============================================================================= 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 -7.000 -4.734 -4.032 -99.200 -91.000 HIS 17 0.900 -11.507 -7.262 1.962 -99.200 -91.000 HIS 24 0.900 -2.298 -16.540 -4.154 -99.200 -91.000 HIS 33 0.900 3.100 -4.229 1.466 -99.200 -91.000 HIS 44 0.900 3.761 10.060 9.492 -99.200 -91.000 TYR 61 0.840 -9.866 3.284 -4.078 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpcA17 LEU 15 HA -0.00 0.06 0.18 -0.75 4.35 3.83 2jpcA17 LEU 15 HB3 -0.00 0.03 -0.01 -0.04 1.64 1.61 2jpcA17 LEU 15 HG -0.00 0.03 0.01 -0.04 1.64 1.63 2jpcA17 LEU 15 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.88 2jpcA17 LEU 15 HD23 -0.00 0.01 0.02 -0.04 0.89 0.88 2jpcA17 LEU 15 HB2 -0.00 -0.03 0.10 -0.04 1.64 1.67 2jpcA17 ARG 16 H 0.01 0.18 0.10 -0.55 8.46 8.20 2jpcA17 ARG 16 HA 0.00 0.11 0.39 -0.75 4.34 4.09 2jpcA17 ARG 16 HB3 0.04 -0.04 0.14 -0.04 1.80 1.89 2jpcA17 ARG 16 HG3 0.01 -0.01 0.01 -0.04 1.67 1.64 2jpcA17 ARG 16 HD3 -0.01 0.00 0.04 -0.04 3.22 3.21 2jpcA17 ARG 16 HB2 0.01 0.05 0.15 -0.04 1.90 2.06 2jpcA17 ARG 16 HG2 0.04 -0.01 -0.04 -0.04 1.67 1.62 2jpcA17 ARG 16 HD2 -0.02 0.04 0.03 -0.04 3.22 3.22 2jpcA17 GLU 17 H 0.03 0.17 -0.04 -0.55 8.60 8.21 2jpcA17 GLU 17 HA 0.18 0.05 0.40 -0.75 4.29 4.17 2jpcA17 GLU 17 HB3 -0.06 0.02 -0.01 -0.04 1.99 1.91 2jpcA17 GLU 17 HG3 0.00 -0.04 0.07 -0.04 2.34 2.34 2jpcA17 GLU 17 HB2 -0.01 0.05 0.04 -0.04 2.09 2.13 2jpcA17 GLU 17 HG2 -0.07 0.05 -0.01 -0.04 2.34 2.26 2jpcA17 ARG 18 H 0.01 0.18 -0.31 -0.55 8.46 7.80 2jpcA17 ARG 18 HA 0.01 0.04 0.27 -0.75 4.34 3.90 2jpcA17 ARG 18 HB3 0.00 0.06 -0.12 -0.04 1.80 1.71 2jpcA17 ARG 18 HG3 0.00 -0.03 -0.01 -0.04 1.67 1.59 2jpcA17 ARG 18 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.16 2jpcA17 ARG 18 HB2 0.00 0.07 0.04 -0.04 1.90 1.97 2jpcA17 ARG 18 HG2 0.00 0.02 -0.02 -0.04 1.67 1.64 2jpcA17 ARG 18 HD2 -0.00 0.03 -0.01 -0.04 3.22 3.20 2jpcA17 GLN 19 H 0.01 0.45 -0.52 -0.55 8.47 7.88 2jpcA17 GLN 19 HA -0.01 0.04 0.40 -0.75 4.36 4.04 2jpcA17 GLN 19 HB3 -0.03 -0.01 0.09 -0.04 2.02 2.03 2jpcA17 GLN 19 HG3 -0.03 -0.03 -0.01 -0.04 2.39 2.28 2jpcA17 GLN 19 HE21 -0.06 0.02 -0.08 -0.04 6.97 6.80 2jpcA17 GLN 19 HE22 -0.07 -0.03 -0.05 -0.04 7.69 7.50 2jpcA17 GLN 19 HB2 -0.01 0.21 0.19 -0.04 2.15 2.50 2jpcA17 GLN 19 HG2 -0.02 -0.01 0.00 -0.04 2.40 2.34 2jpcA17 VAL 20 H 0.05 0.47 0.00 -0.55 8.24 8.21 2jpcA17 VAL 20 HA -0.08 0.03 0.51 -0.75 4.13 3.85 2jpcA17 VAL 20 HB 0.46 0.04 0.12 -0.04 2.12 2.70 2jpcA17 VAL 20 HG13 -0.12 -0.02 0.02 -0.04 0.97 0.80 2jpcA17 VAL 20 HG23 -0.14 0.03 0.06 -0.04 0.95 0.87 2jpcA17 LEU 21 H 0.07 0.92 0.04 -0.55 8.37 8.85 2jpcA17 LEU 21 HA 0.04 -0.06 0.28 -0.75 4.35 3.85 2jpcA17 LEU 21 HB3 0.01 0.08 -0.02 -0.04 1.64 1.67 2jpcA17 LEU 21 HG 0.01 0.06 -0.06 -0.04 1.64 1.61 2jpcA17 LEU 21 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 2jpcA17 LEU 21 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.78 2jpcA17 LEU 21 HB2 0.01 -0.00 0.02 -0.04 1.64 1.62 2jpcA17 LYS 22 H 0.01 0.19 -1.14 -0.55 8.42 6.92 2jpcA17 LYS 22 HA 0.02 0.07 0.51 -0.75 4.32 4.17 2jpcA17 LYS 22 HB3 -0.00 -0.04 0.05 -0.04 1.79 1.75 2jpcA17 LYS 22 HG3 0.01 -0.04 0.03 -0.04 1.46 1.43 2jpcA17 LYS 22 HD3 0.01 0.26 -0.02 -0.04 1.68 1.89 2jpcA17 LYS 22 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.87 2jpcA17 LYS 22 HB2 -0.00 0.24 0.21 -0.04 1.87 2.28 2jpcA17 LYS 22 HG2 0.01 -0.06 -0.00 -0.04 1.46 1.36 2jpcA17 LYS 22 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 2jpcA17 LYS 22 HE2 0.00 -0.05 -0.07 -0.04 2.99 2.84 2jpcA17 LEU 23 H -0.04 0.35 0.10 -0.55 8.37 8.22 2jpcA17 LEU 23 HA 0.06 0.09 0.44 -0.75 4.35 4.18 2jpcA17 LEU 23 HB3 -0.17 0.00 0.07 -0.04 1.64 1.49 2jpcA17 LEU 23 HG -0.14 0.14 0.34 -0.04 1.64 1.94 2jpcA17 LEU 23 HD13 -0.37 -0.03 -0.11 -0.04 0.93 0.37 2jpcA17 LEU 23 HD23 -0.30 -0.02 -0.06 -0.04 0.89 0.47 2jpcA17 LEU 23 HB2 -0.43 -0.00 -0.04 -0.04 1.64 1.13 2jpcA17 ILE 24 H -0.01 1.09 0.03 -0.55 8.25 8.81 2jpcA17 ILE 24 HA 0.04 -0.03 0.12 -0.75 4.18 3.56 2jpcA17 ILE 24 HB 0.04 0.14 -0.14 -0.04 1.89 1.88 2jpcA17 ILE 24 HG13 0.04 0.22 0.02 -0.04 1.21 1.45 2jpcA17 ILE 24 HG23 0.03 -0.01 -0.19 -0.04 0.93 0.71 2jpcA17 ILE 24 HD13 0.10 -0.04 -0.05 -0.04 0.88 0.86 2jpcA17 ILE 24 HG12 0.03 -0.09 -0.06 -0.04 1.49 1.32 2jpcA17 ASP 25 H 0.02 0.39 -0.55 -0.55 8.40 7.71 2jpcA17 ASP 25 HA 0.03 -0.07 0.35 -0.75 4.63 4.18 2jpcA17 ASP 25 HB3 0.03 0.24 0.14 -0.04 2.70 3.06 2jpcA17 ASP 25 HB2 0.03 -0.03 0.13 -0.04 2.71 2.79 2jpcA17 GLU 26 H 0.03 0.32 -0.56 -0.55 8.60 7.85 2jpcA17 GLU 26 HA 0.17 0.04 0.63 -0.75 4.29 4.38 2jpcA17 GLU 26 HB3 0.09 -0.03 0.20 -0.04 1.99 2.21 2jpcA17 GLU 26 HG3 0.11 0.00 0.00 -0.04 2.34 2.42 2jpcA17 GLU 26 HB2 0.07 0.13 0.15 -0.04 2.09 2.41 2jpcA17 GLU 26 HG2 0.14 -0.07 0.09 -0.04 2.34 2.45 2jpcA17 GLY 27 H -0.27 0.40 -0.88 -0.55 8.43 7.15 2jpcA17 GLY 27 HA2 -0.76 -0.10 0.33 -0.51 4.01 2.98 2jpcA17 GLY 27 HA3 -2.11 -0.00 0.43 -0.51 4.01 1.82 2jpcA17 TYR 28 H -0.18 0.05 -0.04 -0.55 8.29 7.57 2jpcA17 TYR 28 HA -0.18 -0.07 0.24 -0.75 4.56 3.80 2jpcA17 TYR 28 HB3 -0.11 -0.11 -0.08 -0.04 2.98 2.64 2jpcA17 TYR 28 HD2 -0.14 -0.04 -0.24 -0.04 7.15 6.69 2jpcA17 TYR 28 HE2 -0.09 0.02 -0.09 -0.04 6.85 6.65 2jpcA17 TYR 28 HB2 -0.15 0.24 -1.14 -0.04 3.06 1.98 2jpcA17 THR 29 H -0.05 0.16 0.08 -0.55 8.28 7.91 2jpcA17 THR 29 HA 0.02 0.13 0.38 -0.75 4.39 4.16 2jpcA17 THR 29 HB 0.05 0.06 0.14 -0.04 4.32 4.54 2jpcA17 THR 29 HG23 0.02 0.05 0.11 -0.04 1.22 1.37 2jpcA17 ASN 30 H 0.04 -0.05 0.11 -0.55 8.53 8.08 2jpcA17 ASN 30 HA 0.01 0.36 0.85 -0.75 4.76 5.22 2jpcA17 ASN 30 HB3 0.04 -0.02 -0.02 -0.04 2.79 2.76 2jpcA17 ASN 30 HD21 0.03 -0.03 -0.02 -0.04 7.03 6.98 2jpcA17 ASN 30 HD22 0.03 0.07 -0.01 -0.04 7.74 7.79 2jpcA17 ASN 30 HB2 0.05 -0.02 0.04 -0.04 2.88 2.91 2jpcA17 HIS 31 H 0.15 0.18 0.17 -0.55 8.41 8.36 2jpcA17 HIS 31 HA 0.02 0.07 0.36 -0.75 4.63 4.32 2jpcA17 HIS 31 HB3 0.02 -0.00 0.18 -0.04 3.20 3.35 2jpcA17 HIS 31 HD2 0.01 -0.04 0.03 -0.04 6.97 6.92 2jpcA17 HIS 31 HE1 -0.00 0.08 -0.08 -0.04 7.75 7.70 2jpcA17 HIS 31 HB2 0.01 0.09 0.12 -0.04 3.26 3.45 2jpcA17 GLY 32 H -0.32 -0.10 -0.62 -0.55 8.43 6.84 2jpcA17 GLY 32 HA2 -0.16 0.17 0.47 -0.51 4.01 3.98 2jpcA17 GLY 32 HA3 -0.03 0.10 0.13 -0.51 4.01 3.70 2jpcA17 ILE 33 H 0.02 0.03 -0.32 -0.55 8.25 7.43 2jpcA17 ILE 33 HA -0.38 0.11 0.32 -0.75 4.18 3.49 2jpcA17 ILE 33 HB -0.09 -0.01 0.02 -0.04 1.89 1.77 2jpcA17 ILE 33 HG13 0.01 -0.11 -0.42 -0.04 1.21 0.65 2jpcA17 ILE 33 HG23 -0.23 -0.01 0.01 -0.04 0.93 0.67 2jpcA17 ILE 33 HD13 -0.06 0.05 0.06 -0.04 0.88 0.89 2jpcA17 ILE 33 HG12 -0.16 -0.05 -0.14 -0.04 1.49 1.11 2jpcA17 SER 34 H -0.03 0.37 -0.59 -0.55 8.46 7.67 2jpcA17 SER 34 HA -0.03 0.28 0.02 -0.75 4.49 4.01 2jpcA17 SER 34 HB3 0.01 -0.30 -0.03 -0.04 3.93 3.56 2jpcA17 SER 34 HB2 0.01 0.01 -0.14 -0.04 3.95 3.79 2jpcA17 GLU 35 H 0.01 0.34 -0.14 -0.55 8.60 8.26 2jpcA17 GLU 35 HA -0.05 0.01 0.36 -0.75 4.29 3.85 2jpcA17 GLU 35 HB3 0.04 0.07 -0.02 -0.04 1.99 2.03 2jpcA17 GLU 35 HG3 0.03 -0.04 0.05 -0.04 2.34 2.34 2jpcA17 GLU 35 HB2 0.05 0.07 0.17 -0.04 2.09 2.34 2jpcA17 GLU 35 HG2 -0.03 -0.01 0.11 -0.04 2.34 2.37 2jpcA17 LYS 36 H -0.06 0.13 -0.77 -0.55 8.42 7.16 2jpcA17 LYS 36 HA -0.04 0.14 0.73 -0.75 4.32 4.39 2jpcA17 LYS 36 HB3 -0.38 -0.07 0.06 -0.04 1.79 1.36 2jpcA17 LYS 36 HG3 -0.09 -0.01 0.00 -0.04 1.46 1.33 2jpcA17 LYS 36 HD3 -0.89 -0.04 -0.07 -0.04 1.68 0.64 2jpcA17 LYS 36 HE3 -0.12 -0.01 -0.05 -0.04 2.99 2.77 2jpcA17 LYS 36 HB2 -0.17 0.01 -0.03 -0.04 1.87 1.65 2jpcA17 LYS 36 HG2 -0.20 0.00 -0.20 -0.04 1.46 1.02 2jpcA17 LYS 36 HD2 -0.21 0.00 -0.06 -0.04 1.69 1.38 2jpcA17 LYS 36 HE2 -0.11 0.01 -0.03 -0.04 2.99 2.82 2jpcA17 LEU 37 H -0.11 0.77 -0.04 -0.55 8.37 8.45 2jpcA17 LEU 37 HA 0.03 0.12 0.74 -0.75 4.35 4.48 2jpcA17 LEU 37 HB3 -0.07 -0.06 0.21 -0.04 1.64 1.67 2jpcA17 LEU 37 HG -0.07 -0.01 0.01 -0.04 1.64 1.53 2jpcA17 LEU 37 HD13 -0.14 0.01 -0.22 -0.04 0.93 0.54 2jpcA17 LEU 37 HD23 -0.15 -0.03 -0.02 -0.04 0.89 0.65 2jpcA17 LEU 37 HB2 -0.13 0.15 0.17 -0.04 1.64 1.79 2jpcA17 HIS 38 H 0.03 0.03 -0.92 -0.55 8.41 7.02 2jpcA17 HIS 38 HA -0.02 -0.08 0.32 -0.75 4.63 4.09 2jpcA17 HIS 38 HB3 -0.02 -0.05 0.01 -0.04 3.20 3.10 2jpcA17 HIS 38 HD2 -0.03 0.10 -0.17 -0.04 6.97 6.82 2jpcA17 HIS 38 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.65 2jpcA17 HIS 38 HB2 -0.03 0.16 -0.19 -0.04 3.26 3.15 2jpcA17 ILE 39 H 0.01 0.05 0.04 -0.55 8.25 7.80 2jpcA17 ILE 39 HA 0.01 -0.19 0.31 -0.75 4.18 3.55 2jpcA17 ILE 39 HB 0.02 0.05 0.13 -0.04 1.89 2.05 2jpcA17 ILE 39 HG13 0.00 -0.04 -0.03 -0.04 1.21 1.10 2jpcA17 ILE 39 HG23 0.01 -0.03 -0.08 -0.04 0.93 0.80 2jpcA17 ILE 39 HD13 -0.02 0.03 0.04 -0.04 0.88 0.89 2jpcA17 ILE 39 HG12 0.01 0.00 0.02 -0.04 1.49 1.48 2jpcA17 SER 40 H -0.00 -0.10 0.15 -0.55 8.46 7.96 2jpcA17 SER 40 HA 0.00 0.00 0.39 -0.75 4.49 4.13 2jpcA17 SER 40 HB3 -0.04 -0.07 0.15 -0.04 3.93 3.93 2jpcA17 SER 40 HB2 -0.00 0.52 -0.37 -0.04 3.95 4.06 2jpcA17 ILE 41 H 0.00 0.16 0.15 -0.55 8.25 8.01 2jpcA17 ILE 41 HA -0.01 0.12 0.36 -0.75 4.18 3.89 2jpcA17 ILE 41 HB 0.02 0.03 0.10 -0.04 1.89 1.99 2jpcA17 ILE 41 HG13 0.04 0.03 -0.05 -0.04 1.21 1.19 2jpcA17 ILE 41 HG23 0.02 0.01 -0.04 -0.04 0.93 0.88 2jpcA17 ILE 41 HD13 0.01 -0.01 -0.30 -0.04 0.88 0.53 2jpcA17 ILE 41 HG12 0.02 -0.00 0.05 -0.04 1.49 1.52 2jpcA17 LYS 42 H 0.00 0.09 -0.22 -0.55 8.42 7.74 2jpcA17 LYS 42 HA 0.02 0.10 0.44 -0.75 4.32 4.13 2jpcA17 LYS 42 HB3 0.01 0.08 -0.04 -0.04 1.79 1.80 2jpcA17 LYS 42 HG3 0.01 0.01 0.06 -0.04 1.46 1.50 2jpcA17 LYS 42 HD3 0.01 0.03 0.00 -0.04 1.68 1.68 2jpcA17 LYS 42 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2jpcA17 LYS 42 HB2 0.01 -0.02 0.08 -0.04 1.87 1.90 2jpcA17 LYS 42 HG2 0.01 0.07 0.00 -0.04 1.46 1.50 2jpcA17 LYS 42 HD2 0.01 -0.10 -0.04 -0.04 1.69 1.52 2jpcA17 LYS 42 HE2 0.01 0.05 -0.00 -0.04 2.99 3.01 2jpcA17 THR 43 H -0.01 0.09 -0.23 -0.55 8.28 7.59 2jpcA17 THR 43 HA 0.01 0.02 0.39 -0.75 4.39 4.05 2jpcA17 THR 43 HB -0.03 0.19 0.22 -0.04 4.32 4.66 2jpcA17 THR 43 HG23 -0.04 -0.00 -0.05 -0.04 1.22 1.09 2jpcA17 VAL 44 H -0.03 0.37 -0.43 -0.55 8.24 7.59 2jpcA17 VAL 44 HA -0.19 0.02 0.43 -0.75 4.13 3.65 2jpcA17 VAL 44 HB -0.02 0.24 0.18 -0.04 2.12 2.48 2jpcA17 VAL 44 HG13 0.11 -0.02 -0.01 -0.04 0.97 1.00 2jpcA17 VAL 44 HG23 -0.25 0.01 -0.02 -0.04 0.95 0.65 2jpcA17 GLU 45 H 0.05 0.37 -0.15 -0.55 8.60 8.32 2jpcA17 GLU 45 HA 0.06 -0.02 0.39 -0.75 4.29 3.97 2jpcA17 GLU 45 HB3 0.03 0.05 0.12 -0.04 1.99 2.15 2jpcA17 GLU 45 HG3 0.03 -0.04 0.10 -0.04 2.34 2.39 2jpcA17 GLU 45 HB2 0.03 -0.02 0.24 -0.04 2.09 2.30 2jpcA17 GLU 45 HG2 0.02 0.01 -0.01 -0.04 2.34 2.32 2jpcA17 THR 46 H 0.06 0.33 -0.22 -0.55 8.28 7.90 2jpcA17 THR 46 HA 0.02 0.07 0.57 -0.75 4.39 4.31 2jpcA17 THR 46 HB 0.04 0.08 0.15 -0.04 4.32 4.55 2jpcA17 THR 46 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.14 2jpcA17 HIS 47 H 0.16 0.70 0.08 -0.55 8.41 8.81 2jpcA17 HIS 47 HA -0.01 -0.00 0.37 -0.75 4.63 4.23 2jpcA17 HIS 47 HB3 -0.01 0.25 0.16 -0.04 3.20 3.56 2jpcA17 HIS 47 HD2 -0.02 -0.03 -0.07 -0.04 6.97 6.80 2jpcA17 HIS 47 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.67 2jpcA17 HIS 47 HB2 -0.02 -0.07 0.05 -0.04 3.26 3.19 2jpcA17 ARG 48 H 0.12 0.90 -0.24 -0.55 8.46 8.69 2jpcA17 ARG 48 HA -0.51 -0.02 0.38 -0.75 4.34 3.44 2jpcA17 ARG 48 HB3 0.00 0.16 0.15 -0.04 1.80 2.07 2jpcA17 ARG 48 HG3 -0.02 -0.06 -0.10 -0.04 1.67 1.45 2jpcA17 ARG 48 HD3 0.01 -0.18 -0.05 -0.04 3.22 2.97 2jpcA17 ARG 48 HB2 0.05 0.04 0.08 -0.04 1.90 2.03 2jpcA17 ARG 48 HG2 -0.07 -0.02 -0.26 -0.04 1.67 1.29 2jpcA17 ARG 48 HD2 -0.00 0.10 -0.05 -0.04 3.22 3.23 2jpcA17 MET 49 H -0.03 0.43 -0.05 -0.55 8.47 8.26 2jpcA17 MET 49 HA -0.04 0.01 0.36 -0.75 4.52 4.09 2jpcA17 MET 49 HB3 -0.02 -0.01 -0.01 -0.04 2.03 1.95 2jpcA17 MET 49 HG3 -0.02 -0.04 0.13 -0.04 2.56 2.60 2jpcA17 MET 49 HE3 0.00 -0.02 0.04 -0.04 2.10 2.09 2jpcA17 MET 49 HB2 -0.01 0.15 0.26 -0.04 2.15 2.51 2jpcA17 MET 49 HG2 -0.02 -0.02 0.09 -0.04 2.63 2.64 2jpcA17 ASN 50 H -0.09 0.32 -0.81 -0.55 8.53 7.41 2jpcA17 ASN 50 HA -0.04 0.08 0.62 -0.75 4.76 4.66 2jpcA17 ASN 50 HB3 -0.05 -0.07 -0.03 -0.04 2.79 2.61 2jpcA17 ASN 50 HD21 -0.00 -0.05 0.01 -0.04 7.03 6.94 2jpcA17 ASN 50 HD22 -0.00 -0.02 -0.02 -0.04 7.74 7.66 2jpcA17 ASN 50 HB2 -0.06 0.21 0.19 -0.04 2.88 3.18 2jpcA17 MET 51 H -0.19 0.50 0.25 -0.55 8.47 8.49 2jpcA17 MET 51 HA -0.09 -0.01 0.38 -0.75 4.52 4.05 2jpcA17 MET 51 HB3 -0.15 -0.02 -0.05 -0.04 2.03 1.78 2jpcA17 MET 51 HG3 -0.08 -0.05 0.01 -0.04 2.56 2.39 2jpcA17 MET 51 HE3 0.04 -0.03 -0.12 -0.04 2.10 1.95 2jpcA17 MET 51 HB2 -0.37 0.06 0.21 -0.04 2.15 2.01 2jpcA17 MET 51 HG2 -0.07 0.01 -0.01 -0.04 2.63 2.51 2jpcA17 MET 52 H -0.08 0.50 -0.50 -0.55 8.47 7.85 2jpcA17 MET 52 HA -0.04 -0.01 0.58 -0.75 4.52 4.31 2jpcA17 MET 52 HB3 -0.04 0.35 0.09 -0.04 2.03 2.39 2jpcA17 MET 52 HG3 -0.03 -0.03 -0.10 -0.04 2.56 2.35 2jpcA17 MET 52 HE3 -0.04 -0.06 -0.34 -0.04 2.10 1.62 2jpcA17 MET 52 HB2 -0.05 0.07 0.09 -0.04 2.15 2.22 2jpcA17 MET 52 HG2 -0.06 0.17 -0.22 -0.04 2.63 2.47 2jpcA17 ARG 53 H -0.04 0.39 -0.02 -0.55 8.46 8.24 2jpcA17 ARG 53 HA -0.03 0.05 0.44 -0.75 4.34 4.04 2jpcA17 ARG 53 HB3 -0.03 -0.04 0.18 -0.04 1.80 1.88 2jpcA17 ARG 53 HG3 -0.03 0.28 0.21 -0.04 1.67 2.09 2jpcA17 ARG 53 HD3 -0.03 -0.03 0.04 -0.04 3.22 3.16 2jpcA17 ARG 53 HB2 -0.03 0.05 0.16 -0.04 1.90 2.04 2jpcA17 ARG 53 HG2 -0.04 -0.07 0.07 -0.04 1.67 1.59 2jpcA17 ARG 53 HD2 -0.02 -0.01 0.07 -0.04 3.22 3.21 2jpcA17 LYS 54 H -0.04 0.02 -1.04 -0.55 8.42 6.81 2jpcA17 LYS 54 HA -0.02 0.13 0.72 -0.75 4.32 4.39 2jpcA17 LYS 54 HB3 -0.02 -0.01 -0.03 -0.04 1.79 1.68 2jpcA17 LYS 54 HG3 -0.03 0.05 -0.09 -0.04 1.46 1.35 2jpcA17 LYS 54 HD3 -0.02 0.02 -0.05 -0.04 1.68 1.59 2jpcA17 LYS 54 HE3 -0.02 -0.12 -0.05 -0.04 2.99 2.76 2jpcA17 LYS 54 HB2 -0.04 0.05 0.11 -0.04 1.87 1.95 2jpcA17 LYS 54 HG2 -0.02 0.01 0.00 -0.04 1.46 1.41 2jpcA17 LYS 54 HD2 -0.03 -0.08 -0.09 -0.04 1.69 1.45 2jpcA17 LYS 54 HE2 -0.02 0.03 -0.04 -0.04 2.99 2.92 2jpcA17 LEU 55 H -0.02 0.33 0.06 -0.55 8.37 8.19 2jpcA17 LEU 55 HA -0.01 0.16 0.66 -0.75 4.35 4.41 2jpcA17 LEU 55 HB3 -0.01 0.00 0.04 -0.04 1.64 1.63 2jpcA17 LEU 55 HG -0.02 0.14 0.20 -0.04 1.64 1.92 2jpcA17 LEU 55 HD13 -0.00 -0.03 -0.04 -0.04 0.93 0.81 2jpcA17 LEU 55 HD23 -0.02 -0.07 0.04 -0.04 0.89 0.80 2jpcA17 LEU 55 HB2 -0.00 0.00 0.00 -0.04 1.64 1.60 2jpcA17 GLN 56 H -0.02 0.26 -0.19 -0.55 8.47 7.97 2jpcA17 GLN 56 HA -0.03 0.10 0.33 -0.75 4.36 4.01 2jpcA17 GLN 56 HB3 -0.01 -0.11 0.11 -0.04 2.02 1.97 2jpcA17 GLN 56 HG3 -0.01 0.07 -0.45 -0.04 2.39 1.96 2jpcA17 GLN 56 HE21 -0.02 0.03 -0.03 -0.04 6.97 6.91 2jpcA17 GLN 56 HE22 -0.02 -0.07 -0.02 -0.04 7.69 7.54 2jpcA17 GLN 56 HB2 -0.01 0.23 0.22 -0.04 2.15 2.55 2jpcA17 GLN 56 HG2 -0.02 0.05 -0.25 -0.04 2.40 2.14 2jpcA17 VAL 57 H -0.02 0.25 0.19 -0.55 8.24 8.12 2jpcA17 VAL 57 HA 0.03 0.21 0.84 -0.75 4.13 4.46 2jpcA17 VAL 57 HB 0.03 -0.13 -0.22 -0.04 2.12 1.75 2jpcA17 VAL 57 HG13 0.02 0.08 -0.28 -0.04 0.97 0.75 2jpcA17 VAL 57 HG23 -0.01 -0.02 -0.07 -0.04 0.95 0.81 2jpcA17 HIS 58 H 0.15 0.10 0.05 -0.55 8.41 8.16 2jpcA17 HIS 58 HA -0.00 0.14 0.36 -0.75 4.63 4.37 2jpcA17 HIS 58 HB3 0.00 -0.12 0.12 -0.04 3.20 3.16 2jpcA17 HIS 58 HD2 0.00 -0.03 -0.02 -0.04 6.97 6.88 2jpcA17 HIS 58 HE1 0.00 0.03 -0.01 -0.04 7.75 7.73 2jpcA17 HIS 58 HB2 0.00 -0.01 0.18 -0.04 3.26 3.40 2jpcA17 LYS 59 H 0.12 -0.12 -0.00 -0.55 8.42 7.87 2jpcA17 LYS 59 HA 0.03 0.38 0.79 -0.75 4.32 4.77 2jpcA17 LYS 59 HB3 0.05 -0.22 0.19 -0.04 1.79 1.77 2jpcA17 LYS 59 HG3 0.03 0.18 0.10 -0.04 1.46 1.72 2jpcA17 LYS 59 HD3 0.04 -0.04 0.04 -0.04 1.68 1.68 2jpcA17 LYS 59 HE3 0.03 0.07 0.02 -0.04 2.99 3.07 2jpcA17 LYS 59 HB2 0.08 0.07 -0.06 -0.04 1.87 1.92 2jpcA17 LYS 59 HG2 0.03 -0.12 0.13 -0.04 1.46 1.46 2jpcA17 LYS 59 HD2 0.05 0.06 -0.01 -0.04 1.69 1.75 2jpcA17 LYS 59 HE2 0.03 -0.02 0.03 -0.04 2.99 2.99 2jpcA17 VAL 60 H 0.03 0.18 0.14 -0.55 8.24 8.05 2jpcA17 VAL 60 HA 0.02 0.20 0.51 -0.75 4.13 4.11 2jpcA17 VAL 60 HB 0.03 -0.04 0.11 -0.04 2.12 2.18 2jpcA17 VAL 60 HG13 0.04 0.03 -0.04 -0.04 0.97 0.95 2jpcA17 VAL 60 HG23 0.04 0.03 0.00 -0.04 0.95 0.98 2jpcA17 THR 61 H 0.03 0.02 -0.02 -0.55 8.28 7.77 2jpcA17 THR 61 HA 0.03 0.22 0.44 -0.75 4.39 4.32 2jpcA17 THR 61 HB 0.02 0.04 0.10 -0.04 4.32 4.44 2jpcA17 THR 61 HG23 0.02 -0.01 0.06 -0.04 1.22 1.24 2jpcA17 GLU 62 H 0.04 -0.05 -0.13 -0.55 8.60 7.90 2jpcA17 GLU 62 HA 0.02 0.18 0.38 -0.75 4.29 4.12 2jpcA17 GLU 62 HB3 0.09 -0.19 0.09 -0.04 1.99 1.94 2jpcA17 GLU 62 HG3 0.04 0.10 0.01 -0.04 2.34 2.45 2jpcA17 GLU 62 HB2 0.03 0.04 0.11 -0.04 2.09 2.24 2jpcA17 GLU 62 HG2 0.09 -0.12 0.02 -0.04 2.34 2.29 2jpcA17 LEU 63 H 0.03 0.17 -0.56 -0.55 8.37 7.48 2jpcA17 LEU 63 HA 0.02 0.09 0.35 -0.75 4.35 4.06 2jpcA17 LEU 63 HB3 0.01 0.00 0.19 -0.04 1.64 1.81 2jpcA17 LEU 63 HG 0.00 -0.01 -0.12 -0.04 1.64 1.47 2jpcA17 LEU 63 HD13 -0.04 -0.00 -0.15 -0.04 0.93 0.70 2jpcA17 LEU 63 HD23 0.01 0.01 -0.19 -0.04 0.89 0.69 2jpcA17 LEU 63 HB2 0.00 0.01 -0.03 -0.04 1.64 1.58 2jpcA17 LEU 64 H 0.03 0.60 -0.23 -0.55 8.37 8.22 2jpcA17 LEU 64 HA 0.03 0.02 0.35 -0.75 4.35 4.00 2jpcA17 LEU 64 HB3 0.05 0.01 0.07 -0.04 1.64 1.73 2jpcA17 LEU 64 HG 0.02 0.01 0.05 -0.04 1.64 1.69 2jpcA17 LEU 64 HD13 0.03 -0.09 -0.12 -0.04 0.93 0.70 2jpcA17 LEU 64 HD23 0.00 -0.07 -0.12 -0.04 0.89 0.66 2jpcA17 LEU 64 HB2 0.04 0.18 0.24 -0.04 1.64 2.06 2jpcA17 ASN 65 H 0.03 0.34 -0.42 -0.55 8.53 7.93 2jpcA17 ASN 65 HA 0.03 -0.11 0.39 -0.75 4.76 4.32 2jpcA17 ASN 65 HB3 0.02 -0.02 -0.03 -0.04 2.79 2.71 2jpcA17 ASN 65 HD21 0.02 -0.10 0.02 -0.04 7.03 6.93 2jpcA17 ASN 65 HD22 0.01 0.01 0.05 -0.04 7.74 7.77 2jpcA17 ASN 65 HB2 0.02 0.22 0.13 -0.04 2.88 3.21 2jpcA17 CYS 66 H 0.02 0.32 -0.42 -0.55 8.50 7.87 2jpcA17 CYS 66 HA 0.02 0.03 0.41 -0.75 4.58 4.28 2jpcA17 CYS 66 HB3 0.01 -0.03 -0.04 -0.04 2.97 2.88 2jpcA17 CYS 66 HB2 0.02 -0.03 0.23 -0.04 2.97 3.14 2jpcA17 ALA 67 H 0.02 0.27 -0.22 -0.55 8.40 7.92 2jpcA17 ALA 67 HA 0.02 0.11 0.64 -0.75 4.34 4.35 2jpcA17 ALA 67 HB3 0.03 -0.02 0.09 -0.04 1.41 1.47 2jpcA17 ARG 68 H 0.04 0.97 0.24 -0.55 8.46 9.15 2jpcA17 ARG 68 HA 0.04 0.07 0.43 -0.75 4.34 4.12 2jpcA17 ARG 68 HB3 0.04 -0.26 -0.05 -0.04 1.80 1.50 2jpcA17 ARG 68 HG3 0.05 -0.05 -0.04 -0.04 1.67 1.59 2jpcA17 ARG 68 HD3 0.16 0.14 0.09 -0.04 3.22 3.57 2jpcA17 ARG 68 HB2 0.06 0.23 0.12 -0.04 1.90 2.27 2jpcA17 ARG 68 HG2 0.09 -0.11 -0.00 -0.04 1.67 1.60 2jpcA17 ARG 68 HD2 0.08 -0.00 0.02 -0.04 3.22 3.28 2jpcA17 ARG 69 H 0.03 0.19 0.03 -0.55 8.46 8.16 2jpcA17 ARG 69 HA 0.02 0.11 0.33 -0.75 4.34 4.04 2jpcA17 ARG 69 HB3 0.02 0.06 0.27 -0.04 1.80 2.11 2jpcA17 ARG 69 HG3 0.01 -0.08 0.03 -0.04 1.67 1.59 2jpcA17 ARG 69 HD3 0.01 0.21 0.03 -0.04 3.22 3.43 2jpcA17 ARG 69 HB2 0.02 0.11 -0.44 -0.04 1.90 1.55 2jpcA17 ARG 69 HG2 0.01 -0.05 0.02 -0.04 1.67 1.61 2jpcA17 ARG 69 HD2 0.01 -0.09 -0.02 -0.04 3.22 3.08 2jpcA17 MET 70 H 0.02 -0.06 -0.09 -0.55 8.47 7.79 2jpcA17 MET 70 HA 0.01 0.31 0.95 -0.75 4.52 5.04 2jpcA17 MET 70 HB3 0.02 -0.25 0.01 -0.04 2.03 1.77 2jpcA17 MET 70 HG3 0.00 0.01 -0.21 -0.04 2.56 2.33 2jpcA17 MET 70 HE3 -0.01 -0.02 -0.02 -0.04 2.10 2.01 2jpcA17 MET 70 HB2 0.01 0.17 -0.22 -0.04 2.15 2.07 2jpcA17 MET 70 HG2 0.00 -0.14 -0.06 -0.04 2.63 2.39 2jpcA17 ARG 71 H 0.02 0.03 -0.07 -0.55 8.46 7.88 2jpcA17 ARG 71 HA 0.01 0.17 0.45 -0.75 4.34 4.22 2jpcA17 ARG 71 HB3 0.00 -0.17 0.05 -0.04 1.80 1.65 2jpcA17 ARG 71 HG3 0.00 0.03 0.03 -0.04 1.67 1.69 2jpcA17 ARG 71 HD3 0.00 -0.07 -0.16 -0.04 3.22 2.95 2jpcA17 ARG 71 HB2 0.00 0.08 -0.37 -0.04 1.90 1.58 2jpcA17 ARG 71 HG2 0.00 0.06 0.13 -0.04 1.67 1.82 2jpcA17 ARG 71 HD2 0.00 -0.00 -0.03 -0.04 3.22 3.15 2jpcA17 LEU 72 H 0.01 0.04 0.08 -0.55 8.37 7.95 2jpcA17 LEU 72 HA 0.02 0.29 0.94 -0.75 4.35 4.84 2jpcA17 LEU 72 HB3 0.01 -0.17 0.12 -0.04 1.64 1.56 2jpcA17 LEU 72 HG 0.01 0.09 0.01 -0.04 1.64 1.71 2jpcA17 LEU 72 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 2jpcA17 LEU 72 HD23 0.02 0.00 -0.16 -0.04 0.89 0.71 2jpcA17 LEU 72 HB2 0.01 0.02 -0.02 -0.04 1.64 1.61 2jpcA17 ILE 73 H 0.01 0.06 0.14 -0.55 8.25 7.92 2jpcA17 ILE 73 HA 0.02 -0.00 0.38 -0.75 4.18 3.82 2jpcA17 ILE 73 HB 0.08 0.27 0.28 -0.04 1.89 2.48 2jpcA17 ILE 73 HG13 0.02 -0.18 -0.17 -0.04 1.21 0.85 2jpcA17 ILE 73 HG23 0.15 0.03 0.02 -0.04 0.93 1.08 2jpcA17 ILE 73 HD13 0.04 -0.03 -0.36 -0.04 0.88 0.49 2jpcA17 ILE 73 HG12 0.04 0.16 -0.10 -0.04 1.49 1.55 2jpcA17 GLU 74 H 0.03 0.07 0.07 -0.55 8.60 8.22 2jpcA17 GLU 74 HA 0.06 0.15 0.36 -0.75 4.29 4.11 2jpcA17 GLU 74 HB3 0.02 0.00 0.06 -0.04 1.99 2.04 2jpcA17 GLU 74 HG3 0.01 0.06 -0.06 -0.04 2.34 2.31 2jpcA17 GLU 74 HB2 0.04 0.03 0.07 -0.04 2.09 2.18 2jpcA17 GLU 74 HG2 0.02 -0.02 -0.10 -0.04 2.34 2.19 2jpcA17 TYR 75 H 0.05 -0.02 -0.41 -0.55 8.29 7.36 2jpcA17 TYR 75 HA -0.01 0.06 0.10 -0.75 4.56 3.95 2jpcA17 TYR 75 HB3 -0.01 -0.00 -0.00 -0.04 2.98 2.93 2jpcA17 TYR 75 HD2 -0.01 -0.01 -0.03 -0.04 7.15 7.05 2jpcA17 TYR 75 HE2 -0.02 0.05 -0.05 -0.04 6.85 6.78 2jpcA17 TYR 75 HB2 0.00 0.15 -0.43 -0.04 3.06 2.74