============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 3 0.900 18.831 33.166 21.241 -99.200 -91.000 PHE 14 1.000 27.968 17.979 25.830 -99.200 -91.000 TYR 44 0.840 34.762 16.980 18.351 -99.200 -91.000 TRP 66 1.040 29.650 16.582 36.353 -99.200 -91.000 TRP6 66 1.020 29.714 18.713 35.353 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cf7A1 SER 16 HA 0.04 0.01 0.24 -0.75 4.49 4.02 1cf7A1 SER 16 HB2 0.02 0.05 0.07 -0.04 3.95 4.04 1cf7A1 SER 16 HB3 0.02 0.01 0.02 -0.04 3.93 3.93 1cf7A1 ARG 17 H 0.03 0.29 0.09 -0.55 8.46 8.32 1cf7A1 ARG 17 HA 0.02 0.05 0.30 -0.75 4.34 3.95 1cf7A1 ARG 17 HB2 0.02 0.03 0.14 -0.04 1.90 2.05 1cf7A1 ARG 17 HB3 0.03 0.02 0.01 -0.04 1.80 1.82 1cf7A1 ARG 17 HG2 0.01 -0.00 0.16 -0.04 1.67 1.79 1cf7A1 ARG 17 HG3 0.01 0.01 0.08 -0.04 1.67 1.73 1cf7A1 ARG 17 HD2 0.01 0.01 0.03 -0.04 3.22 3.23 1cf7A1 ARG 17 HD3 0.01 -0.01 0.01 -0.04 3.22 3.20 1cf7A1 HIS 18 H 0.13 0.12 -1.04 -0.55 8.41 7.06 1cf7A1 HIS 18 HA 0.00 0.14 0.71 -0.75 4.63 4.73 1cf7A1 HIS 18 HB2 0.00 0.01 -0.04 -0.04 3.26 3.20 1cf7A1 HIS 18 HB3 0.00 0.04 -0.03 -0.04 3.20 3.17 1cf7A1 HIS 18 HD2 0.00 0.01 -0.00 -0.04 6.97 6.93 1cf7A1 HIS 18 HE1 0.00 0.01 -0.03 -0.04 7.75 7.69 1cf7A1 GLU 19 H 0.08 0.74 0.17 -0.55 8.60 9.05 1cf7A1 GLU 19 HA 0.06 0.05 0.48 -0.75 4.29 4.12 1cf7A1 GLU 19 HB2 0.02 0.02 -0.02 -0.04 2.09 2.08 1cf7A1 GLU 19 HB3 0.03 -0.02 0.12 -0.04 1.99 2.08 1cf7A1 GLU 19 HG2 0.05 0.43 0.29 -0.04 2.34 3.08 1cf7A1 GLU 19 HG3 0.04 -0.02 0.08 -0.04 2.34 2.40 1cf7A1 LYS 20 H -0.01 0.12 -0.54 -0.55 8.42 7.44 1cf7A1 LYS 20 HA -0.02 0.20 0.74 -0.75 4.32 4.48 1cf7A1 LYS 20 HB2 -0.01 0.01 0.05 -0.04 1.87 1.89 1cf7A1 LYS 20 HB3 -0.01 -0.01 0.13 -0.04 1.79 1.86 1cf7A1 LYS 20 HG2 -0.00 0.06 -0.10 -0.04 1.46 1.38 1cf7A1 LYS 20 HG3 0.00 -0.05 -0.20 -0.04 1.46 1.17 1cf7A1 LYS 20 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 1cf7A1 LYS 20 HD3 0.01 0.02 -0.05 -0.04 1.68 1.62 1cf7A1 LYS 20 HE2 0.01 0.00 -0.14 -0.04 2.99 2.82 1cf7A1 LYS 20 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.91 1cf7A1 SER 21 H -0.11 0.31 -0.47 -0.55 8.46 7.64 1cf7A1 SER 21 HA -0.07 0.23 0.91 -0.75 4.49 4.80 1cf7A1 SER 21 HB2 -0.14 -0.06 0.10 -0.04 3.95 3.81 1cf7A1 SER 21 HB3 -0.28 0.18 0.09 -0.04 3.93 3.88 1cf7A1 LEU 22 H -0.05 0.25 0.17 -0.55 8.37 8.19 1cf7A1 LEU 22 HA -0.03 0.09 0.32 -0.75 4.35 3.97 1cf7A1 LEU 22 HB2 -0.03 0.04 0.18 -0.04 1.64 1.79 1cf7A1 LEU 22 HB3 -0.03 0.03 0.01 -0.04 1.64 1.61 1cf7A1 LEU 22 HG -0.02 0.02 0.04 -0.04 1.64 1.64 1cf7A1 LEU 22 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.85 1cf7A1 LEU 22 HD23 -0.05 -0.00 -0.05 -0.04 0.89 0.75 1cf7A1 GLY 23 H -0.05 0.09 -0.24 -0.55 8.43 7.68 1cf7A1 GLY 23 HA2 -0.02 0.07 0.29 -0.51 4.01 3.84 1cf7A1 GLY 23 HA3 -0.04 0.09 0.23 -0.51 4.01 3.77 1cf7A1 LEU 24 H -0.08 0.22 -0.26 -0.55 8.37 7.70 1cf7A1 LEU 24 HA -0.01 0.05 0.52 -0.75 4.35 4.16 1cf7A1 LEU 24 HB2 -0.08 0.05 0.17 -0.04 1.64 1.74 1cf7A1 LEU 24 HB3 -0.02 0.04 0.02 -0.04 1.64 1.64 1cf7A1 LEU 24 HG 0.02 -0.02 0.05 -0.04 1.64 1.65 1cf7A1 LEU 24 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 1cf7A1 LEU 24 HD23 -0.00 0.08 0.09 -0.04 0.89 1.01 1cf7A1 LEU 25 H -0.02 0.47 -0.06 -0.55 8.37 8.22 1cf7A1 LEU 25 HA 0.02 0.01 0.29 -0.75 4.35 3.92 1cf7A1 LEU 25 HB2 -0.01 0.14 0.14 -0.04 1.64 1.86 1cf7A1 LEU 25 HB3 0.02 -0.06 -0.05 -0.04 1.64 1.50 1cf7A1 LEU 25 HG -0.01 0.06 -0.06 -0.04 1.64 1.58 1cf7A1 LEU 25 HD13 -0.01 -0.03 -0.09 -0.04 0.93 0.76 1cf7A1 LEU 25 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 1cf7A1 THR 26 H -0.00 0.56 -0.40 -0.55 8.28 7.89 1cf7A1 THR 26 HA 0.02 -0.04 0.37 -0.75 4.39 3.99 1cf7A1 THR 26 HB 0.00 0.26 0.19 -0.04 4.32 4.74 1cf7A1 THR 26 HG23 0.01 -0.02 -0.12 -0.04 1.22 1.05 1cf7A1 THR 27 H 0.02 0.55 0.02 -0.55 8.28 8.33 1cf7A1 THR 27 HA 0.03 -0.03 0.34 -0.75 4.39 3.97 1cf7A1 THR 27 HB 0.02 0.12 0.16 -0.04 4.32 4.57 1cf7A1 THR 27 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.10 1cf7A1 LYS 28 H 0.04 0.46 -0.31 -0.55 8.42 8.05 1cf7A1 LYS 28 HA 0.00 0.01 0.46 -0.75 4.32 4.04 1cf7A1 LYS 28 HB2 0.04 0.13 0.13 -0.04 1.87 2.13 1cf7A1 LYS 28 HB3 0.01 -0.02 0.00 -0.04 1.79 1.73 1cf7A1 LYS 28 HG2 0.01 -0.03 0.00 -0.04 1.46 1.39 1cf7A1 LYS 28 HG3 0.02 0.13 -0.03 -0.04 1.46 1.54 1cf7A1 LYS 28 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.61 1cf7A1 LYS 28 HD3 0.00 0.04 0.02 -0.04 1.68 1.70 1cf7A1 LYS 28 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1cf7A1 LYS 28 HE3 0.01 -0.02 -0.12 -0.04 2.99 2.81 1cf7A1 PHE 29 H 0.17 0.68 0.04 -0.55 8.34 8.68 1cf7A1 PHE 29 HA -0.03 -0.07 0.34 -0.75 4.62 4.11 1cf7A1 PHE 29 HB2 -0.02 0.05 0.13 -0.04 3.15 3.27 1cf7A1 PHE 29 HB3 -0.01 0.13 0.15 -0.04 3.06 3.30 1cf7A1 PHE 29 HD2 -0.01 0.04 -0.18 -0.04 7.28 7.09 1cf7A1 PHE 29 HE2 0.01 -0.01 -0.09 -0.04 7.38 7.24 1cf7A1 PHE 29 HZ 0.01 -0.03 -0.11 -0.04 7.32 7.15 1cf7A1 VAL 30 H 0.14 0.63 -0.27 -0.55 8.24 8.19 1cf7A1 VAL 30 HA 0.06 -0.01 0.37 -0.75 4.13 3.79 1cf7A1 VAL 30 HB 0.03 0.12 0.12 -0.04 2.12 2.35 1cf7A1 VAL 30 HG13 -0.08 -0.01 -0.21 -0.04 0.97 0.64 1cf7A1 VAL 30 HG23 0.05 -0.02 -0.03 -0.04 0.95 0.91 1cf7A1 SER 31 H -0.02 0.55 -0.00 -0.55 8.46 8.44 1cf7A1 SER 31 HA -0.08 0.00 0.39 -0.75 4.49 4.05 1cf7A1 SER 31 HB2 -0.04 0.06 0.19 -0.04 3.95 4.12 1cf7A1 SER 31 HB3 -0.05 -0.05 0.02 -0.04 3.93 3.82 1cf7A1 LEU 32 H -0.09 0.80 -0.11 -0.55 8.37 8.42 1cf7A1 LEU 32 HA -0.11 -0.05 0.33 -0.75 4.35 3.77 1cf7A1 LEU 32 HB2 -0.15 0.18 0.07 -0.04 1.64 1.69 1cf7A1 LEU 32 HB3 -0.32 0.04 0.04 -0.04 1.64 1.36 1cf7A1 LEU 32 HG -0.10 0.00 -0.01 -0.04 1.64 1.50 1cf7A1 LEU 32 HD13 -0.16 -0.02 -0.08 -0.04 0.93 0.62 1cf7A1 LEU 32 HD23 -0.13 -0.02 -0.00 -0.04 0.89 0.69 1cf7A1 LEU 33 H -0.23 0.66 -0.21 -0.55 8.37 8.05 1cf7A1 LEU 33 HA -0.19 -0.07 0.34 -0.75 4.35 3.68 1cf7A1 LEU 33 HB2 -0.19 0.01 0.12 -0.04 1.64 1.54 1cf7A1 LEU 33 HB3 -0.16 0.17 0.30 -0.04 1.64 1.91 1cf7A1 LEU 33 HG -0.24 0.04 -0.15 -0.04 1.64 1.25 1cf7A1 LEU 33 HD13 0.10 -0.02 -0.09 -0.04 0.93 0.88 1cf7A1 LEU 33 HD23 0.26 -0.03 -0.05 -0.04 0.89 1.02 1cf7A1 GLN 34 H -0.21 0.63 0.09 -0.55 8.47 8.43 1cf7A1 GLN 34 HA -0.26 -0.01 0.22 -0.75 4.36 3.56 1cf7A1 GLN 34 HB2 -0.19 -0.06 0.05 -0.04 2.15 1.91 1cf7A1 GLN 34 HB3 -0.32 -0.07 0.08 -0.04 2.02 1.67 1cf7A1 GLN 34 HG2 -0.15 0.26 0.13 -0.04 2.40 2.59 1cf7A1 GLN 34 HG3 -0.12 0.05 -0.08 -0.04 2.39 2.20 1cf7A1 GLN 34 HE21 -0.07 -0.05 -0.05 -0.04 6.97 6.76 1cf7A1 GLN 34 HE22 -0.08 -0.04 -0.03 -0.04 7.69 7.50 1cf7A1 GLU 35 H -0.12 0.39 -0.67 -0.55 8.60 7.66 1cf7A1 GLU 35 HA -0.07 -0.03 0.54 -0.75 4.29 3.97 1cf7A1 GLU 35 HB2 -0.07 0.02 0.06 -0.04 2.09 2.06 1cf7A1 GLU 35 HB3 -0.08 0.05 0.20 -0.04 1.99 2.12 1cf7A1 GLU 35 HG2 -0.05 -0.07 -0.00 -0.04 2.34 2.18 1cf7A1 GLU 35 HG3 -0.05 -0.05 -0.11 -0.04 2.34 2.10 1cf7A1 ALA 36 H -0.09 0.45 0.18 -0.55 8.40 8.39 1cf7A1 ALA 36 HA -0.04 -0.16 0.46 -0.75 4.34 3.84 1cf7A1 ALA 36 HB3 -0.06 -0.00 0.23 -0.04 1.41 1.54 1cf7A1 LYS 37 H -0.03 -0.03 0.32 -0.55 8.42 8.13 1cf7A1 LYS 37 HA -0.02 0.17 0.42 -0.75 4.32 4.13 1cf7A1 LYS 37 HB2 -0.02 0.09 0.23 -0.04 1.87 2.13 1cf7A1 LYS 37 HB3 -0.01 -0.06 0.11 -0.04 1.79 1.79 1cf7A1 LYS 37 HG2 0.00 -0.22 0.16 -0.04 1.46 1.36 1cf7A1 LYS 37 HG3 -0.01 0.12 0.11 -0.04 1.46 1.63 1cf7A1 LYS 37 HD2 -0.01 -0.04 0.06 -0.04 1.69 1.67 1cf7A1 LYS 37 HD3 -0.00 -0.01 0.06 -0.04 1.68 1.68 1cf7A1 LYS 37 HE2 -0.02 0.01 0.09 -0.04 2.99 3.03 1cf7A1 LYS 37 HE3 -0.01 -0.05 0.05 -0.04 2.99 2.94 1cf7A1 ASP 38 H 0.01 0.17 0.10 -0.55 8.40 8.13 1cf7A1 ASP 38 HA 0.02 0.01 0.41 -0.75 4.63 4.32 1cf7A1 ASP 38 HB2 0.01 0.24 0.65 -0.04 2.71 3.57 1cf7A1 ASP 38 HB3 0.02 -0.03 0.11 -0.04 2.70 2.76 1cf7A1 GLY 39 H 0.03 0.66 -0.91 -0.55 8.43 7.67 1cf7A1 GLY 39 HA2 0.11 0.09 0.24 -0.51 4.01 3.93 1cf7A1 GLY 39 HA3 0.13 0.18 0.83 -0.51 4.01 4.64 1cf7A1 VAL 40 H 0.03 0.13 0.03 -0.55 8.24 7.88 1cf7A1 VAL 40 HA 0.06 0.29 1.04 -0.75 4.13 4.76 1cf7A1 VAL 40 HB 0.02 -0.01 0.07 -0.04 2.12 2.16 1cf7A1 VAL 40 HG13 0.02 -0.03 -0.19 -0.04 0.97 0.73 1cf7A1 VAL 40 HG23 0.04 0.00 -0.19 -0.04 0.95 0.76 1cf7A1 LEU 41 H 0.04 0.58 0.41 -0.55 8.37 8.85 1cf7A1 LEU 41 HA -0.04 0.18 0.96 -0.75 4.35 4.70 1cf7A1 LEU 41 HB2 -0.01 0.12 -0.03 -0.04 1.64 1.68 1cf7A1 LEU 41 HB3 -0.03 -0.14 -0.06 -0.04 1.64 1.38 1cf7A1 LEU 41 HG -0.15 0.20 -0.01 -0.04 1.64 1.63 1cf7A1 LEU 41 HD13 -0.53 -0.02 -0.09 -0.04 0.93 0.26 1cf7A1 LEU 41 HD23 -0.16 -0.11 -0.02 -0.04 0.89 0.56 1cf7A1 ASP 42 H -0.04 0.20 0.18 -0.55 8.40 8.20 1cf7A1 ASP 42 HA 0.01 0.33 1.00 -0.75 4.63 5.22 1cf7A1 ASP 42 HB2 -0.01 0.11 0.12 -0.04 2.71 2.89 1cf7A1 ASP 42 HB3 -0.02 -0.14 0.29 -0.04 2.70 2.79 1cf7A1 LEU 43 H 0.03 0.64 0.13 -0.55 8.37 8.63 1cf7A1 LEU 43 HA 0.03 0.03 0.26 -0.75 4.35 3.91 1cf7A1 LEU 43 HB2 0.04 -0.01 0.05 -0.04 1.64 1.67 1cf7A1 LEU 43 HB3 -0.02 -0.02 0.04 -0.04 1.64 1.60 1cf7A1 LEU 43 HG 0.07 0.04 -0.46 -0.04 1.64 1.25 1cf7A1 LEU 43 HD13 0.08 -0.01 -0.08 -0.04 0.93 0.87 1cf7A1 LEU 43 HD23 0.14 0.00 -0.17 -0.04 0.89 0.82 1cf7A1 LYS 44 H 0.01 0.14 -0.46 -0.55 8.42 7.55 1cf7A1 LYS 44 HA 0.00 0.08 0.52 -0.75 4.32 4.16 1cf7A1 LYS 44 HB2 0.00 0.00 0.07 -0.04 1.87 1.91 1cf7A1 LYS 44 HB3 0.00 0.04 -0.01 -0.04 1.79 1.79 1cf7A1 LYS 44 HG2 0.02 -0.05 0.03 -0.04 1.46 1.42 1cf7A1 LYS 44 HG3 0.02 0.06 0.02 -0.04 1.46 1.52 1cf7A1 LYS 44 HD2 0.01 0.03 0.02 -0.04 1.69 1.72 1cf7A1 LYS 44 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 1cf7A1 LYS 44 HE2 0.03 0.00 -0.00 -0.04 2.99 2.98 1cf7A1 LYS 44 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.94 1cf7A1 LEU 45 H -0.02 0.28 -0.00 -0.55 8.37 8.08 1cf7A1 LEU 45 HA -0.02 0.07 0.46 -0.75 4.35 4.10 1cf7A1 LEU 45 HB2 -0.03 0.01 0.16 -0.04 1.64 1.74 1cf7A1 LEU 45 HB3 -0.05 0.06 0.25 -0.04 1.64 1.86 1cf7A1 LEU 45 HG -0.07 0.01 -0.34 -0.04 1.64 1.20 1cf7A1 LEU 45 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.87 1cf7A1 LEU 45 HD23 -0.06 0.02 0.04 -0.04 0.89 0.84 1cf7A1 ALA 46 H -0.07 0.30 -0.04 -0.55 8.40 8.04 1cf7A1 ALA 46 HA -0.08 0.05 0.27 -0.75 4.34 3.83 1cf7A1 ALA 46 HB3 -0.11 0.03 -0.00 -0.04 1.41 1.28 1cf7A1 ALA 47 H -0.01 0.30 -0.49 -0.55 8.40 7.66 1cf7A1 ALA 47 HA -0.00 -0.05 0.28 -0.75 4.34 3.81 1cf7A1 ALA 47 HB3 -0.01 0.09 0.12 -0.04 1.41 1.57 1cf7A1 ASP 48 H -0.01 0.40 -0.16 -0.55 8.40 8.08 1cf7A1 ASP 48 HA -0.00 0.01 0.42 -0.75 4.63 4.31 1cf7A1 ASP 48 HB2 -0.01 -0.00 0.22 -0.04 2.71 2.87 1cf7A1 ASP 48 HB3 -0.01 -0.02 0.02 -0.04 2.70 2.65 1cf7A1 THR 49 H -0.02 0.44 0.07 -0.55 8.28 8.23 1cf7A1 THR 49 HA -0.02 -0.01 0.32 -0.75 4.39 3.93 1cf7A1 THR 49 HB -0.04 -0.00 -0.01 -0.04 4.32 4.22 1cf7A1 THR 49 HG23 -0.04 -0.01 -0.03 -0.04 1.22 1.10 1cf7A1 LEU 50 H -0.00 0.67 -0.72 -0.55 8.37 7.77 1cf7A1 LEU 50 HA 0.01 0.13 0.81 -0.75 4.35 4.53 1cf7A1 LEU 50 HB2 0.03 0.13 0.03 -0.04 1.64 1.79 1cf7A1 LEU 50 HB3 0.04 -0.11 0.16 -0.04 1.64 1.69 1cf7A1 LEU 50 HG 0.14 -0.10 -0.09 -0.04 1.64 1.54 1cf7A1 LEU 50 HD13 0.08 -0.03 0.00 -0.04 0.93 0.94 1cf7A1 LEU 50 HD23 -0.03 0.05 -0.23 -0.04 0.89 0.64 1cf7A1 ALA 51 H 0.00 0.34 -0.20 -0.55 8.40 8.00 1cf7A1 ALA 51 HA 0.00 0.03 0.32 -0.75 4.34 3.94 1cf7A1 ALA 51 HB3 0.00 0.04 0.00 -0.04 1.41 1.41 1cf7A1 VAL 52 H 0.00 0.31 -0.85 -0.55 8.24 7.16 1cf7A1 VAL 52 HA 0.00 0.07 0.28 -0.75 4.13 3.73 1cf7A1 ARG 53 H 0.00 0.25 -0.40 -0.55 8.46 7.76 1cf7A1 ARG 53 HA 0.00 0.12 0.36 -0.75 4.34 4.06 1cf7A1 GLN 54 H 0.01 0.04 -0.46 -0.55 8.47 7.52 1cf7A1 GLN 54 HA 0.02 0.03 0.23 -0.75 4.36 3.88 1cf7A1 GLN 54 HB2 0.01 0.43 0.48 -0.04 2.15 3.03 1cf7A1 GLN 54 HB3 0.02 -0.20 0.01 -0.04 2.02 1.81 1cf7A1 GLN 54 HG2 0.02 0.02 0.10 -0.04 2.40 2.50 1cf7A1 GLN 54 HG3 0.02 -0.13 0.08 -0.04 2.39 2.32 1cf7A1 GLN 54 HE21 0.01 0.07 -0.11 -0.04 6.97 6.90 1cf7A1 GLN 54 HE22 0.01 0.45 0.02 -0.04 7.69 8.12 1cf7A1 LYS 55 H 0.03 0.23 0.09 -0.55 8.42 8.20 1cf7A1 LYS 55 HA -0.03 0.06 0.36 -0.75 4.32 3.96 1cf7A1 LYS 55 HB2 0.06 0.03 0.16 -0.04 1.87 2.08 1cf7A1 LYS 55 HB3 0.15 0.04 -0.02 -0.04 1.79 1.92 1cf7A1 LYS 55 HG2 0.01 0.02 0.07 -0.04 1.46 1.52 1cf7A1 LYS 55 HG3 0.06 0.05 0.03 -0.04 1.46 1.56 1cf7A1 LYS 55 HD2 0.10 -0.00 -0.04 -0.04 1.69 1.70 1cf7A1 LYS 55 HD3 -0.15 -0.05 0.04 -0.04 1.68 1.47 1cf7A1 LYS 55 HE2 -0.01 0.08 -0.03 -0.04 2.99 2.99 1cf7A1 LYS 55 HE3 0.05 0.03 -0.02 -0.04 2.99 3.01 1cf7A1 ARG 56 H 0.09 0.12 -0.19 -0.55 8.46 7.92 1cf7A1 ARG 56 HA 0.27 0.02 0.31 -0.75 4.34 4.19 1cf7A1 ARG 56 HB2 0.07 0.02 0.06 -0.04 1.90 2.01 1cf7A1 ARG 56 HB3 0.05 0.02 0.00 -0.04 1.80 1.83 1cf7A1 ARG 56 HG2 0.04 0.05 -0.05 -0.04 1.67 1.67 1cf7A1 ARG 56 HG3 0.06 -0.00 -0.28 -0.04 1.67 1.41 1cf7A1 ARG 56 HD2 0.15 -0.07 0.08 -0.04 3.22 3.34 1cf7A1 ARG 56 HD3 0.05 0.02 0.01 -0.04 3.22 3.27 1cf7A1 ARG 57 H 0.02 0.35 -0.24 -0.55 8.46 8.05 1cf7A1 ARG 57 HA 0.01 -0.01 0.37 -0.75 4.34 3.95 1cf7A1 ARG 57 HB2 -0.01 0.15 0.04 -0.04 1.90 2.03 1cf7A1 ARG 57 HB3 -0.02 -0.04 -0.02 -0.04 1.80 1.68 1cf7A1 ARG 57 HG2 0.01 -0.01 -0.00 -0.04 1.67 1.62 1cf7A1 ARG 57 HG3 -0.00 0.05 -0.05 -0.04 1.67 1.62 1cf7A1 ARG 57 HD2 -0.00 0.06 -0.02 -0.04 3.22 3.21 1cf7A1 ARG 57 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.13 1cf7A1 ILE 58 H -0.10 0.65 -0.06 -0.55 8.25 8.18 1cf7A1 ILE 58 HA -0.13 0.02 0.39 -0.75 4.18 3.71 1cf7A1 ILE 58 HB -0.49 0.08 0.13 -0.04 1.89 1.58 1cf7A1 ILE 58 HG12 -0.07 0.05 0.06 -0.04 1.49 1.49 1cf7A1 ILE 58 HG13 -0.07 -0.00 0.03 -0.04 1.21 1.13 1cf7A1 ILE 58 HG23 -0.12 -0.02 -0.10 -0.04 0.93 0.65 1cf7A1 ILE 58 HD13 0.12 0.01 -0.09 -0.04 0.88 0.88 1cf7A1 TYR 59 H -0.23 0.41 -0.17 -0.55 8.29 7.75 1cf7A1 TYR 59 HA -0.03 -0.03 0.33 -0.75 4.56 4.08 1cf7A1 TYR 59 HB2 -0.01 0.19 0.08 -0.04 3.06 3.28 1cf7A1 TYR 59 HB3 -0.01 -0.03 0.04 -0.04 2.98 2.94 1cf7A1 TYR 59 HD2 0.00 0.03 -0.02 -0.04 7.15 7.12 1cf7A1 TYR 59 HE2 0.02 -0.05 -0.09 -0.04 6.85 6.69 1cf7A1 ASP 60 H 0.02 0.33 -0.39 -0.55 8.40 7.81 1cf7A1 ASP 60 HA 0.01 0.01 0.37 -0.75 4.63 4.27 1cf7A1 ASP 60 HB2 -0.03 0.26 0.20 -0.04 2.71 3.10 1cf7A1 ASP 60 HB3 -0.02 -0.06 0.00 -0.04 2.70 2.58 1cf7A1 ILE 61 H -0.14 0.40 -0.13 -0.55 8.25 7.83 1cf7A1 ILE 61 HA -0.14 0.03 0.36 -0.75 4.18 3.67 1cf7A1 ILE 61 HB -0.57 0.09 0.17 -0.04 1.89 1.55 1cf7A1 ILE 61 HG12 -0.15 -0.04 -0.04 -0.04 1.49 1.22 1cf7A1 ILE 61 HG13 -0.14 0.03 0.01 -0.04 1.21 1.07 1cf7A1 ILE 61 HG23 -0.60 -0.01 -0.17 -0.04 0.93 0.11 1cf7A1 ILE 61 HD13 -0.13 -0.01 -0.15 -0.04 0.88 0.55 1cf7A1 THR 62 H -0.23 0.54 0.03 -0.55 8.28 8.07 1cf7A1 THR 62 HA -0.12 0.00 0.25 -0.75 4.39 3.76 1cf7A1 THR 62 HB 0.03 -0.03 -0.08 -0.04 4.32 4.20 1cf7A1 THR 62 HG23 -0.04 0.02 -0.06 -0.04 1.22 1.09 1cf7A1 ASN 63 H 0.00 0.71 -0.22 -0.55 8.53 8.48 1cf7A1 ASN 63 HA 0.01 -0.01 0.32 -0.75 4.76 4.33 1cf7A1 ASN 63 HB2 0.01 0.09 0.10 -0.04 2.88 3.03 1cf7A1 ASN 63 HB3 0.00 -0.04 0.03 -0.04 2.79 2.74 1cf7A1 ASN 63 HD21 0.03 -0.09 -0.06 -0.04 7.03 6.87 1cf7A1 ASN 63 HD22 0.02 -0.02 -0.05 -0.04 7.74 7.65 1cf7A1 VAL 64 H -0.03 0.45 -0.16 -0.55 8.24 7.95 1cf7A1 VAL 64 HA -0.01 0.09 0.73 -0.75 4.13 4.19 1cf7A1 VAL 64 HB -0.01 -0.02 0.07 -0.04 2.12 2.12 1cf7A1 VAL 64 HG13 -0.03 0.05 0.15 -0.04 0.97 1.10 1cf7A1 VAL 64 HG23 -0.01 -0.01 -0.09 -0.04 0.95 0.81 1cf7A1 LEU 65 H -0.03 0.51 -0.03 -0.55 8.37 8.27 1cf7A1 LEU 65 HA 0.02 0.05 0.44 -0.75 4.35 4.10 1cf7A1 LEU 65 HB2 0.00 0.06 0.02 -0.04 1.64 1.68 1cf7A1 LEU 65 HB3 0.08 -0.04 -0.09 -0.04 1.64 1.54 1cf7A1 LEU 65 HG -0.02 0.07 -0.02 -0.04 1.64 1.62 1cf7A1 LEU 65 HD13 0.13 -0.01 -0.12 -0.04 0.93 0.89 1cf7A1 LEU 65 HD23 0.12 -0.00 -0.05 -0.04 0.89 0.92 1cf7A1 GLU 66 H -0.01 0.55 -0.32 -0.55 8.60 8.27 1cf7A1 GLU 66 HA -0.03 0.11 0.46 -0.75 4.29 4.08 1cf7A1 GLU 66 HB2 -0.00 0.10 0.08 -0.04 2.09 2.23 1cf7A1 GLU 66 HB3 -0.01 -0.03 -0.00 -0.04 1.99 1.91 1cf7A1 GLU 66 HG2 0.01 -0.08 -0.20 -0.04 2.34 2.03 1cf7A1 GLU 66 HG3 0.01 0.11 -0.06 -0.04 2.34 2.36 1cf7A1 GLY 67 H -0.01 0.45 -0.08 -0.55 8.43 8.24 1cf7A1 GLY 67 HA2 -0.01 0.02 0.41 -0.51 4.01 3.91 1cf7A1 GLY 67 HA3 -0.01 0.02 0.35 -0.51 4.01 3.86 1cf7A1 ILE 68 H -0.02 0.26 -0.40 -0.55 8.25 7.54 1cf7A1 ILE 68 HA -0.02 0.07 0.53 -0.75 4.18 4.00 1cf7A1 ILE 68 HB -0.02 0.03 0.12 -0.04 1.89 1.97 1cf7A1 ILE 68 HG12 -0.00 0.24 0.06 -0.04 1.49 1.75 1cf7A1 ILE 68 HG13 0.01 -0.07 0.00 -0.04 1.21 1.11 1cf7A1 ILE 68 HG23 -0.02 -0.02 -0.06 -0.04 0.93 0.79 1cf7A1 ILE 68 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.75 1cf7A1 GLY 69 H -0.05 0.19 -0.25 -0.55 8.43 7.77 1cf7A1 GLY 69 HA2 -0.08 0.11 0.38 -0.51 4.01 3.92 1cf7A1 GLY 69 HA3 -0.07 0.15 0.82 -0.51 4.01 4.40 1cf7A1 LEU 70 H -0.11 0.37 0.12 -0.55 8.37 8.20 1cf7A1 LEU 70 HA -0.44 0.14 0.72 -0.75 4.35 4.02 1cf7A1 LEU 70 HB2 -0.09 0.02 0.09 -0.04 1.64 1.61 1cf7A1 LEU 70 HB3 -0.61 -0.05 0.15 -0.04 1.64 1.08 1cf7A1 LEU 70 HG -0.04 0.00 -0.06 -0.04 1.64 1.50 1cf7A1 LEU 70 HD13 0.21 -0.01 -0.00 -0.04 0.93 1.08 1cf7A1 LEU 70 HD23 -0.15 0.02 -0.10 -0.04 0.89 0.62 1cf7A1 ILE 71 H -0.15 0.27 -0.15 -0.55 8.25 7.67 1cf7A1 ILE 71 HA -0.17 0.27 0.71 -0.75 4.18 4.24 1cf7A1 ILE 71 HB 0.03 -0.10 -0.48 -0.04 1.89 1.30 1cf7A1 ILE 71 HG12 0.14 0.20 -0.24 -0.04 1.49 1.55 1cf7A1 ILE 71 HG13 0.27 0.03 0.03 -0.04 1.21 1.51 1cf7A1 ILE 71 HG23 0.05 -0.04 -0.34 -0.04 0.93 0.56 1cf7A1 ILE 71 HD13 0.33 -0.03 -0.19 -0.04 0.88 0.96 1cf7A1 GLU 72 H 0.02 0.34 0.18 -0.55 8.60 8.59 1cf7A1 GLU 72 HA -0.00 0.03 0.53 -0.75 4.29 4.09 1cf7A1 GLU 72 HB2 -0.01 0.04 -0.01 -0.04 2.09 2.07 1cf7A1 GLU 72 HB3 -0.04 0.14 -0.06 -0.04 1.99 1.98 1cf7A1 GLU 72 HG2 -0.05 0.16 -0.32 -0.04 2.34 2.08 1cf7A1 GLU 72 HG3 -0.00 -0.16 -0.14 -0.04 2.34 1.99 1cf7A1 LYS 73 H 0.02 0.15 0.14 -0.55 8.42 8.17 1cf7A1 LYS 73 HA 0.05 0.06 0.62 -0.75 4.32 4.30 1cf7A1 LYS 73 HB2 0.02 0.04 0.09 -0.04 1.87 1.98 1cf7A1 LYS 73 HB3 0.04 -0.02 -0.00 -0.04 1.79 1.76 1cf7A1 LYS 73 HG2 0.05 -0.02 -0.01 -0.04 1.46 1.44 1cf7A1 LYS 73 HG3 0.03 0.03 0.06 -0.04 1.46 1.53 1cf7A1 LYS 73 HD2 0.02 0.02 -0.02 -0.04 1.69 1.68 1cf7A1 LYS 73 HD3 0.05 -0.06 -0.03 -0.04 1.68 1.60 1cf7A1 LYS 73 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 1cf7A1 LYS 73 HE3 0.05 -0.02 -0.04 -0.04 2.99 2.93 1cf7A1 LYS 74 H 0.04 0.35 0.35 -0.55 8.42 8.60 1cf7A1 LYS 74 HA 0.02 0.22 0.85 -0.75 4.32 4.66 1cf7A1 LYS 74 HB2 0.04 -0.05 -0.09 -0.04 1.87 1.73 1cf7A1 LYS 74 HB3 0.03 -0.01 -0.16 -0.04 1.79 1.61 1cf7A1 LYS 74 HG2 0.02 -0.01 0.02 -0.04 1.46 1.45 1cf7A1 LYS 74 HG3 0.02 0.05 -0.04 -0.04 1.46 1.46 1cf7A1 LYS 74 HD2 0.02 0.02 -0.08 -0.04 1.69 1.61 1cf7A1 LYS 74 HD3 0.03 0.01 -0.15 -0.04 1.68 1.53 1cf7A1 LYS 74 HE2 0.02 -0.01 -0.12 -0.04 2.99 2.84 1cf7A1 LYS 74 HE3 0.02 -0.01 -0.11 -0.04 2.99 2.85 1cf7A1 SER 75 H 0.04 0.40 0.17 -0.55 8.46 8.52 1cf7A1 SER 75 HA 0.02 0.04 0.37 -0.75 4.49 4.17 1cf7A1 SER 75 HB2 0.02 -0.04 -0.15 -0.04 3.95 3.73 1cf7A1 SER 75 HB3 0.02 -0.01 0.01 -0.04 3.93 3.92 1cf7A1 LYS 76 H 0.03 0.14 0.11 -0.55 8.42 8.15 1cf7A1 LYS 76 HA 0.05 -0.03 0.37 -0.75 4.32 3.96 1cf7A1 LYS 76 HB2 0.04 0.00 0.08 -0.04 1.87 1.95 1cf7A1 LYS 76 HB3 0.03 0.04 0.15 -0.04 1.79 1.96 1cf7A1 LYS 76 HG2 0.02 -0.01 0.04 -0.04 1.46 1.47 1cf7A1 LYS 76 HG3 0.03 0.02 -0.12 -0.04 1.46 1.34 1cf7A1 LYS 76 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.65 1cf7A1 LYS 76 HD3 0.02 0.02 0.02 -0.04 1.68 1.69 1cf7A1 LYS 76 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1cf7A1 LYS 76 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 1cf7A1 ASN 77 H 0.08 0.11 0.21 -0.55 8.53 8.37 1cf7A1 ASN 77 HA 0.08 -0.04 0.37 -0.75 4.76 4.42 1cf7A1 ASN 77 HB2 0.04 0.31 0.00 -0.04 2.88 3.19 1cf7A1 ASN 77 HB3 0.04 -0.15 0.21 -0.04 2.79 2.85 1cf7A1 ASN 77 HD21 0.04 0.02 -0.07 -0.04 7.03 6.98 1cf7A1 ASN 77 HD22 0.03 0.08 -0.13 -0.04 7.74 7.68 1cf7A1 SER 78 H 0.06 0.32 -0.12 -0.55 8.46 8.18 1cf7A1 SER 78 HA 0.05 0.12 1.01 -0.75 4.49 4.92 1cf7A1 SER 78 HB2 0.03 0.01 -0.26 -0.04 3.95 3.69 1cf7A1 SER 78 HB3 0.03 0.01 0.02 -0.04 3.93 3.95 1cf7A1 ILE 79 H 0.06 0.60 0.40 -0.55 8.25 8.76 1cf7A1 ILE 79 HA 0.06 -0.05 1.02 -0.75 4.18 4.46 1cf7A1 ILE 79 HB 0.11 0.12 -0.02 -0.04 1.89 2.05 1cf7A1 ILE 79 HG12 0.23 -0.04 -0.14 -0.04 1.49 1.51 1cf7A1 ILE 79 HG13 0.14 -0.07 -0.04 -0.04 1.21 1.19 1cf7A1 ILE 79 HG23 0.09 -0.06 -0.30 -0.04 0.93 0.62 1cf7A1 ILE 79 HD13 0.19 0.01 -0.16 -0.04 0.88 0.87 1cf7A1 GLN 80 H 0.06 0.65 0.27 -0.55 8.47 8.90 1cf7A1 GLN 80 HA 0.11 0.32 1.06 -0.75 4.36 5.09 1cf7A1 GLN 80 HB2 0.05 -0.09 -0.08 -0.04 2.15 1.99 1cf7A1 GLN 80 HB3 0.03 -0.02 0.01 -0.04 2.02 2.00 1cf7A1 GLN 80 HG2 0.01 0.01 -0.21 -0.04 2.40 2.16 1cf7A1 GLN 80 HG3 0.06 0.27 -0.53 -0.04 2.39 2.15 1cf7A1 GLN 80 HE21 0.03 -0.05 -0.04 -0.04 6.97 6.86 1cf7A1 GLN 80 HE22 0.01 -0.01 -0.07 -0.04 7.69 7.58 1cf7A1 TRP 81 H 0.27 0.65 0.32 -0.55 7.97 8.65 1cf7A1 TRP 81 HA 0.04 -0.05 0.53 -0.75 4.62 4.39 1cf7A1 TRP 81 HB2 0.03 -0.03 0.09 -0.04 3.23 3.27 1cf7A1 TRP 81 HB3 0.01 -0.02 0.19 -0.04 3.23 3.38 1cf7A1 TRP 81 HD1 0.01 -0.02 -0.13 -0.04 7.22 7.04 1cf7A1 TRP 81 HE1 0.01 -0.05 -0.06 -0.04 10.20 10.07 1cf7A1 TRP 81 HE3 0.06 -0.06 0.01 -0.04 7.59 7.56 1cf7A1 TRP 81 HZ2 0.02 -0.04 -0.00 -0.04 7.44 7.38 1cf7A1 TRP 81 HZ3 0.05 -0.09 -0.03 -0.04 7.13 7.01 1cf7A1 TRP 81 HH2 0.02 -0.06 0.01 -0.04 7.19 7.12 1cf7A1 LYS 82 H -0.95 0.62 0.33 -0.55 8.42 7.87 1cf7A1 LYS 82 HA -0.76 0.09 0.01 -0.75 4.32 2.90 1cf7A1 LYS 82 HB2 -1.30 -0.06 -0.19 -0.04 1.87 0.27 1cf7A1 LYS 82 HB3 -0.33 0.14 0.13 -0.04 1.79 1.68 1cf7A1 LYS 82 HG2 -0.18 -0.05 0.01 -0.04 1.46 1.20 1cf7A1 LYS 82 HG3 -0.25 0.01 0.04 -0.04 1.46 1.22 1cf7A1 LYS 82 HD2 -0.61 0.07 0.11 -0.04 1.69 1.21 1cf7A1 LYS 82 HD3 -0.44 -0.05 0.03 -0.04 1.68 1.18 1cf7A1 LYS 82 HE2 -0.15 -0.03 0.01 -0.04 2.99 2.77 1cf7A1 LYS 82 HE3 -0.11 -0.06 0.01 -0.04 2.99 2.80