============================================================================= 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 -6.446 -3.525 -4.437 -99.200 -91.000 HIS 17 0.900 -11.036 -9.618 2.349 -99.200 -91.000 HIS 24 0.900 -1.187 -15.682 -3.885 -99.200 -91.000 HIS 33 0.900 4.652 -7.481 1.725 -99.200 -91.000 HIS 44 0.900 4.219 10.387 8.665 -99.200 -91.000 TYR 61 0.840 -10.683 1.173 -3.046 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpcA14 LEU 15 HA -0.03 0.04 0.21 -0.75 4.35 3.82 2jpcA14 LEU 15 HB3 -0.04 0.03 -0.06 -0.04 1.64 1.54 2jpcA14 LEU 15 HG -0.02 0.02 0.04 -0.04 1.64 1.63 2jpcA14 LEU 15 HD13 -0.02 0.02 0.01 -0.04 0.93 0.89 2jpcA14 LEU 15 HD23 -0.02 0.00 0.02 -0.04 0.89 0.85 2jpcA14 LEU 15 HB2 -0.03 -0.01 0.08 -0.04 1.64 1.64 2jpcA14 ARG 16 H -0.07 0.24 0.13 -0.55 8.46 8.20 2jpcA14 ARG 16 HA -0.12 0.15 0.51 -0.75 4.34 4.12 2jpcA14 ARG 16 HB3 -0.28 0.01 0.00 -0.04 1.80 1.49 2jpcA14 ARG 16 HG3 -0.22 0.05 0.03 -0.04 1.67 1.49 2jpcA14 ARG 16 HD3 -1.31 -0.06 -0.02 -0.04 3.22 1.79 2jpcA14 ARG 16 HB2 -0.14 0.04 0.19 -0.04 1.90 1.95 2jpcA14 ARG 16 HG2 -0.19 0.02 0.03 -0.04 1.67 1.50 2jpcA14 ARG 16 HD2 -0.98 0.02 -0.03 -0.04 3.22 2.19 2jpcA14 GLU 17 H -0.06 0.22 0.05 -0.55 8.60 8.26 2jpcA14 GLU 17 HA -0.01 0.08 0.53 -0.75 4.29 4.13 2jpcA14 GLU 17 HB3 -0.01 0.01 0.09 -0.04 1.99 2.04 2jpcA14 GLU 17 HG3 -0.02 -0.03 -0.02 -0.04 2.34 2.22 2jpcA14 GLU 17 HB2 -0.02 0.10 -0.02 -0.04 2.09 2.11 2jpcA14 GLU 17 HG2 -0.00 -0.01 -0.28 -0.04 2.34 2.01 2jpcA14 ARG 18 H -0.04 0.07 -0.67 -0.55 8.46 7.28 2jpcA14 ARG 18 HA -0.03 0.15 0.45 -0.75 4.34 4.15 2jpcA14 ARG 18 HB3 -0.03 0.05 -0.10 -0.04 1.80 1.67 2jpcA14 ARG 18 HG3 -0.02 -0.00 -0.05 -0.04 1.67 1.56 2jpcA14 ARG 18 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.15 2jpcA14 ARG 18 HB2 -0.03 0.04 0.01 -0.04 1.90 1.87 2jpcA14 ARG 18 HG2 -0.02 0.01 -0.03 -0.04 1.67 1.59 2jpcA14 ARG 18 HD2 -0.02 -0.00 -0.03 -0.04 3.22 3.13 2jpcA14 GLN 19 H -0.04 0.54 -0.15 -0.55 8.47 8.27 2jpcA14 GLN 19 HA -0.05 0.11 0.48 -0.75 4.36 4.15 2jpcA14 GLN 19 HB3 -0.04 0.11 0.15 -0.04 2.02 2.20 2jpcA14 GLN 19 HG3 -0.02 -0.06 -0.13 -0.04 2.39 2.13 2jpcA14 GLN 19 HE21 -0.02 -0.03 0.10 -0.04 6.97 6.97 2jpcA14 GLN 19 HE22 0.01 0.00 -0.00 -0.04 7.69 7.65 2jpcA14 GLN 19 HB2 -0.05 -0.02 0.05 -0.04 2.15 2.10 2jpcA14 GLN 19 HG2 -0.03 0.15 0.31 -0.04 2.40 2.78 2jpcA14 VAL 20 H -0.02 0.52 -0.07 -0.55 8.24 8.12 2jpcA14 VAL 20 HA -0.07 0.03 0.42 -0.75 4.13 3.76 2jpcA14 VAL 20 HB 0.03 -0.03 0.16 -0.04 2.12 2.24 2jpcA14 VAL 20 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.88 2jpcA14 VAL 20 HG23 0.15 -0.03 0.08 -0.04 0.95 1.10 2jpcA14 LEU 21 H -0.03 0.38 -0.23 -0.55 8.37 7.95 2jpcA14 LEU 21 HA -0.03 -0.05 0.28 -0.75 4.35 3.80 2jpcA14 LEU 21 HB3 -0.03 0.14 0.12 -0.04 1.64 1.83 2jpcA14 LEU 21 HG -0.02 0.04 -0.07 -0.04 1.64 1.54 2jpcA14 LEU 21 HD13 -0.01 -0.03 0.04 -0.04 0.93 0.88 2jpcA14 LEU 21 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 2jpcA14 LEU 21 HB2 -0.01 -0.02 0.18 -0.04 1.64 1.75 2jpcA14 LYS 22 H -0.07 0.15 -1.02 -0.55 8.42 6.92 2jpcA14 LYS 22 HA -0.06 0.06 0.42 -0.75 4.32 3.98 2jpcA14 LYS 22 HB3 -0.09 -0.06 0.02 -0.04 1.79 1.62 2jpcA14 LYS 22 HG3 -0.04 -0.02 0.01 -0.04 1.46 1.37 2jpcA14 LYS 22 HD3 -0.04 -0.05 -0.04 -0.04 1.68 1.51 2jpcA14 LYS 22 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 2jpcA14 LYS 22 HB2 -0.07 0.12 0.26 -0.04 1.87 2.13 2jpcA14 LYS 22 HG2 -0.04 -0.05 0.01 -0.04 1.46 1.34 2jpcA14 LYS 22 HD2 -0.03 -0.02 -0.05 -0.04 1.69 1.54 2jpcA14 LYS 22 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.88 2jpcA14 LEU 23 H -0.22 0.56 0.09 -0.55 8.37 8.25 2jpcA14 LEU 23 HA -0.49 0.04 0.43 -0.75 4.35 3.58 2jpcA14 LEU 23 HB3 -0.65 0.04 0.06 -0.04 1.64 1.05 2jpcA14 LEU 23 HG -0.25 0.20 0.32 -0.04 1.64 1.87 2jpcA14 LEU 23 HD13 -0.20 -0.02 -0.15 -0.04 0.93 0.52 2jpcA14 LEU 23 HD23 -0.20 -0.05 -0.02 -0.04 0.89 0.58 2jpcA14 LEU 23 HB2 -2.15 -0.13 -0.05 -0.04 1.64 -0.73 2jpcA14 ILE 24 H -0.16 1.20 0.01 -0.55 8.25 8.75 2jpcA14 ILE 24 HA -0.04 0.35 0.38 -0.75 4.18 4.12 2jpcA14 ILE 24 HB -0.05 0.09 -0.15 -0.04 1.89 1.74 2jpcA14 ILE 24 HG13 -0.01 0.19 0.04 -0.04 1.21 1.39 2jpcA14 ILE 24 HG23 -0.03 0.03 -0.17 -0.04 0.93 0.71 2jpcA14 ILE 24 HD13 -0.00 -0.04 -0.05 -0.04 0.88 0.74 2jpcA14 ILE 24 HG12 -0.01 -0.10 -0.05 -0.04 1.49 1.29 2jpcA14 ASP 25 H -0.07 0.49 -0.52 -0.55 8.40 7.75 2jpcA14 ASP 25 HA -0.02 -0.10 0.32 -0.75 4.63 4.08 2jpcA14 ASP 25 HB3 -0.04 0.29 0.17 -0.04 2.70 3.08 2jpcA14 ASP 25 HB2 -0.03 0.05 0.17 -0.04 2.71 2.86 2jpcA14 GLU 26 H -0.05 0.29 -0.36 -0.55 8.60 7.93 2jpcA14 GLU 26 HA 0.01 0.06 0.52 -0.75 4.29 4.13 2jpcA14 GLU 26 HB3 0.21 -0.11 -0.04 -0.04 1.99 2.00 2jpcA14 GLU 26 HG3 0.09 0.03 0.04 -0.04 2.34 2.46 2jpcA14 GLU 26 HB2 0.07 0.09 0.13 -0.04 2.09 2.34 2jpcA14 GLU 26 HG2 0.18 -0.08 0.01 -0.04 2.34 2.41 2jpcA14 GLY 27 H -0.01 0.77 -0.10 -0.55 8.43 8.54 2jpcA14 GLY 27 HA2 -0.34 0.06 0.23 -0.51 4.01 3.45 2jpcA14 GLY 27 HA3 -1.48 -0.10 0.53 -0.51 4.01 2.45 2jpcA14 TYR 28 H -0.45 0.13 0.05 -0.55 8.29 7.47 2jpcA14 TYR 28 HA 0.01 -0.12 0.31 -0.75 4.56 4.01 2jpcA14 TYR 28 HB3 -0.02 -0.28 0.03 -0.04 2.98 2.67 2jpcA14 TYR 28 HD2 -0.12 -0.09 -0.60 -0.04 7.15 6.30 2jpcA14 TYR 28 HE2 -0.02 0.07 -0.11 -0.04 6.85 6.76 2jpcA14 TYR 28 HB2 -0.08 0.42 -0.25 -0.04 3.06 3.11 2jpcA14 THR 29 H 0.06 0.11 -0.01 -0.55 8.28 7.89 2jpcA14 THR 29 HA 0.04 0.15 0.27 -0.75 4.39 4.10 2jpcA14 THR 29 HB 0.05 0.09 0.04 -0.04 4.32 4.46 2jpcA14 THR 29 HG23 0.09 0.04 0.06 -0.04 1.22 1.37 2jpcA14 ASN 30 H 0.09 -0.25 -0.10 -0.55 8.53 7.72 2jpcA14 ASN 30 HA 0.04 0.26 0.54 -0.75 4.76 4.85 2jpcA14 ASN 30 HB3 0.02 -0.01 0.04 -0.04 2.79 2.80 2jpcA14 ASN 30 HD21 0.00 -0.06 0.11 -0.04 7.03 7.04 2jpcA14 ASN 30 HD22 0.01 -0.01 0.06 -0.04 7.74 7.75 2jpcA14 ASN 30 HB2 0.06 -0.07 -0.02 -0.04 2.88 2.81 2jpcA14 HIS 31 H 0.15 0.12 0.13 -0.55 8.41 8.27 2jpcA14 HIS 31 HA 0.02 0.13 0.46 -0.75 4.63 4.49 2jpcA14 HIS 31 HB3 0.01 -0.04 0.13 -0.04 3.20 3.27 2jpcA14 HIS 31 HD2 0.01 0.02 0.02 -0.04 6.97 6.97 2jpcA14 HIS 31 HE1 0.01 0.06 -0.05 -0.04 7.75 7.73 2jpcA14 HIS 31 HB2 0.01 0.07 0.12 -0.04 3.26 3.42 2jpcA14 GLY 32 H 0.16 -0.04 -0.10 -0.55 8.43 7.90 2jpcA14 GLY 32 HA2 0.14 0.18 0.36 -0.51 4.01 4.18 2jpcA14 GLY 32 HA3 0.03 0.05 0.25 -0.51 4.01 3.83 2jpcA14 ILE 33 H 0.22 0.08 -0.32 -0.55 8.25 7.68 2jpcA14 ILE 33 HA 0.17 0.09 0.29 -0.75 4.18 3.98 2jpcA14 ILE 33 HB 0.10 0.19 0.05 -0.04 1.89 2.18 2jpcA14 ILE 33 HG13 -0.04 -0.01 0.05 -0.04 1.21 1.17 2jpcA14 ILE 33 HG23 0.04 -0.06 -0.07 -0.04 0.93 0.80 2jpcA14 ILE 33 HD13 -0.01 0.02 0.00 -0.04 0.88 0.85 2jpcA14 ILE 33 HG12 0.00 -0.03 -0.18 -0.04 1.49 1.24 2jpcA14 SER 34 H 0.03 0.28 -0.68 -0.55 8.46 7.55 2jpcA14 SER 34 HA -0.00 0.12 0.25 -0.75 4.49 4.10 2jpcA14 SER 34 HB3 -0.06 0.12 0.15 -0.04 3.93 4.10 2jpcA14 SER 34 HB2 -0.06 -0.38 0.07 -0.04 3.95 3.54 2jpcA14 GLU 35 H -0.00 0.38 -0.13 -0.55 8.60 8.31 2jpcA14 GLU 35 HA -0.03 0.02 0.43 -0.75 4.29 3.95 2jpcA14 GLU 35 HB3 0.06 0.03 0.03 -0.04 1.99 2.07 2jpcA14 GLU 35 HG3 0.02 0.06 0.11 -0.04 2.34 2.48 2jpcA14 GLU 35 HB2 -0.02 -0.04 0.11 -0.04 2.09 2.10 2jpcA14 GLU 35 HG2 0.05 -0.03 0.01 -0.04 2.34 2.33 2jpcA14 LYS 36 H 0.07 0.15 -0.60 -0.55 8.42 7.49 2jpcA14 LYS 36 HA 0.03 0.13 0.65 -0.75 4.32 4.38 2jpcA14 LYS 36 HB3 0.02 -0.05 0.11 -0.04 1.79 1.83 2jpcA14 LYS 36 HG3 -0.01 0.04 -0.03 -0.04 1.46 1.42 2jpcA14 LYS 36 HD3 -0.80 -0.08 -0.07 -0.04 1.68 0.69 2jpcA14 LYS 36 HE3 -0.07 0.02 -0.05 -0.04 2.99 2.86 2jpcA14 LYS 36 HB2 0.31 -0.06 -0.09 -0.04 1.87 1.98 2jpcA14 LYS 36 HG2 -0.11 -0.00 -0.17 -0.04 1.46 1.14 2jpcA14 LYS 36 HD2 0.16 -0.01 -0.07 -0.04 1.69 1.74 2jpcA14 LYS 36 HE2 -0.22 0.02 -0.04 -0.04 2.99 2.71 2jpcA14 LEU 37 H -0.01 0.78 0.17 -0.55 8.37 8.77 2jpcA14 LEU 37 HA -0.05 0.09 0.57 -0.75 4.35 4.20 2jpcA14 LEU 37 HB3 0.06 -0.04 0.03 -0.04 1.64 1.65 2jpcA14 LEU 37 HG -0.01 0.14 0.12 -0.04 1.64 1.85 2jpcA14 LEU 37 HD13 0.07 -0.03 -0.02 -0.04 0.93 0.91 2jpcA14 LEU 37 HD23 -0.05 -0.02 -0.15 -0.04 0.89 0.63 2jpcA14 LEU 37 HB2 0.05 -0.01 0.07 -0.04 1.64 1.71 2jpcA14 HIS 38 H 0.02 0.10 0.05 -0.55 8.41 8.04 2jpcA14 HIS 38 HA -0.00 0.02 0.28 -0.75 4.63 4.18 2jpcA14 HIS 38 HB3 0.00 -0.05 -0.09 -0.04 3.20 3.02 2jpcA14 HIS 38 HD2 0.00 -0.11 0.06 -0.04 6.97 6.87 2jpcA14 HIS 38 HE1 0.01 -0.06 0.04 -0.04 7.75 7.68 2jpcA14 HIS 38 HB2 0.01 -0.05 -0.41 -0.04 3.26 2.78 2jpcA14 ILE 39 H 0.12 0.14 0.09 -0.55 8.25 8.05 2jpcA14 ILE 39 HA -0.02 -0.13 0.36 -0.75 4.18 3.63 2jpcA14 ILE 39 HB -0.00 0.05 0.12 -0.04 1.89 2.02 2jpcA14 ILE 39 HG13 -0.02 -0.09 -0.12 -0.04 1.21 0.94 2jpcA14 ILE 39 HG23 0.02 0.02 0.10 -0.04 0.93 1.04 2jpcA14 ILE 39 HD13 -0.06 0.00 0.01 -0.04 0.88 0.79 2jpcA14 ILE 39 HG12 -0.01 0.04 0.00 -0.04 1.49 1.48 2jpcA14 SER 40 H -0.02 -0.00 0.26 -0.55 8.46 8.15 2jpcA14 SER 40 HA -0.01 0.05 0.42 -0.75 4.49 4.19 2jpcA14 SER 40 HB3 -0.00 -0.09 0.17 -0.04 3.93 3.97 2jpcA14 SER 40 HB2 0.02 0.29 -0.46 -0.04 3.95 3.77 2jpcA14 ILE 41 H -0.03 0.21 0.18 -0.55 8.25 8.06 2jpcA14 ILE 41 HA -0.04 0.11 0.40 -0.75 4.18 3.90 2jpcA14 ILE 41 HB -0.01 0.02 0.10 -0.04 1.89 1.95 2jpcA14 ILE 41 HG13 -0.04 -0.03 0.09 -0.04 1.21 1.18 2jpcA14 ILE 41 HG23 -0.00 0.02 -0.07 -0.04 0.93 0.83 2jpcA14 ILE 41 HD13 0.03 -0.01 -0.12 -0.04 0.88 0.74 2jpcA14 ILE 41 HG12 -0.02 0.23 -0.05 -0.04 1.49 1.61 2jpcA14 LYS 42 H -0.03 0.04 -0.47 -0.55 8.42 7.40 2jpcA14 LYS 42 HA -0.03 0.10 0.46 -0.75 4.32 4.09 2jpcA14 LYS 42 HB3 -0.02 0.08 -0.04 -0.04 1.79 1.77 2jpcA14 LYS 42 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.36 2jpcA14 LYS 42 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 2jpcA14 LYS 42 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.96 2jpcA14 LYS 42 HB2 -0.02 -0.03 0.07 -0.04 1.87 1.85 2jpcA14 LYS 42 HG2 -0.01 0.05 0.03 -0.04 1.46 1.48 2jpcA14 LYS 42 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 2jpcA14 LYS 42 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 2jpcA14 THR 43 H -0.06 0.20 -0.05 -0.55 8.28 7.82 2jpcA14 THR 43 HA -0.06 0.03 0.43 -0.75 4.39 4.04 2jpcA14 THR 43 HB -0.02 -0.03 0.19 -0.04 4.32 4.42 2jpcA14 THR 43 HG23 -0.08 0.01 -0.13 -0.04 1.22 0.98 2jpcA14 VAL 44 H -0.21 0.40 -0.25 -0.55 8.24 7.64 2jpcA14 VAL 44 HA -0.69 0.02 0.35 -0.75 4.13 3.06 2jpcA14 VAL 44 HB -0.11 0.17 0.16 -0.04 2.12 2.30 2jpcA14 VAL 44 HG13 -0.06 -0.00 -0.10 -0.04 0.97 0.77 2jpcA14 VAL 44 HG23 -0.07 -0.00 -0.07 -0.04 0.95 0.77 2jpcA14 GLU 45 H -0.13 0.39 -0.29 -0.55 8.60 8.03 2jpcA14 GLU 45 HA -0.04 -0.02 0.42 -0.75 4.29 3.90 2jpcA14 GLU 45 HB3 -0.04 0.20 0.20 -0.04 1.99 2.31 2jpcA14 GLU 45 HG3 -0.01 -0.08 0.08 -0.04 2.34 2.30 2jpcA14 GLU 45 HB2 -0.04 0.00 0.19 -0.04 2.09 2.21 2jpcA14 GLU 45 HG2 -0.01 0.02 -0.09 -0.04 2.34 2.22 2jpcA14 THR 46 H -0.08 0.39 -0.12 -0.55 8.28 7.93 2jpcA14 THR 46 HA 0.05 0.01 0.40 -0.75 4.39 4.10 2jpcA14 THR 46 HB 0.12 0.24 0.20 -0.04 4.32 4.84 2jpcA14 THR 46 HG23 0.11 -0.02 -0.03 -0.04 1.22 1.25 2jpcA14 HIS 47 H -0.05 0.41 -0.40 -0.55 8.41 7.82 2jpcA14 HIS 47 HA -0.00 0.00 0.52 -0.75 4.63 4.39 2jpcA14 HIS 47 HB3 -0.01 -0.11 -0.02 -0.04 3.20 3.01 2jpcA14 HIS 47 HD2 -0.01 -0.01 -0.02 -0.04 6.97 6.87 2jpcA14 HIS 47 HE1 0.00 -0.06 -0.04 -0.04 7.75 7.61 2jpcA14 HIS 47 HB2 -0.01 0.13 0.09 -0.04 3.26 3.44 2jpcA14 ARG 48 H 0.03 0.50 -0.04 -0.55 8.46 8.40 2jpcA14 ARG 48 HA 0.03 -0.05 0.34 -0.75 4.34 3.91 2jpcA14 ARG 48 HB3 0.01 0.23 0.22 -0.04 1.80 2.22 2jpcA14 ARG 48 HG3 0.01 -0.13 0.07 -0.04 1.67 1.58 2jpcA14 ARG 48 HD3 0.01 0.05 0.03 -0.04 3.22 3.27 2jpcA14 ARG 48 HB2 0.00 -0.02 0.19 -0.04 1.90 2.03 2jpcA14 ARG 48 HG2 0.02 -0.02 -0.03 -0.04 1.67 1.61 2jpcA14 ARG 48 HD2 0.01 -0.12 0.05 -0.04 3.22 3.11 2jpcA14 MET 49 H 0.04 0.38 -0.30 -0.55 8.47 8.04 2jpcA14 MET 49 HA 0.03 0.08 0.44 -0.75 4.52 4.32 2jpcA14 MET 49 HB3 0.03 0.05 -0.05 -0.04 2.03 2.01 2jpcA14 MET 49 HG3 0.02 -0.02 0.01 -0.04 2.56 2.53 2jpcA14 MET 49 HE3 0.01 0.00 -0.03 -0.04 2.10 2.04 2jpcA14 MET 49 HB2 0.03 0.05 0.11 -0.04 2.15 2.29 2jpcA14 MET 49 HG2 0.02 0.02 0.00 -0.04 2.63 2.63 2jpcA14 ASN 50 H 0.05 0.31 -0.13 -0.55 8.53 8.22 2jpcA14 ASN 50 HA 0.01 0.07 0.38 -0.75 4.76 4.46 2jpcA14 ASN 50 HB3 -0.01 -0.08 0.05 -0.04 2.79 2.71 2jpcA14 ASN 50 HD21 -0.09 -0.12 0.01 -0.04 7.03 6.80 2jpcA14 ASN 50 HD22 -0.02 0.01 -0.04 -0.04 7.74 7.64 2jpcA14 ASN 50 HB2 0.03 0.09 0.25 -0.04 2.88 3.21 2jpcA14 MET 51 H 0.03 0.78 -0.08 -0.55 8.47 8.66 2jpcA14 MET 51 HA 0.00 -0.01 0.43 -0.75 4.52 4.19 2jpcA14 MET 51 HB3 0.01 -0.04 0.01 -0.04 2.03 1.97 2jpcA14 MET 51 HG3 0.02 -0.11 0.08 -0.04 2.56 2.51 2jpcA14 MET 51 HE3 0.01 -0.00 -0.07 -0.04 2.10 2.00 2jpcA14 MET 51 HB2 0.02 0.19 0.09 -0.04 2.15 2.41 2jpcA14 MET 51 HG2 0.01 0.02 0.07 -0.04 2.63 2.69 2jpcA14 MET 52 H 0.02 0.43 -0.31 -0.55 8.47 8.07 2jpcA14 MET 52 HA 0.01 -0.26 0.47 -0.75 4.52 3.98 2jpcA14 MET 52 HB3 0.02 0.09 0.04 -0.04 2.03 2.13 2jpcA14 MET 52 HG3 0.04 0.06 -0.03 -0.04 2.56 2.58 2jpcA14 MET 52 HE3 0.02 0.01 -0.25 -0.04 2.10 1.85 2jpcA14 MET 52 HB2 0.02 0.11 0.07 -0.04 2.15 2.31 2jpcA14 MET 52 HG2 0.03 0.17 0.03 -0.04 2.63 2.82 2jpcA14 ARG 53 H 0.01 0.28 -0.75 -0.55 8.46 7.44 2jpcA14 ARG 53 HA 0.00 0.14 0.70 -0.75 4.34 4.43 2jpcA14 ARG 53 HB3 0.00 0.03 0.16 -0.04 1.80 1.95 2jpcA14 ARG 53 HG3 0.00 0.03 0.08 -0.04 1.67 1.74 2jpcA14 ARG 53 HD3 0.01 -0.03 -0.06 -0.04 3.22 3.09 2jpcA14 ARG 53 HB2 0.01 0.07 0.10 -0.04 1.90 2.04 2jpcA14 ARG 53 HG2 -0.00 -0.05 -0.04 -0.04 1.67 1.54 2jpcA14 ARG 53 HD2 0.01 0.00 -0.02 -0.04 3.22 3.17 2jpcA14 LYS 54 H -0.00 0.29 0.10 -0.55 8.42 8.25 2jpcA14 LYS 54 HA -0.01 0.16 0.70 -0.75 4.32 4.42 2jpcA14 LYS 54 HB3 -0.01 0.01 -0.00 -0.04 1.79 1.74 2jpcA14 LYS 54 HG3 -0.01 -0.07 0.01 -0.04 1.46 1.35 2jpcA14 LYS 54 HD3 -0.01 0.05 0.05 -0.04 1.68 1.73 2jpcA14 LYS 54 HE3 -0.01 0.13 -0.18 -0.04 2.99 2.89 2jpcA14 LYS 54 HB2 -0.01 -0.04 0.16 -0.04 1.87 1.94 2jpcA14 LYS 54 HG2 -0.01 -0.01 -0.05 -0.04 1.46 1.34 2jpcA14 LYS 54 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.60 2jpcA14 LYS 54 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.95 2jpcA14 LEU 55 H -0.00 0.43 0.19 -0.55 8.37 8.45 2jpcA14 LEU 55 HA -0.01 0.08 0.47 -0.75 4.35 4.14 2jpcA14 LEU 55 HB3 -0.01 -0.03 -0.02 -0.04 1.64 1.54 2jpcA14 LEU 55 HG -0.01 -0.04 0.02 -0.04 1.64 1.57 2jpcA14 LEU 55 HD13 -0.00 -0.06 0.11 -0.04 0.93 0.94 2jpcA14 LEU 55 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.82 2jpcA14 LEU 55 HB2 -0.00 -0.00 0.14 -0.04 1.64 1.73 2jpcA14 GLN 56 H -0.00 0.00 -0.12 -0.55 8.47 7.80 2jpcA14 GLN 56 HA -0.01 0.39 0.27 -0.75 4.36 4.25 2jpcA14 GLN 56 HB3 -0.02 -0.08 0.16 -0.04 2.02 2.04 2jpcA14 GLN 56 HG3 -0.01 0.18 -0.47 -0.04 2.39 2.05 2jpcA14 GLN 56 HE21 -0.01 0.07 -0.04 -0.04 6.97 6.95 2jpcA14 GLN 56 HE22 -0.01 -0.12 0.00 -0.04 7.69 7.52 2jpcA14 GLN 56 HB2 -0.02 0.09 0.41 -0.04 2.15 2.58 2jpcA14 GLN 56 HG2 -0.01 -0.14 -1.14 -0.04 2.40 1.07 2jpcA14 VAL 57 H -0.00 -0.10 -0.07 -0.55 8.24 7.52 2jpcA14 VAL 57 HA -0.05 0.23 0.54 -0.75 4.13 4.09 2jpcA14 VAL 57 HB 0.02 -0.06 -0.00 -0.04 2.12 2.04 2jpcA14 VAL 57 HG13 0.01 0.02 -0.08 -0.04 0.97 0.88 2jpcA14 VAL 57 HG23 -0.00 0.04 -0.17 -0.04 0.95 0.78 2jpcA14 HIS 58 H 0.09 -0.00 0.04 -0.55 8.41 7.99 2jpcA14 HIS 58 HA 0.00 0.32 0.93 -0.75 4.63 5.13 2jpcA14 HIS 58 HB3 0.00 -0.16 0.15 -0.04 3.20 3.16 2jpcA14 HIS 58 HD2 0.00 0.04 0.05 -0.04 6.97 7.02 2jpcA14 HIS 58 HE1 0.00 0.01 -0.02 -0.04 7.75 7.71 2jpcA14 HIS 58 HB2 0.00 -0.01 0.13 -0.04 3.26 3.34 2jpcA14 LYS 59 H 0.12 -0.02 0.16 -0.55 8.42 8.13 2jpcA14 LYS 59 HA 0.04 0.36 0.79 -0.75 4.32 4.76 2jpcA14 LYS 59 HB3 0.00 -0.15 0.11 -0.04 1.79 1.71 2jpcA14 LYS 59 HG3 0.02 0.13 0.16 -0.04 1.46 1.73 2jpcA14 LYS 59 HD3 -0.01 0.05 -0.04 -0.04 1.68 1.64 2jpcA14 LYS 59 HE3 -0.01 0.03 0.02 -0.04 2.99 2.99 2jpcA14 LYS 59 HB2 -0.00 0.09 -0.12 -0.04 1.87 1.80 2jpcA14 LYS 59 HG2 0.00 -0.10 0.14 -0.04 1.46 1.47 2jpcA14 LYS 59 HD2 0.00 0.06 0.02 -0.04 1.69 1.74 2jpcA14 LYS 59 HE2 -0.01 -0.09 0.04 -0.04 2.99 2.88 2jpcA14 VAL 60 H 0.01 0.22 0.17 -0.55 8.24 8.09 2jpcA14 VAL 60 HA 0.01 0.14 0.43 -0.75 4.13 3.95 2jpcA14 VAL 60 HB 0.01 -0.06 0.19 -0.04 2.12 2.22 2jpcA14 VAL 60 HG13 0.01 0.03 -0.05 -0.04 0.97 0.91 2jpcA14 VAL 60 HG23 0.01 0.03 0.08 -0.04 0.95 1.03 2jpcA14 THR 61 H 0.01 0.11 -0.02 -0.55 8.28 7.83 2jpcA14 THR 61 HA 0.01 0.14 0.36 -0.75 4.39 4.15 2jpcA14 THR 61 HB 0.01 0.06 0.10 -0.04 4.32 4.44 2jpcA14 THR 61 HG23 -0.00 -0.04 -0.00 -0.04 1.22 1.13 2jpcA14 GLU 62 H 0.03 -0.04 -0.41 -0.55 8.60 7.64 2jpcA14 GLU 62 HA 0.04 0.12 0.38 -0.75 4.29 4.08 2jpcA14 GLU 62 HB3 0.08 0.06 0.14 -0.04 1.99 2.22 2jpcA14 GLU 62 HG3 0.06 0.08 0.01 -0.04 2.34 2.44 2jpcA14 GLU 62 HB2 0.11 -0.14 0.16 -0.04 2.09 2.18 2jpcA14 GLU 62 HG2 0.09 -0.02 0.02 -0.04 2.34 2.39 2jpcA14 LEU 63 H 0.03 0.51 -0.07 -0.55 8.37 8.29 2jpcA14 LEU 63 HA 0.01 0.04 0.42 -0.75 4.35 4.07 2jpcA14 LEU 63 HB3 0.00 0.03 -0.02 -0.04 1.64 1.61 2jpcA14 LEU 63 HG 0.01 -0.05 -0.03 -0.04 1.64 1.53 2jpcA14 LEU 63 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.85 2jpcA14 LEU 63 HD23 0.00 -0.00 0.04 -0.04 0.89 0.89 2jpcA14 LEU 63 HB2 0.01 0.08 0.20 -0.04 1.64 1.89 2jpcA14 LEU 64 H 0.01 0.46 -0.35 -0.55 8.37 7.94 2jpcA14 LEU 64 HA -0.00 0.11 0.41 -0.75 4.35 4.12 2jpcA14 LEU 64 HB3 0.00 0.00 0.08 -0.04 1.64 1.68 2jpcA14 LEU 64 HG 0.00 -0.12 -0.23 -0.04 1.64 1.25 2jpcA14 LEU 64 HD13 -0.01 0.00 -0.06 -0.04 0.93 0.82 2jpcA14 LEU 64 HD23 -0.01 0.02 -0.21 -0.04 0.89 0.64 2jpcA14 LEU 64 HB2 0.01 0.12 0.15 -0.04 1.64 1.88 2jpcA14 ASN 65 H 0.02 0.43 -0.34 -0.55 8.53 8.09 2jpcA14 ASN 65 HA 0.02 -0.09 0.71 -0.75 4.76 4.64 2jpcA14 ASN 65 HB3 0.02 0.16 0.16 -0.04 2.79 3.09 2jpcA14 ASN 65 HD21 0.03 -0.03 -0.02 -0.04 7.03 6.97 2jpcA14 ASN 65 HD22 0.02 0.03 -0.03 -0.04 7.74 7.72 2jpcA14 ASN 65 HB2 0.02 -0.08 0.10 -0.04 2.88 2.88 2jpcA14 CYS 66 H 0.01 0.21 -0.50 -0.55 8.50 7.68 2jpcA14 CYS 66 HA 0.01 0.14 0.68 -0.75 4.58 4.65 2jpcA14 CYS 66 HB3 0.00 0.02 -0.01 -0.04 2.97 2.94 2jpcA14 CYS 66 HB2 0.01 -0.01 0.27 -0.04 2.97 3.19 2jpcA14 ALA 67 H -0.00 0.60 0.19 -0.55 8.40 8.65 2jpcA14 ALA 67 HA -0.00 0.05 0.39 -0.75 4.34 4.02 2jpcA14 ALA 67 HB3 -0.01 -0.02 0.12 -0.04 1.41 1.46 2jpcA14 ARG 68 H 0.00 0.21 -0.08 -0.55 8.46 8.04 2jpcA14 ARG 68 HA 0.01 0.06 0.36 -0.75 4.34 4.01 2jpcA14 ARG 68 HB3 0.02 -0.28 0.13 -0.04 1.80 1.62 2jpcA14 ARG 68 HG3 0.03 0.10 0.05 -0.04 1.67 1.81 2jpcA14 ARG 68 HD3 0.02 -0.14 -0.19 -0.04 3.22 2.88 2jpcA14 ARG 68 HB2 0.01 0.26 0.28 -0.04 1.90 2.42 2jpcA14 ARG 68 HG2 0.02 0.03 0.00 -0.04 1.67 1.69 2jpcA14 ARG 68 HD2 0.04 -0.13 -0.06 -0.04 3.22 3.02 2jpcA14 ARG 69 H 0.01 -0.04 -0.44 -0.55 8.46 7.44 2jpcA14 ARG 69 HA 0.01 0.27 0.32 -0.75 4.34 4.19 2jpcA14 ARG 69 HB3 0.01 0.02 0.32 -0.04 1.80 2.11 2jpcA14 ARG 69 HG3 0.01 0.05 0.09 -0.04 1.67 1.77 2jpcA14 ARG 69 HD3 0.00 -0.05 0.03 -0.04 3.22 3.16 2jpcA14 ARG 69 HB2 0.01 0.19 -0.48 -0.04 1.90 1.57 2jpcA14 ARG 69 HG2 0.01 -0.09 0.05 -0.04 1.67 1.60 2jpcA14 ARG 69 HD2 0.00 0.11 0.01 -0.04 3.22 3.31 2jpcA14 MET 70 H 0.02 -0.17 0.05 -0.55 8.47 7.83 2jpcA14 MET 70 HA 0.01 0.22 0.65 -0.75 4.52 4.65 2jpcA14 MET 70 HB3 0.02 -0.17 -0.15 -0.04 2.03 1.69 2jpcA14 MET 70 HG3 0.01 -0.01 0.04 -0.04 2.56 2.56 2jpcA14 MET 70 HE3 0.01 -0.02 -0.01 -0.04 2.10 2.05 2jpcA14 MET 70 HB2 0.02 0.13 -0.44 -0.04 2.15 1.82 2jpcA14 MET 70 HG2 0.02 0.01 -0.10 -0.04 2.63 2.52 2jpcA14 ARG 71 H 0.02 0.00 0.11 -0.55 8.46 8.04 2jpcA14 ARG 71 HA 0.02 -0.05 0.35 -0.75 4.34 3.91 2jpcA14 ARG 71 HB3 0.02 -0.04 0.19 -0.04 1.80 1.93 2jpcA14 ARG 71 HG3 0.02 0.04 -0.29 -0.04 1.67 1.39 2jpcA14 ARG 71 HD3 0.02 0.04 -0.02 -0.04 3.22 3.22 2jpcA14 ARG 71 HB2 0.01 0.33 0.21 -0.04 1.90 2.42 2jpcA14 ARG 71 HG2 0.02 -0.07 0.04 -0.04 1.67 1.61 2jpcA14 ARG 71 HD2 0.02 0.03 -0.03 -0.04 3.22 3.20 2jpcA14 LEU 72 H 0.03 0.02 -0.14 -0.55 8.37 7.73 2jpcA14 LEU 72 HA 0.02 -0.03 0.31 -0.75 4.35 3.89 2jpcA14 LEU 72 HB3 0.01 0.20 0.34 -0.04 1.64 2.15 2jpcA14 LEU 72 HG 0.02 -0.24 -0.95 -0.04 1.64 0.43 2jpcA14 LEU 72 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 2jpcA14 LEU 72 HD23 0.01 0.06 -0.06 -0.04 0.89 0.86 2jpcA14 LEU 72 HB2 0.02 -0.02 0.08 -0.04 1.64 1.67 2jpcA14 ILE 73 H 0.04 -0.07 0.14 -0.55 8.25 7.81 2jpcA14 ILE 73 HA 0.05 0.32 0.92 -0.75 4.18 4.71 2jpcA14 ILE 73 HB 0.07 0.07 -0.07 -0.04 1.89 1.91 2jpcA14 ILE 73 HG13 0.11 0.06 0.06 -0.04 1.21 1.40 2jpcA14 ILE 73 HG23 0.08 -0.06 0.09 -0.04 0.93 1.00 2jpcA14 ILE 73 HD13 0.18 0.05 0.07 -0.04 0.88 1.15 2jpcA14 ILE 73 HG12 0.20 -0.13 -0.17 -0.04 1.49 1.35 2jpcA14 GLU 74 H 0.06 -0.03 0.16 -0.55 8.60 8.24 2jpcA14 GLU 74 HA 0.05 0.01 0.33 -0.75 4.29 3.93 2jpcA14 GLU 74 HB3 0.01 0.05 0.27 -0.04 1.99 2.27 2jpcA14 GLU 74 HG3 0.02 -0.06 0.04 -0.04 2.34 2.30 2jpcA14 GLU 74 HB2 0.02 0.04 -0.46 -0.04 2.09 1.64 2jpcA14 GLU 74 HG2 0.01 0.01 0.06 -0.04 2.34 2.38 2jpcA14 TYR 75 H 0.18 -0.01 -0.19 -0.55 8.29 7.72 2jpcA14 TYR 75 HA -0.01 0.20 0.18 -0.75 4.56 4.18 2jpcA14 TYR 75 HB3 0.01 -0.09 0.08 -0.04 2.98 2.95 2jpcA14 TYR 75 HD2 -0.01 -0.02 0.08 -0.04 7.15 7.17 2jpcA14 TYR 75 HE2 -0.08 -0.05 0.01 -0.04 6.85 6.69 2jpcA14 TYR 75 HB2 0.01 0.09 0.07 -0.04 3.06 3.19