============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 14 0.840 -7.183 -4.718 -2.522 -99.200 -91.000 HIS 17 0.900 -9.788 -10.314 6.284 -99.200 -91.000 HIS 24 0.900 -2.950 -17.850 -2.392 -99.200 -91.000 HIS 33 0.900 6.257 -7.933 0.463 -99.200 -91.000 HIS 44 0.900 3.535 7.971 10.750 -99.200 -91.000 TYR 61 0.840 -8.730 6.626 -5.661 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpcA8 LEU 15 HA -0.03 0.06 0.22 -0.75 4.35 3.84 2jpcA8 LEU 15 HB3 -0.05 -0.11 0.11 -0.04 1.64 1.56 2jpcA8 LEU 15 HG -0.02 -0.00 -0.03 -0.04 1.64 1.54 2jpcA8 LEU 15 HD13 -0.02 0.02 0.01 -0.04 0.93 0.90 2jpcA8 LEU 15 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.81 2jpcA8 LEU 15 HB2 -0.03 0.06 0.08 -0.04 1.64 1.70 2jpcA8 ARG 16 H -0.10 0.19 0.13 -0.55 8.46 8.14 2jpcA8 ARG 16 HA -0.08 0.15 0.52 -0.75 4.34 4.18 2jpcA8 ARG 16 HB3 -0.64 0.02 -0.02 -0.04 1.80 1.12 2jpcA8 ARG 16 HG3 -0.01 0.03 0.06 -0.04 1.67 1.71 2jpcA8 ARG 16 HD3 -0.05 -0.10 -0.03 -0.04 3.22 3.00 2jpcA8 ARG 16 HB2 -0.22 0.02 0.18 -0.04 1.90 1.84 2jpcA8 ARG 16 HG2 -0.06 0.02 0.03 -0.04 1.67 1.63 2jpcA8 ARG 16 HD2 -0.01 0.05 -0.02 -0.04 3.22 3.20 2jpcA8 GLU 17 H -0.16 0.18 0.04 -0.55 8.60 8.11 2jpcA8 GLU 17 HA -0.08 0.11 0.52 -0.75 4.29 4.08 2jpcA8 GLU 17 HB3 -0.04 0.03 0.03 -0.04 1.99 1.97 2jpcA8 GLU 17 HG3 -0.07 -0.01 0.09 -0.04 2.34 2.30 2jpcA8 GLU 17 HB2 -0.08 0.05 0.03 -0.04 2.09 2.05 2jpcA8 GLU 17 HG2 -0.06 0.06 0.07 -0.04 2.34 2.37 2jpcA8 ARG 18 H -0.06 0.12 -0.55 -0.55 8.46 7.42 2jpcA8 ARG 18 HA -0.03 0.11 0.41 -0.75 4.34 4.08 2jpcA8 ARG 18 HB3 -0.02 0.02 -0.06 -0.04 1.80 1.69 2jpcA8 ARG 18 HG3 -0.03 0.14 -0.01 -0.04 1.67 1.73 2jpcA8 ARG 18 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2jpcA8 ARG 18 HB2 -0.03 0.09 0.05 -0.04 1.90 1.96 2jpcA8 ARG 18 HG2 -0.03 -0.04 -0.04 -0.04 1.67 1.52 2jpcA8 ARG 18 HD2 -0.02 0.02 0.00 -0.04 3.22 3.18 2jpcA8 GLN 19 H -0.04 0.51 -0.17 -0.55 8.47 8.23 2jpcA8 GLN 19 HA -0.02 0.08 0.43 -0.75 4.36 4.09 2jpcA8 GLN 19 HB3 -0.03 0.17 0.17 -0.04 2.02 2.29 2jpcA8 GLN 19 HG3 -0.03 -0.06 -0.32 -0.04 2.39 1.95 2jpcA8 GLN 19 HE21 -0.02 0.22 0.05 -0.04 6.97 7.17 2jpcA8 GLN 19 HE22 -0.01 -0.04 -0.01 -0.04 7.69 7.58 2jpcA8 GLN 19 HB2 -0.03 -0.02 0.07 -0.04 2.15 2.14 2jpcA8 GLN 19 HG2 -0.02 0.20 0.16 -0.04 2.40 2.69 2jpcA8 VAL 20 H -0.02 0.34 -0.31 -0.55 8.24 7.69 2jpcA8 VAL 20 HA -0.05 0.05 0.39 -0.75 4.13 3.77 2jpcA8 VAL 20 HB 0.02 0.06 0.06 -0.04 2.12 2.22 2jpcA8 VAL 20 HG13 0.03 -0.03 -0.02 -0.04 0.97 0.91 2jpcA8 VAL 20 HG23 0.08 -0.02 0.06 -0.04 0.95 1.03 2jpcA8 LEU 21 H -0.02 0.37 -0.47 -0.55 8.37 7.70 2jpcA8 LEU 21 HA 0.00 -0.02 0.41 -0.75 4.35 3.99 2jpcA8 LEU 21 HB3 -0.01 0.14 0.07 -0.04 1.64 1.80 2jpcA8 LEU 21 HG -0.01 0.02 -0.03 -0.04 1.64 1.57 2jpcA8 LEU 21 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.84 2jpcA8 LEU 21 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 2jpcA8 LEU 21 HB2 -0.01 0.18 0.15 -0.04 1.64 1.92 2jpcA8 LYS 22 H -0.02 0.30 -0.43 -0.55 8.42 7.72 2jpcA8 LYS 22 HA -0.00 0.06 0.38 -0.75 4.32 4.00 2jpcA8 LYS 22 HB3 -0.00 -0.03 -0.01 -0.04 1.79 1.71 2jpcA8 LYS 22 HG3 -0.01 0.11 0.02 -0.04 1.46 1.53 2jpcA8 LYS 22 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.62 2jpcA8 LYS 22 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 2jpcA8 LYS 22 HB2 -0.02 0.16 0.24 -0.04 1.87 2.21 2jpcA8 LYS 22 HG2 -0.00 -0.01 0.02 -0.04 1.46 1.42 2jpcA8 LYS 22 HD2 -0.01 -0.04 -0.08 -0.04 1.69 1.52 2jpcA8 LYS 22 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 2jpcA8 LEU 23 H -0.04 0.44 -0.10 -0.55 8.37 8.12 2jpcA8 LEU 23 HA 0.09 0.07 0.32 -0.75 4.35 4.07 2jpcA8 LEU 23 HB3 -0.24 -0.00 0.02 -0.04 1.64 1.38 2jpcA8 LEU 23 HG -0.12 0.13 0.16 -0.04 1.64 1.76 2jpcA8 LEU 23 HD13 -0.20 0.00 -0.11 -0.04 0.93 0.58 2jpcA8 LEU 23 HD23 -0.26 -0.02 -0.06 -0.04 0.89 0.51 2jpcA8 LEU 23 HB2 -0.76 -0.02 -0.08 -0.04 1.64 0.74 2jpcA8 ILE 24 H 0.01 0.48 -0.37 -0.55 8.25 7.83 2jpcA8 ILE 24 HA 0.15 -0.07 0.14 -0.75 4.18 3.65 2jpcA8 ILE 24 HB 0.02 0.25 0.19 -0.04 1.89 2.31 2jpcA8 ILE 24 HG13 0.08 0.08 0.01 -0.04 1.21 1.34 2jpcA8 ILE 24 HG23 0.02 0.00 -0.16 -0.04 0.93 0.75 2jpcA8 ILE 24 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.79 2jpcA8 ILE 24 HG12 0.07 -0.12 -0.01 -0.04 1.49 1.38 2jpcA8 ASP 25 H 0.02 0.77 -0.24 -0.55 8.40 8.39 2jpcA8 ASP 25 HA -0.05 -0.05 0.34 -0.75 4.63 4.11 2jpcA8 ASP 25 HB3 -0.01 0.28 0.14 -0.04 2.70 3.07 2jpcA8 ASP 25 HB2 -0.04 -0.03 0.11 -0.04 2.71 2.71 2jpcA8 GLU 26 H 0.11 0.35 -0.58 -0.55 8.60 7.93 2jpcA8 GLU 26 HA 0.30 0.06 0.72 -0.75 4.29 4.61 2jpcA8 GLU 26 HB3 0.20 0.06 0.13 -0.04 1.99 2.35 2jpcA8 GLU 26 HG3 0.33 -0.02 0.09 -0.04 2.34 2.70 2jpcA8 GLU 26 HB2 0.15 -0.01 0.05 -0.04 2.09 2.23 2jpcA8 GLU 26 HG2 0.14 -0.04 0.13 -0.04 2.34 2.53 2jpcA8 GLY 27 H 0.12 0.57 -0.64 -0.55 8.43 7.93 2jpcA8 GLY 27 HA2 0.10 -0.11 0.37 -0.51 4.01 3.86 2jpcA8 GLY 27 HA3 0.07 -0.01 0.39 -0.51 4.01 3.95 2jpcA8 TYR 28 H 0.11 0.03 -0.03 -0.55 8.29 7.86 2jpcA8 TYR 28 HA 0.04 -0.05 0.27 -0.75 4.56 4.06 2jpcA8 TYR 28 HB3 0.03 -0.10 -0.06 -0.04 2.98 2.81 2jpcA8 TYR 28 HD2 0.04 0.02 -0.17 -0.04 7.15 7.00 2jpcA8 TYR 28 HE2 0.03 -0.01 -0.14 -0.04 6.85 6.68 2jpcA8 TYR 28 HB2 0.03 0.22 -1.07 -0.04 3.06 2.20 2jpcA8 THR 29 H 0.06 0.17 0.08 -0.55 8.28 8.04 2jpcA8 THR 29 HA 0.07 0.10 0.37 -0.75 4.39 4.17 2jpcA8 THR 29 HB 0.04 0.07 0.13 -0.04 4.32 4.53 2jpcA8 THR 29 HG23 0.03 0.05 0.10 -0.04 1.22 1.36 2jpcA8 ASN 30 H 0.11 -0.10 0.10 -0.55 8.53 8.09 2jpcA8 ASN 30 HA 0.09 0.32 0.74 -0.75 4.76 5.15 2jpcA8 ASN 30 HB3 0.03 -0.00 -0.04 -0.04 2.79 2.74 2jpcA8 ASN 30 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.92 2jpcA8 ASN 30 HD22 -0.00 0.04 -0.01 -0.04 7.74 7.73 2jpcA8 ASN 30 HB2 0.03 -0.01 -0.10 -0.04 2.88 2.76 2jpcA8 HIS 31 H 0.15 0.13 0.16 -0.55 8.41 8.31 2jpcA8 HIS 31 HA 0.03 0.09 0.36 -0.75 4.63 4.36 2jpcA8 HIS 31 HB3 0.03 0.08 -0.01 -0.04 3.20 3.26 2jpcA8 HIS 31 HD2 0.01 -0.06 0.08 -0.04 6.97 6.96 2jpcA8 HIS 31 HE1 0.01 0.05 0.01 -0.04 7.75 7.78 2jpcA8 HIS 31 HB2 0.02 -0.02 0.17 -0.04 3.26 3.40 2jpcA8 GLY 32 H 0.21 -0.08 -0.49 -0.55 8.43 7.52 2jpcA8 GLY 32 HA2 0.21 0.16 0.44 -0.51 4.01 4.31 2jpcA8 GLY 32 HA3 0.39 0.12 0.16 -0.51 4.01 4.17 2jpcA8 ILE 33 H 0.27 0.05 -0.30 -0.55 8.25 7.72 2jpcA8 ILE 33 HA -0.25 0.08 0.25 -0.75 4.18 3.51 2jpcA8 ILE 33 HB 0.04 0.02 0.02 -0.04 1.89 1.93 2jpcA8 ILE 33 HG13 0.14 -0.08 -0.28 -0.04 1.21 0.95 2jpcA8 ILE 33 HG23 -0.04 0.01 -0.00 -0.04 0.93 0.86 2jpcA8 ILE 33 HD13 0.03 0.02 0.05 -0.04 0.88 0.94 2jpcA8 ILE 33 HG12 0.01 -0.05 -0.08 -0.04 1.49 1.32 2jpcA8 SER 34 H 0.10 0.25 -0.95 -0.55 8.46 7.31 2jpcA8 SER 34 HA 0.03 0.24 0.15 -0.75 4.49 4.15 2jpcA8 SER 34 HB3 0.09 0.02 -0.03 -0.04 3.93 3.97 2jpcA8 SER 34 HB2 0.04 -0.32 -0.02 -0.04 3.95 3.62 2jpcA8 GLU 35 H 0.08 0.31 -0.00 -0.55 8.60 8.44 2jpcA8 GLU 35 HA 0.06 -0.00 0.38 -0.75 4.29 3.97 2jpcA8 GLU 35 HB3 0.07 0.03 0.00 -0.04 1.99 2.05 2jpcA8 GLU 35 HG3 0.02 -0.02 0.07 -0.04 2.34 2.37 2jpcA8 GLU 35 HB2 0.07 0.02 0.21 -0.04 2.09 2.34 2jpcA8 GLU 35 HG2 -0.00 0.01 0.04 -0.04 2.34 2.35 2jpcA8 LYS 36 H 0.04 0.32 -0.61 -0.55 8.42 7.62 2jpcA8 LYS 36 HA 0.02 0.15 0.71 -0.75 4.32 4.44 2jpcA8 LYS 36 HB3 -0.27 -0.05 -0.02 -0.04 1.79 1.41 2jpcA8 LYS 36 HG3 -0.05 0.01 -0.00 -0.04 1.46 1.38 2jpcA8 LYS 36 HD3 -0.51 -0.03 -0.07 -0.04 1.68 1.02 2jpcA8 LYS 36 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 2jpcA8 LYS 36 HB2 -0.11 -0.03 -0.11 -0.04 1.87 1.58 2jpcA8 LYS 36 HG2 -0.15 0.00 -0.18 -0.04 1.46 1.09 2jpcA8 LYS 36 HD2 -0.17 -0.00 -0.08 -0.04 1.69 1.39 2jpcA8 LYS 36 HE2 -0.05 -0.01 -0.05 -0.04 2.99 2.83 2jpcA8 LEU 37 H -0.03 0.70 -0.03 -0.55 8.37 8.48 2jpcA8 LEU 37 HA 0.01 0.11 0.72 -0.75 4.35 4.43 2jpcA8 LEU 37 HB3 0.03 -0.07 0.21 -0.04 1.64 1.77 2jpcA8 LEU 37 HG -0.00 -0.01 -0.00 -0.04 1.64 1.59 2jpcA8 LEU 37 HD13 -0.09 0.02 -0.27 -0.04 0.93 0.55 2jpcA8 LEU 37 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.81 2jpcA8 LEU 37 HB2 -0.01 0.20 0.18 -0.04 1.64 1.97 2jpcA8 HIS 38 H 0.10 0.03 -0.96 -0.55 8.41 7.04 2jpcA8 HIS 38 HA 0.00 -0.05 0.30 -0.75 4.63 4.13 2jpcA8 HIS 38 HB3 -0.00 0.09 -0.04 -0.04 3.20 3.21 2jpcA8 HIS 38 HD2 0.00 0.04 0.06 -0.04 6.97 7.03 2jpcA8 HIS 38 HE1 0.00 -0.02 0.01 -0.04 7.75 7.70 2jpcA8 HIS 38 HB2 -0.00 -0.02 -0.31 -0.04 3.26 2.89 2jpcA8 ILE 39 H -0.29 0.07 0.06 -0.55 8.25 7.54 2jpcA8 ILE 39 HA -0.04 -0.16 0.32 -0.75 4.18 3.55 2jpcA8 ILE 39 HB -0.15 0.03 0.13 -0.04 1.89 1.86 2jpcA8 ILE 39 HG13 -0.05 -0.08 -0.12 -0.04 1.21 0.91 2jpcA8 ILE 39 HG23 -0.30 0.01 0.09 -0.04 0.93 0.68 2jpcA8 ILE 39 HD13 0.00 -0.01 0.02 -0.04 0.88 0.85 2jpcA8 ILE 39 HG12 -0.07 0.04 0.01 -0.04 1.49 1.43 2jpcA8 SER 40 H -0.01 -0.06 0.18 -0.55 8.46 8.02 2jpcA8 SER 40 HA -0.04 0.01 0.47 -0.75 4.49 4.17 2jpcA8 SER 40 HB3 -0.03 -0.03 0.14 -0.04 3.93 3.96 2jpcA8 SER 40 HB2 -0.01 0.42 -0.34 -0.04 3.95 3.98 2jpcA8 ILE 41 H -0.01 0.17 0.13 -0.55 8.25 7.99 2jpcA8 ILE 41 HA -0.00 0.14 0.37 -0.75 4.18 3.93 2jpcA8 ILE 41 HB -0.00 0.02 0.08 -0.04 1.89 1.95 2jpcA8 ILE 41 HG13 0.06 -0.03 0.03 -0.04 1.21 1.22 2jpcA8 ILE 41 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 2jpcA8 ILE 41 HD13 0.09 -0.02 -0.19 -0.04 0.88 0.72 2jpcA8 ILE 41 HG12 0.06 0.15 -0.15 -0.04 1.49 1.50 2jpcA8 LYS 42 H -0.04 0.10 -0.22 -0.55 8.42 7.71 2jpcA8 LYS 42 HA -0.04 0.10 0.42 -0.75 4.32 4.04 2jpcA8 LYS 42 HB3 -0.05 0.08 -0.06 -0.04 1.79 1.73 2jpcA8 LYS 42 HG3 -0.03 -0.02 0.01 -0.04 1.46 1.38 2jpcA8 LYS 42 HD3 -0.03 0.03 -0.02 -0.04 1.68 1.62 2jpcA8 LYS 42 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.91 2jpcA8 LYS 42 HB2 -0.04 -0.02 0.07 -0.04 1.87 1.85 2jpcA8 LYS 42 HG2 -0.03 0.01 0.05 -0.04 1.46 1.45 2jpcA8 LYS 42 HD2 -0.03 0.01 -0.00 -0.04 1.69 1.63 2jpcA8 LYS 42 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.96 2jpcA8 THR 43 H -0.10 0.12 -0.28 -0.55 8.28 7.47 2jpcA8 THR 43 HA -0.22 0.03 0.40 -0.75 4.39 3.84 2jpcA8 THR 43 HB -0.17 0.29 0.19 -0.04 4.32 4.59 2jpcA8 THR 43 HG23 -0.74 -0.01 -0.03 -0.04 1.22 0.41 2jpcA8 VAL 44 H -0.11 0.39 -0.30 -0.55 8.24 7.67 2jpcA8 VAL 44 HA -0.03 0.03 0.38 -0.75 4.13 3.75 2jpcA8 VAL 44 HB -0.02 0.21 0.18 -0.04 2.12 2.46 2jpcA8 VAL 44 HG13 0.02 -0.00 -0.04 -0.04 0.97 0.91 2jpcA8 VAL 44 HG23 -0.01 0.05 -0.01 -0.04 0.95 0.94 2jpcA8 GLU 45 H -0.05 0.38 -0.24 -0.55 8.60 8.14 2jpcA8 GLU 45 HA -0.01 -0.02 0.38 -0.75 4.29 3.89 2jpcA8 GLU 45 HB3 -0.03 0.08 0.10 -0.04 1.99 2.10 2jpcA8 GLU 45 HG3 -0.02 -0.04 0.06 -0.04 2.34 2.30 2jpcA8 GLU 45 HB2 -0.03 0.01 0.20 -0.04 2.09 2.23 2jpcA8 GLU 45 HG2 -0.02 -0.02 0.05 -0.04 2.34 2.31 2jpcA8 THR 46 H -0.06 0.36 -0.18 -0.55 8.28 7.84 2jpcA8 THR 46 HA 0.01 0.06 0.54 -0.75 4.39 4.24 2jpcA8 THR 46 HB -0.06 0.10 0.17 -0.04 4.32 4.48 2jpcA8 THR 46 HG23 0.06 -0.01 -0.04 -0.04 1.22 1.19 2jpcA8 HIS 47 H -0.00 0.80 0.06 -0.55 8.41 8.72 2jpcA8 HIS 47 HA -0.01 0.00 0.40 -0.75 4.63 4.27 2jpcA8 HIS 47 HB3 -0.01 -0.07 -0.01 -0.04 3.20 3.06 2jpcA8 HIS 47 HD2 -0.01 0.04 -0.11 -0.04 6.97 6.84 2jpcA8 HIS 47 HE1 -0.00 0.00 -0.01 -0.04 7.75 7.69 2jpcA8 HIS 47 HB2 -0.01 0.04 0.12 -0.04 3.26 3.38 2jpcA8 ARG 48 H 0.06 0.79 -0.28 -0.55 8.46 8.48 2jpcA8 ARG 48 HA 0.04 -0.01 0.39 -0.75 4.34 4.00 2jpcA8 ARG 48 HB3 0.00 0.00 0.02 -0.04 1.80 1.78 2jpcA8 ARG 48 HG3 0.02 -0.06 -0.01 -0.04 1.67 1.57 2jpcA8 ARG 48 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.18 2jpcA8 ARG 48 HB2 0.02 0.26 0.19 -0.04 1.90 2.32 2jpcA8 ARG 48 HG2 0.01 -0.11 -0.03 -0.04 1.67 1.49 2jpcA8 ARG 48 HD2 0.02 -0.04 -0.07 -0.04 3.22 3.09 2jpcA8 MET 49 H 0.02 0.48 -0.05 -0.55 8.47 8.36 2jpcA8 MET 49 HA -0.00 -0.01 0.30 -0.75 4.52 4.06 2jpcA8 MET 49 HB3 0.01 0.03 -0.05 -0.04 2.03 1.98 2jpcA8 MET 49 HG3 -0.01 -0.00 0.06 -0.04 2.56 2.56 2jpcA8 MET 49 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.05 2jpcA8 MET 49 HB2 0.01 0.12 0.22 -0.04 2.15 2.46 2jpcA8 MET 49 HG2 -0.01 -0.03 0.07 -0.04 2.63 2.62 2jpcA8 ASN 50 H 0.03 0.30 -0.65 -0.55 8.53 7.66 2jpcA8 ASN 50 HA 0.01 0.06 0.38 -0.75 4.76 4.46 2jpcA8 ASN 50 HB3 -0.02 -0.06 -0.04 -0.04 2.79 2.63 2jpcA8 ASN 50 HD21 -0.02 -0.01 0.00 -0.04 7.03 6.96 2jpcA8 ASN 50 HD22 -0.01 -0.01 0.00 -0.04 7.74 7.68 2jpcA8 ASN 50 HB2 0.02 0.19 0.18 -0.04 2.88 3.23 2jpcA8 MET 51 H 0.01 0.47 0.01 -0.55 8.47 8.42 2jpcA8 MET 51 HA -0.00 0.05 0.49 -0.75 4.52 4.30 2jpcA8 MET 51 HB3 0.01 -0.03 0.09 -0.04 2.03 2.06 2jpcA8 MET 51 HG3 -0.00 -0.05 0.03 -0.04 2.56 2.50 2jpcA8 MET 51 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.03 2jpcA8 MET 51 HB2 0.01 0.10 0.20 -0.04 2.15 2.42 2jpcA8 MET 51 HG2 0.00 -0.02 -0.04 -0.04 2.63 2.53 2jpcA8 MET 52 H 0.01 0.73 -0.00 -0.55 8.47 8.66 2jpcA8 MET 52 HA 0.01 -0.12 0.15 -0.75 4.52 3.81 2jpcA8 MET 52 HB3 -0.00 0.13 -0.26 -0.04 2.03 1.85 2jpcA8 MET 52 HG3 0.00 -0.12 -0.39 -0.04 2.56 2.01 2jpcA8 MET 52 HE3 0.01 -0.02 -0.19 -0.04 2.10 1.86 2jpcA8 MET 52 HB2 -0.00 0.06 -0.07 -0.04 2.15 2.10 2jpcA8 MET 52 HG2 -0.03 0.30 -0.33 -0.04 2.63 2.52 2jpcA8 ARG 53 H 0.00 0.35 -0.66 -0.55 8.46 7.60 2jpcA8 ARG 53 HA 0.01 0.11 0.59 -0.75 4.34 4.30 2jpcA8 ARG 53 HB3 0.00 0.04 0.00 -0.04 1.80 1.81 2jpcA8 ARG 53 HG3 0.00 -0.04 0.03 -0.04 1.67 1.62 2jpcA8 ARG 53 HD3 0.00 -0.03 0.02 -0.04 3.22 3.17 2jpcA8 ARG 53 HB2 0.00 0.19 0.12 -0.04 1.90 2.17 2jpcA8 ARG 53 HG2 0.01 0.01 0.13 -0.04 1.67 1.77 2jpcA8 ARG 53 HD2 0.00 0.03 -0.03 -0.04 3.22 3.18 2jpcA8 LYS 54 H 0.00 0.24 -0.27 -0.55 8.42 7.84 2jpcA8 LYS 54 HA -0.00 0.07 0.61 -0.75 4.32 4.24 2jpcA8 LYS 54 HB3 -0.01 -0.07 0.07 -0.04 1.79 1.74 2jpcA8 LYS 54 HG3 -0.02 -0.10 -0.01 -0.04 1.46 1.29 2jpcA8 LYS 54 HD3 -0.01 0.06 0.10 -0.04 1.68 1.80 2jpcA8 LYS 54 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 2jpcA8 LYS 54 HB2 -0.01 0.12 0.36 -0.04 1.87 2.30 2jpcA8 LYS 54 HG2 -0.01 0.01 0.04 -0.04 1.46 1.46 2jpcA8 LYS 54 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.58 2jpcA8 LYS 54 HE2 -0.01 0.02 0.04 -0.04 2.99 3.00 2jpcA8 LEU 55 H 0.00 0.63 0.12 -0.55 8.37 8.58 2jpcA8 LEU 55 HA 0.00 0.18 0.66 -0.75 4.35 4.43 2jpcA8 LEU 55 HB3 0.00 0.03 0.07 -0.04 1.64 1.70 2jpcA8 LEU 55 HG -0.00 -0.02 0.03 -0.04 1.64 1.62 2jpcA8 LEU 55 HD13 0.01 -0.08 -0.21 -0.04 0.93 0.60 2jpcA8 LEU 55 HD23 -0.00 -0.00 -0.04 -0.04 0.89 0.80 2jpcA8 LEU 55 HB2 0.01 -0.10 -0.02 -0.04 1.64 1.48 2jpcA8 GLN 56 H 0.01 0.07 -0.64 -0.55 8.47 7.36 2jpcA8 GLN 56 HA 0.02 0.11 0.37 -0.75 4.36 4.10 2jpcA8 GLN 56 HB3 0.01 -0.08 0.20 -0.04 2.02 2.11 2jpcA8 GLN 56 HG3 0.01 0.08 -0.46 -0.04 2.39 1.98 2jpcA8 GLN 56 HE21 0.00 0.06 -0.01 -0.04 6.97 6.99 2jpcA8 GLN 56 HE22 0.00 -0.08 -0.01 -0.04 7.69 7.57 2jpcA8 GLN 56 HB2 0.01 0.19 0.02 -0.04 2.15 2.33 2jpcA8 GLN 56 HG2 0.01 0.01 -0.02 -0.04 2.40 2.36 2jpcA8 VAL 57 H 0.02 -0.11 -0.39 -0.55 8.24 7.21 2jpcA8 VAL 57 HA 0.04 0.12 0.29 -0.75 4.13 3.83 2jpcA8 VAL 57 HB 0.02 0.06 -0.06 -0.04 2.12 2.10 2jpcA8 VAL 57 HG13 0.03 -0.02 -0.16 -0.04 0.97 0.78 2jpcA8 VAL 57 HG23 0.04 -0.01 -0.20 -0.04 0.95 0.74 2jpcA8 HIS 58 H 0.11 -0.10 0.07 -0.55 8.41 7.94 2jpcA8 HIS 58 HA 0.00 0.36 0.96 -0.75 4.63 5.20 2jpcA8 HIS 58 HB3 0.00 -0.25 0.14 -0.04 3.20 3.05 2jpcA8 HIS 58 HD2 0.00 0.13 0.05 -0.04 6.97 7.11 2jpcA8 HIS 58 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 2jpcA8 HIS 58 HB2 0.00 0.08 -0.01 -0.04 3.26 3.30 2jpcA8 LYS 59 H 0.08 -0.09 0.12 -0.55 8.42 7.97 2jpcA8 LYS 59 HA -0.05 0.31 0.64 -0.75 4.32 4.47 2jpcA8 LYS 59 HB3 -0.01 -0.24 0.19 -0.04 1.79 1.69 2jpcA8 LYS 59 HG3 -0.07 0.17 0.14 -0.04 1.46 1.66 2jpcA8 LYS 59 HD3 -0.04 -0.03 0.04 -0.04 1.68 1.61 2jpcA8 LYS 59 HE3 -0.07 0.06 0.04 -0.04 2.99 2.97 2jpcA8 LYS 59 HB2 -0.13 0.11 -0.18 -0.04 1.87 1.62 2jpcA8 LYS 59 HG2 -0.03 -0.14 0.15 -0.04 1.46 1.41 2jpcA8 LYS 59 HD2 -0.13 0.04 -0.01 -0.04 1.69 1.55 2jpcA8 LYS 59 HE2 -0.04 -0.02 0.03 -0.04 2.99 2.92 2jpcA8 VAL 60 H 0.00 0.21 0.17 -0.55 8.24 8.08 2jpcA8 VAL 60 HA 0.02 0.21 0.59 -0.75 4.13 4.19 2jpcA8 VAL 60 HB 0.02 -0.04 0.14 -0.04 2.12 2.20 2jpcA8 VAL 60 HG13 0.04 0.05 -0.02 -0.04 0.97 1.00 2jpcA8 VAL 60 HG23 0.02 0.04 0.02 -0.04 0.95 0.99 2jpcA8 THR 61 H 0.03 0.06 0.02 -0.55 8.28 7.83 2jpcA8 THR 61 HA 0.03 0.18 0.46 -0.75 4.39 4.32 2jpcA8 THR 61 HB 0.05 -0.08 0.15 -0.04 4.32 4.40 2jpcA8 THR 61 HG23 0.03 0.04 -0.06 -0.04 1.22 1.20 2jpcA8 GLU 62 H 0.06 0.03 -0.06 -0.55 8.60 8.09 2jpcA8 GLU 62 HA 0.03 0.16 0.37 -0.75 4.29 4.10 2jpcA8 GLU 62 HB3 0.06 0.07 -0.01 -0.04 1.99 2.06 2jpcA8 GLU 62 HG3 0.02 0.09 0.06 -0.04 2.34 2.47 2jpcA8 GLU 62 HB2 0.10 -0.22 0.15 -0.04 2.09 2.09 2jpcA8 GLU 62 HG2 0.02 0.09 0.03 -0.04 2.34 2.44 2jpcA8 LEU 63 H 0.03 0.05 -0.71 -0.55 8.37 7.20 2jpcA8 LEU 63 HA 0.01 0.10 0.52 -0.75 4.35 4.23 2jpcA8 LEU 63 HB3 0.02 0.02 0.25 -0.04 1.64 1.88 2jpcA8 LEU 63 HG 0.01 0.05 -0.23 -0.04 1.64 1.42 2jpcA8 LEU 63 HD13 0.00 -0.01 0.00 -0.04 0.93 0.88 2jpcA8 LEU 63 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.76 2jpcA8 LEU 63 HB2 0.02 -0.02 0.07 -0.04 1.64 1.66 2jpcA8 LEU 64 H 0.02 0.47 -0.19 -0.55 8.37 8.12 2jpcA8 LEU 64 HA -0.00 0.04 0.32 -0.75 4.35 3.96 2jpcA8 LEU 64 HB3 0.02 -0.03 0.02 -0.04 1.64 1.61 2jpcA8 LEU 64 HG 0.03 0.00 0.05 -0.04 1.64 1.69 2jpcA8 LEU 64 HD13 0.04 -0.08 -0.19 -0.04 0.93 0.65 2jpcA8 LEU 64 HD23 0.05 -0.03 0.05 -0.04 0.89 0.92 2jpcA8 LEU 64 HB2 0.02 0.14 0.32 -0.04 1.64 2.08 2jpcA8 ASN 65 H 0.00 0.29 -0.38 -0.55 8.53 7.90 2jpcA8 ASN 65 HA -0.03 0.00 0.45 -0.75 4.76 4.43 2jpcA8 ASN 65 HB3 0.00 0.18 0.05 -0.04 2.79 2.98 2jpcA8 ASN 65 HD21 0.00 0.01 -0.02 -0.04 7.03 6.98 2jpcA8 ASN 65 HD22 0.00 0.03 -0.03 -0.04 7.74 7.70 2jpcA8 ASN 65 HB2 0.01 -0.01 0.07 -0.04 2.88 2.90 2jpcA8 CYS 66 H -0.01 0.18 -0.36 -0.55 8.50 7.77 2jpcA8 CYS 66 HA -0.01 0.03 0.39 -0.75 4.58 4.22 2jpcA8 CYS 66 HB3 -0.01 0.01 0.01 -0.04 2.97 2.94 2jpcA8 CYS 66 HB2 -0.00 0.01 0.32 -0.04 2.97 3.25 2jpcA8 ALA 67 H -0.03 0.50 -0.03 -0.55 8.40 8.29 2jpcA8 ALA 67 HA -0.04 0.02 0.33 -0.75 4.34 3.90 2jpcA8 ALA 67 HB3 -0.05 0.00 0.07 -0.04 1.41 1.39 2jpcA8 ARG 68 H -0.10 0.19 -0.54 -0.55 8.46 7.46 2jpcA8 ARG 68 HA -0.28 0.06 0.42 -0.75 4.34 3.79 2jpcA8 ARG 68 HB3 -0.09 -0.34 0.06 -0.04 1.80 1.40 2jpcA8 ARG 68 HG3 -0.76 0.03 0.09 -0.04 1.67 0.99 2jpcA8 ARG 68 HD3 -0.28 0.20 0.16 -0.04 3.22 3.27 2jpcA8 ARG 68 HB2 -0.11 0.12 0.30 -0.04 1.90 2.17 2jpcA8 ARG 68 HG2 -0.15 -0.32 0.08 -0.04 1.67 1.24 2jpcA8 ARG 68 HD2 -0.56 0.07 0.10 -0.04 3.22 2.78 2jpcA8 ARG 69 H -0.05 0.98 0.10 -0.55 8.46 8.94 2jpcA8 ARG 69 HA -0.02 -0.02 0.32 -0.75 4.34 3.87 2jpcA8 ARG 69 HB3 -0.02 0.05 0.17 -0.04 1.80 1.95 2jpcA8 ARG 69 HG3 -0.01 -0.06 0.10 -0.04 1.67 1.67 2jpcA8 ARG 69 HD3 -0.02 0.25 0.07 -0.04 3.22 3.48 2jpcA8 ARG 69 HB2 -0.03 0.21 -0.21 -0.04 1.90 1.82 2jpcA8 ARG 69 HG2 -0.01 -0.06 0.08 -0.04 1.67 1.64 2jpcA8 ARG 69 HD2 -0.01 -0.08 0.04 -0.04 3.22 3.14 2jpcA8 MET 70 H -0.02 -0.06 -0.25 -0.55 8.47 7.59 2jpcA8 MET 70 HA 0.01 0.33 1.00 -0.75 4.52 5.11 2jpcA8 MET 70 HB3 0.05 -0.15 0.08 -0.04 2.03 1.97 2jpcA8 MET 70 HG3 0.10 -0.24 0.02 -0.04 2.56 2.40 2jpcA8 MET 70 HE3 0.03 0.04 0.02 -0.04 2.10 2.15 2jpcA8 MET 70 HB2 0.02 -0.11 0.07 -0.04 2.15 2.09 2jpcA8 MET 70 HG2 0.01 0.36 -0.18 -0.04 2.63 2.79 2jpcA8 ARG 71 H 0.03 -0.12 0.03 -0.55 8.46 7.85 2jpcA8 ARG 71 HA 0.01 0.16 0.43 -0.75 4.34 4.19 2jpcA8 ARG 71 HB3 0.02 -0.07 0.02 -0.04 1.80 1.73 2jpcA8 ARG 71 HG3 0.01 0.13 0.13 -0.04 1.67 1.90 2jpcA8 ARG 71 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.12 2jpcA8 ARG 71 HB2 0.02 0.08 -0.40 -0.04 1.90 1.56 2jpcA8 ARG 71 HG2 0.01 -0.03 0.04 -0.04 1.67 1.65 2jpcA8 ARG 71 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 2jpcA8 LEU 72 H 0.04 0.13 -0.02 -0.55 8.37 7.98 2jpcA8 LEU 72 HA 0.03 0.20 0.74 -0.75 4.35 4.57 2jpcA8 LEU 72 HB3 0.03 0.04 0.15 -0.04 1.64 1.82 2jpcA8 LEU 72 HG 0.02 0.28 -0.25 -0.04 1.64 1.65 2jpcA8 LEU 72 HD13 0.01 0.01 -0.12 -0.04 0.93 0.79 2jpcA8 LEU 72 HD23 0.02 -0.00 0.01 -0.04 0.89 0.87 2jpcA8 LEU 72 HB2 0.03 0.01 0.03 -0.04 1.64 1.66 2jpcA8 ILE 73 H 0.08 0.01 -0.02 -0.55 8.25 7.76 2jpcA8 ILE 73 HA 0.29 0.02 0.32 -0.75 4.18 4.05 2jpcA8 ILE 73 HB 0.09 0.24 -0.07 -0.04 1.89 2.12 2jpcA8 ILE 73 HG13 0.12 -0.03 -0.03 -0.04 1.21 1.24 2jpcA8 ILE 73 HG23 0.16 0.01 0.03 -0.04 0.93 1.08 2jpcA8 ILE 73 HD13 0.06 -0.02 -0.21 -0.04 0.88 0.67 2jpcA8 ILE 73 HG12 0.18 0.06 -0.03 -0.04 1.49 1.65 2jpcA8 GLU 74 H 0.15 -0.10 0.01 -0.55 8.60 8.12 2jpcA8 GLU 74 HA 0.05 0.22 0.51 -0.75 4.29 4.31 2jpcA8 GLU 74 HB3 0.05 0.10 -0.03 -0.04 1.99 2.08 2jpcA8 GLU 74 HG3 0.04 0.02 -0.09 -0.04 2.34 2.27 2jpcA8 GLU 74 HB2 0.08 -0.03 0.04 -0.04 2.09 2.14 2jpcA8 GLU 74 HG2 0.05 -0.23 -0.19 -0.04 2.34 1.93 2jpcA8 TYR 75 H 0.36 -0.05 -0.08 -0.55 8.29 7.97 2jpcA8 TYR 75 HA 0.01 0.09 0.13 -0.75 4.56 4.03 2jpcA8 TYR 75 HB3 0.01 -0.01 0.07 -0.04 2.98 3.01 2jpcA8 TYR 75 HD2 0.01 -0.16 -0.12 -0.04 7.15 6.84 2jpcA8 TYR 75 HE2 0.02 -0.04 -0.00 -0.04 6.85 6.78 2jpcA8 TYR 75 HB2 0.01 0.07 0.04 -0.04 3.06 3.14