02 1x59A1 LEU 45 HB2 -0.00 0.04 0.09 -0.04 1.64 1.73 1x59A1 LEU 45 HB3 -0.00 0.11 0.21 -0.04 1.64 1.92 1x59A1 LEU 45 HG -0.00 0.02 -0.15 -0.04 1.64 1.46 1x59A1 LEU 45 HD13 -0.00 -0.04 0.07 -0.04 0.93 0.92 1x59A1 LEU 45 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 1x59A1 LEU 46 H -0.00 0.39 -0.38 -0.55 8.37 7.84 1x59A1 LEU 46 HA -0.01 0.01 0.59 -0.75 4.35 4.19 1x59A1 LEU 46 HB2 -0.00 0.11 0.25 -0.04 1.64 1.95 1x59A1 LEU 46 HB3 -0.01 -0.03 -0.02 -0.04 1.64 1.55 1x59A1 LEU 46 HG -0.00 0.08 0.02 -0.04 1.64 1.69 1x59A1 LEU 46 HD13 -0.00 -0.02 -0.00 -0.04 0.93 0.86 1x59A1 LEU 46 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.84 1x59A1 LYS 47 H -0.01 0.70 0.06 -0.55 8.42 8.62 1x59A1 LYS 47 HA -0.01 0.01 0.36 -0.75 4.32 3.92 1x59A1 LYS 47 HB2 -0.00 0.01 0.23 -0.04 1.87 2.06 1x59A1 LYS 47 HB3 -0.01 0.05 0.01 -0.04 1.79 1.80 1x59A1 LYS 47 HG2 -0.01 -0.01 0.05 -0.04 1.46 1.45 1x59A1 LYS 47 HG3 -0.01 0.04 0.07 -0.04 1.46 1.52 1x59A1 LYS 47 HD2 -0.00 -0.07 -0.11 -0.04 1.69 1.47 1x59A1 LYS 47 HD3 -0.00 0.10 -0.02 -0.04 1.68 1.71 1x59A1 LYS 47 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 1x59A1 LYS 47 HE3 -0.00 -0.06 -0.02 -0.04 2.99 2.87 1x59A1 LEU 48 H -0.01 0.62 -0.07 -0.55 8.37 8.36 1x59A1 LEU 48 HA -0.01 0.06 0.34 -0.75 4.35 3.99 1x59A1 LEU 48 HB2 -0.00 0.13 0.13 -0.04 1.64 1.85 1x59A1 LEU 48 HB3 -0.00 -0.06 -0.03 -0.04 1.64 1.50 1x59A1 LEU 48 HG -0.00 0.02 0.03 -0.04 1.64 1.65 1x59A1 LEU 48 HD13 -0.00 -0.02 -0.13 -0.04 0.93 0.73 1x59A1 LEU 48 HD23 -0.00 0.00 0.02 -0.04 0.89 0.86 1x59A1 LYS 49 H -0.01 0.44 -0.17 -0.55 8.42 8.14 1x59A1 LYS 49 HA -0.01 -0.06 0.42 -0.75 4.32 3.91 1x59A1 LYS 49 HB2 -0.01 0.18 0.22 -0.04 1.87 2.23 1x59A1 LYS 49 HB3 -0.01 -0.09 0.07 -0.04 1.79 1.72 1x59A1 LYS 49 HG2 -0.01 -0.11 0.08 -0.04 1.46 1.39 1x59A1 LYS 49 HG3 -0.01 0.14 0.17 -0.04 1.46 1.73 1x59A1 LYS 49 HD2 -0.00 0.01 0.04 -0.04 1.69 1.69 1x59A1 LYS 49 HD3 -0.01 0.00 0.05 -0.04 1.68 1.68 1x59A1 LYS 49 HE2 -0.01 -0.05 0.03 -0.04 2.99 2.93 1x59A1 LYS 49 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.94 1x59A1 ALA 50 H -0.01 0.60 -0.33 -0.55 8.40 8.12 1x59A1 ALA 50 HA -0.02 -0.04 0.45 -0.75 4.34 3.98 1x59A1 ALA 50 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 1x59A1 GLN 51 H -0.01 0.45 -0.48 -0.55 8.47 7.89 1x59A1 GLN 51 HA -0.01 0.09 0.78 -0.75 4.36 4.46 1x59A1 GLN 51 HB2 -0.01 0.10 0.16 -0.04 2.15 2.36 1x59A1 GLN 51 HB3 -0.01 -0.09 0.03 -0.04 2.02 1.91 1x59A1 GLN 51 HG2 -0.01 -0.00 -0.05 -0.04 2.40 2.29 1x59A1 GLN 51 HG3 -0.01 0.12 -0.05 -0.04 2.39 2.41 1x59A1 GLN 51 HE21 -0.01 -0.01 0.03 -0.04 6.97 6.95 1x59A1 GLN 51 HE22 -0.00 0.03 0.14 -0.04 7.69 7.81 1x59A1 LEU 52 H -0.01 0.33 0.10 -0.55 8.37 8.24 1x59A1 LEU 52 HA -0.01 -0.03 0.51 -0.75 4.35 4.06 1x59A1 LEU 52 HB2 -0.01 0.09 0.17 -0.04 1.64 1.85 1x59A1 LEU 52 HB3 -0.01 -0.02 -0.06 -0.04 1.64 1.52 1x59A1 LEU 52 HG -0.01 -0.06 -0.04 -0.04 1.64 1.50 1x59A1 LEU 52 HD13 -0.00 -0.02 -0.00 -0.04 0.93 0.86 1x59A1 LEU 52 HD23 -0.01 0.00 -0.13 -0.04 0.89 0.72 1x59A1 GLY 53 H -0.01 0.59 -0.01 -0.55 8.43 8.45 1x59A1 GLY 53 HA2 -0.02 0.03 0.27 -0.51 4.01 3.78 1x59A1 GLY 53 HA3 -0.01 0.08 0.71 -0.51 4.01 4.28 1x59A1 PRO 54 HA -0.01 0.04 0.34 -0.51 4.44 4.30 1x59A1 PRO 54 HB2 -0.01 0.07 0.06 -0.04 2.28 2.35 1x59A1 PRO 54 HB3 -0.01 -0.00 0.07 -0.04 2.02 2.04 1x59A1 PRO 54 HG2 -0.02 0.04 -0.08 -0.04 2.03 1.93 1x59A1 PRO 54 HG3 -0.02 0.03 -0.03 -0.04 2.03 1.97 1x59A1 PRO 54 HD2 -0.02 0.09 0.12 -0.04 3.68 3.82 1x59A1 PRO 54 HD3 -0.02 0.26 0.05 -0.04 3.65 3.90 1x59A1 ASP 55 H -0.01 0.06 0.15 -0.55 8.40 8.06 1x59A1 ASP 55 HA -0.01 0.10 0.50 -0.75 4.63 4.47 1x59A1 ASP 55 HB2 -0.00 -0.01 0.01 -0.04 2.71 2.66 1x59A1 ASP 55 HB3 -0.00 -0.01 -0.01 -0.04 2.70 2.63 1x59A1 GLU 56 H -0.01 0.13 0.09 -0.55 8.60 8.27 1x59A1 GLU 56 HA -0.01 0.17 0.26 -0.75 4.29 3.95 1x59A1 GLU 56 HB2 -0.00 -0.03 0.18 -0.04 2.09 2.20 1x59A1 GLU 56 HB3 0.00 -0.03 0.07 -0.04 1.99 1.99 1x59A1 GLU 56 HG2 -0.02 0.07 -0.04 -0.04 2.34 2.31 1x59A1 GLU 56 HG3 -0.01 0.03 0.05 -0.04 2.34 2.37 1x59A1 SER 57 H -0.00 0.58 0.10 -0.55 8.46 8.60 1x59A1 SER 57 HA 0.00 0.01 0.56 -0.75 4.49 4.31 1x59A1 SER 57 HB2 -0.00 0.06 0.19 -0.04 3.95 4.15 1x59A1 SER 57 HB3 0.00 -0.02 0.09 -0.04 3.93 3.96 1x59A1 LYS 58 H 0.01 0.42 0.16 -0.55 8.42 8.46 1x59A1 LYS 58 HA 0.02 -0.06 0.35 -0.75 4.32 3.87 1x59A1 LYS 58 HB2 0.01 -0.07 -0.06 -0.04 1.87 1.71 1x59A1 LYS 58 HB3 0.01 0.17 0.14 -0.04 1.79 2.08 1x59A1 LYS 58 HG2 0.02 -0.01 0.10 -0.04 1.46 1.53 1x59A1 LYS 58 HG3 0.02 -0.05 0.10 -0.04 1.46 1.48 1x59A1 LYS 58 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1x59A1 LYS 58 HD3 0.02 0.05 0.01 -0.04 1.68 1.71 1x59A1 LYS 58 HE2 0.02 -0.02 0.02 -0.04 2.99 2.96 1x59A1 LYS 58 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 1x59A1 GLN 59 H 0.04 0.03 0.08 -0.55 8.47 8.07 1x59A1 GLN 59 HA 0.05 0.05 0.30 -0.75 4.36 4.01 1x59A1 GLN 59 HB2 0.19 -0.06 0.05 -0.04 2.15 2.28 1x59A1 GLN 59 HB3 0.09 0.00 0.08 -0.04 2.02 2.16 1x59A1 GLN 59 HG2 0.07 0.07 -0.17 -0.04 2.40 2.33 1x59A1 GLN 59 HG3 0.07 0.02 -0.04 -0.04 2.39 2.39 1x59A1 GLN 59 HE21 0.03 0.03 -0.02 -0.04 6.97 6.97 1x59A1 GLN 59 HE22 0.02 -0.00 0.02 -0.04 7.69 7.69 1x59A1 LYS 60 H 0.12 0.01 0.06 -0.55 8.42 8.05 1x59A1 LYS 60 HA 0.06 0.20 0.77 -0.75 4.32 4.59 1x59A1 LYS 60 HB2 -0.01 0.05 -0.08 -0.04 1.87 1.79 1x59A1 LYS 60 HB3 -0.01 -0.12 0.09 -0.04 1.79 1.71 1x59A1 LYS 60 HG2 0.01 -0.07 0.03 -0.04 1.46 1.40 1x59A1 LYS 60 HG3 0.02 0.18 0.05 -0.04 1.46 1.66 1x59A1 LYS 60 HD2 -0.01 0.12 -0.08 -0.04 1.69 1.69 1x59A1 LYS 60 HD3 -0.01 -0.04 -0.01 -0.04 1.68 1.57 1x59A1 LYS 60 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 1x59A1 LYS 60 HE3 0.00 -0.06 0.00 -0.04 2.99 2.90 1x59A1 PHE 61 H -0.07 0.13 0.15 -0.55 8.34 8.00 1x59A1 PHE 61 HA 0.00 0.07 0.25 -0.75 4.62 4.19 1x59A1 PHE 61 HB2 0.00 0.05 -0.18 -0.04 3.15 2.98 1x59A1 PHE 61 HB3 0.00 0.02 0.19 -0.04 3.06 3.23 1x59A1 PHE 61 HD2 0.00 -0.04 -0.02 -0.04 7.28 7.17 1x59A1 PHE 61 HE2 0.00 0.00 0.00 -0.04 7.38 7.34 1x59A1 PHE 61 HZ 0.00 0.01 0.00 -0.04 7.32 7.29 1x59A1 VAL 62 H 0.03 -0.02 -0.35 -0.55 8.24 7.35 1x59A1 VAL 62 HA 0.05 0.03 0.61 -0.75 4.13 4.07 1x59A1 VAL 62 HB 0.00 -0.02 0.08 -0.04 2.12 2.14 1x59A1 VAL 62 HG13 0.01 0.06 -0.02 -0.04 0.97 0.98 1x59A1 VAL 62 HG23 0.02 -0.01 -0.01 -0.04 0.95 0.92 1x59A1 LEU 63 H 0.04 0.06 0.17 -0.55 8.37 8.09 1x59A1 LEU 63 HA 0.03 0.08 0.43 -0.75 4.35 4.14 1x59A1 LEU 63 HB2 0.03 -0.03 0.09 -0.04 1.64 1.69 1x59A1 LEU 63 HB3 0.02 0.05 0.11 -0.04 1.64 1.78 1x59A1 LEU 63 HG 0.06 0.01 0.05 -0.04 1.64 1.73 1x59A1 LEU 63 HD13 0.06 0.03 0.08 -0.04 0.93 1.06 1x59A1 LEU 63 HD23 0.03 -0.00 0.04 -0.04 0.89 0.92 1x59A1 LYS 64 H 0.01 0.21 0.20 -0.55 8.42 8.29 1x59A1 LYS 64 HA 0.00 0.13 0.65 -0.75 4.32 4.34 1x59A1 LYS 64 HB2 -0.00 -0.07 0.14 -0.04 1.87 1.90 1x59A1 LYS 64 HB3 -0.01 0.11 0.00 -0.04 1.79 1.85 1x59A1 LYS 64 HG2 -0.01 0.02 -0.05 -0.04 1.46 1.38 1x59A1 LYS 64 HG3 0.00 -0.00 0.03 -0.04 1.46 1.45 1x59A1 LYS 64 HD2 -0.01 -0.04 0.06 -0.04 1.69 1.66 1x59A1 LYS 64 HD3 -0.01 0.02 0.02 -0.04 1.68 1.66 1x59A1 LYS 64 HE2 -0.03 0.04 -0.00 -0.04 2.99 2.96 1x59A1 LYS 64 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 1x59A1 THR 65 H 0.00 0.10 0.13 -0.55 8.28 7.97 1x59A1 THR 65 HA 0.00 0.12 0.51 -0.75 4.39 4.27 1x59A1 THR 65 HB 0.00 0.08 -0.01 -0.04 4.32 4.35 1x59A1 THR 65 HG23 0.00 0.01 0.05 -0.04 1.22 1.24 1x59A1 PRO 66 HA 0.00 0.09 0.30 -0.51 4.44 4.33 1x59A1 PRO 66 HB2 0.00 0.06 0.10 -0.04 2.28 2.39 1x59A1 PRO 66 HB3 0.00 0.02 0.09 -0.04 2.02 2.10 1x59A1 PRO 66 HG2 0.00 0.06 0.10 -0.04 2.03 2.15 1x59A1 PRO 66 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 1x59A1 PRO 66 HD2 0.00 0.08 0.14 -0.04 3.68 3.86 1x59A1 PRO 66 HD3 0.00 0.14 0.19 -0.04 3.65 3.94 1x59A1 LYS 67 H 0.00 0.38 0.32 -0.55 8.42 8.56 1x59A1 LYS 67 HA -0.00 -0.00 0.32 -0.75 4.32 3.88 1x59A1 LYS 67 HB2 0.00 0.11 -0.09 -0.04 1.87 1.84 1x59A1 LYS 67 HB3 -0.00 0.01 0.14 -0.04 1.79 1.90 1x59A1 LYS 67 HG2 -0.00 0.02 0.04 -0.04 1.46 1.48 1x59A1 LYS 67 HG3 0.00 -0.04 0.01 -0.04 1.46 1.39 1x59A1 LYS 67 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1x59A1 LYS 67 HD3 0.00 0.00 -0.07 -0.04 1.68 1.57 1x59A1 LYS 67 HE2 0.00 0.03 -0.00 -0.04 2.99 2.98 1x59A1 LYS 67 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 1x59A1 SER 68 H -0.00 0.10 -0.32 -0.55 8.46 7.69 1x59A1 SER 68 HA -0.00 0.12 0.17 -0.75 4.49 4.03 1x59A1 SER 68 HB2 -0.00 0.04 -0.05 -0.04 3.95 3.90 1x59A1 SER 68 HB3 -0.00 -0.05 -0.05 -0.04 3.93 3.78 1x59A1 GLY 69 H -0.00 -0.04 -0.31 -0.55 8.43 7.53 1x59A1 GLY 69 HA2 -0.00 0.01 0.17 -0.51 4.01 3.68 1x59A1 GLY 69 HA3 -0.00 0.06 0.34 -0.51 4.01 3.90 1x59A1 PRO 70 HA -0.00 0.04 0.35 -0.51 4.44 4.31 1x59A1 PRO 70 HB2 -0.00 0.08 0.08 -0.04 2.28 2.39 1x59A1 PRO 70 HB3 -0.00 -0.03 0.02 -0.04 2.02 1.97 1x59A1 PRO 70 HG2 -0.01 0.08 0.10 -0.04 2.03 2.17 1x59A1 PRO 70 HG3 -0.00 -0.02 0.03 -0.04 2.03 2.00 1x59A1 PRO 70 HD2 -0.01 0.07 0.05 -0.04 3.68 3.75 1x59A1 PRO 70 HD3 -0.00 -0.04 -0.12 -0.04 3.65 3.44 1x59A1 SER 71 H -0.00 0.14 0.25 -0.55 8.46 8.30 1x59A1 SER 71 HA -0.00 0.16 0.62 -0.75 4.49 4.51 1x59A1 SER 71 HB2 -0.00 0.09 0.11 -0.04 3.95 4.10 1x59A1 SER 71 HB3 -0.00 -0.02 0.14 -0.04 3.93 4.01 1x59A1 SER 72 H -0.00 0.34 0.18 -0.55 8.46 8.43 1x59A1 SER 72 HA -0.00 0.07 0.31 -0.75 4.49 4.11 1x59A1 SER 72 HB2 -0.00 0.19 -0.03 -0.04 3.95 4.06 1x59A1 SER 72 HB3 -0.00 -0.00 -0.14 -0.04 3.93 3.74 1x59A1 GLY 73 H -0.00 0.31 0.03 -0.55 8.43 8.21 1x59A1 GLY 73 HA2 -0.00 0.07 0.12 -0.51 4.01 3.69 1x59A1 GLY 73 HA3 -0.00 0.20 0.54 -0.51 4.01 4.24