============================================================================= 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 -7.577 -3.972 -3.407 -99.200 -91.000 HIS 17 0.900 -10.548 -9.118 3.659 -99.200 -91.000 HIS 24 0.900 -2.657 -15.522 -4.674 -99.200 -91.000 HIS 33 0.900 5.704 -7.338 0.298 -99.200 -91.000 HIS 44 0.900 4.030 10.560 9.498 -99.200 -91.000 TYR 61 0.840 -9.866 4.796 -5.767 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpcA4 LEU 15 HA -0.04 0.05 0.20 -0.75 4.35 3.81 2jpcA4 LEU 15 HB3 -0.04 0.03 -0.04 -0.04 1.64 1.55 2jpcA4 LEU 15 HG -0.02 0.04 0.01 -0.04 1.64 1.63 2jpcA4 LEU 15 HD13 -0.03 0.00 -0.01 -0.04 0.93 0.86 2jpcA4 LEU 15 HD23 -0.02 0.01 0.03 -0.04 0.89 0.86 2jpcA4 LEU 15 HB2 -0.03 0.00 0.09 -0.04 1.64 1.66 2jpcA4 ARG 16 H -0.09 0.21 0.13 -0.55 8.46 8.17 2jpcA4 ARG 16 HA -0.19 0.15 0.48 -0.75 4.34 4.03 2jpcA4 ARG 16 HB3 -0.54 0.01 -0.01 -0.04 1.80 1.22 2jpcA4 ARG 16 HG3 -0.10 0.02 0.06 -0.04 1.67 1.61 2jpcA4 ARG 16 HD3 -0.05 -0.08 0.04 -0.04 3.22 3.10 2jpcA4 ARG 16 HB2 -0.13 0.01 0.19 -0.04 1.90 1.93 2jpcA4 ARG 16 HG2 0.06 0.03 0.03 -0.04 1.67 1.74 2jpcA4 ARG 16 HD2 -0.02 0.04 -0.02 -0.04 3.22 3.19 2jpcA4 GLU 17 H -0.14 0.19 0.04 -0.55 8.60 8.15 2jpcA4 GLU 17 HA -0.16 0.14 0.69 -0.75 4.29 4.21 2jpcA4 GLU 17 HB3 -0.03 0.01 0.06 -0.04 1.99 1.99 2jpcA4 GLU 17 HG3 -0.03 0.03 0.06 -0.04 2.34 2.35 2jpcA4 GLU 17 HB2 -0.05 0.08 0.03 -0.04 2.09 2.11 2jpcA4 GLU 17 HG2 0.00 0.01 -0.03 -0.04 2.34 2.28 2jpcA4 ARG 18 H -0.07 0.16 -0.32 -0.55 8.46 7.68 2jpcA4 ARG 18 HA -0.03 0.08 0.37 -0.75 4.34 4.01 2jpcA4 ARG 18 HB3 -0.03 0.04 -0.06 -0.04 1.80 1.71 2jpcA4 ARG 18 HG3 -0.03 -0.06 0.00 -0.04 1.67 1.54 2jpcA4 ARG 18 HD3 -0.02 -0.00 0.01 -0.04 3.22 3.16 2jpcA4 ARG 18 HB2 -0.04 0.13 0.05 -0.04 1.90 1.99 2jpcA4 ARG 18 HG2 -0.02 0.00 0.03 -0.04 1.67 1.64 2jpcA4 ARG 18 HD2 -0.02 0.07 0.02 -0.04 3.22 3.25 2jpcA4 GLN 19 H -0.08 0.31 -0.47 -0.55 8.47 7.68 2jpcA4 GLN 19 HA -0.05 0.15 0.61 -0.75 4.36 4.32 2jpcA4 GLN 19 HB3 -0.06 0.12 0.09 -0.04 2.02 2.13 2jpcA4 GLN 19 HG3 -0.07 -0.06 -0.24 -0.04 2.39 1.98 2jpcA4 GLN 19 HE21 -0.03 -0.03 0.00 -0.04 6.97 6.87 2jpcA4 GLN 19 HE22 -0.02 -0.03 -0.01 -0.04 7.69 7.60 2jpcA4 GLN 19 HB2 -0.06 -0.01 0.04 -0.04 2.15 2.08 2jpcA4 GLN 19 HG2 -0.11 0.11 0.14 -0.04 2.40 2.49 2jpcA4 VAL 20 H -0.09 0.24 -0.18 -0.55 8.24 7.66 2jpcA4 VAL 20 HA -0.04 0.10 0.51 -0.75 4.13 3.93 2jpcA4 VAL 20 HB -0.04 -0.02 0.17 -0.04 2.12 2.18 2jpcA4 VAL 20 HG13 0.07 -0.03 0.03 -0.04 0.97 0.99 2jpcA4 VAL 20 HG23 -0.10 -0.02 0.10 -0.04 0.95 0.90 2jpcA4 LEU 21 H -0.03 0.82 -0.12 -0.55 8.37 8.49 2jpcA4 LEU 21 HA 0.02 -0.02 0.37 -0.75 4.35 3.96 2jpcA4 LEU 21 HB3 -0.01 0.04 0.16 -0.04 1.64 1.78 2jpcA4 LEU 21 HG 0.02 0.05 -0.22 -0.04 1.64 1.45 2jpcA4 LEU 21 HD13 0.03 -0.03 -0.13 -0.04 0.93 0.76 2jpcA4 LEU 21 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 2jpcA4 LEU 21 HB2 -0.00 -0.05 0.10 -0.04 1.64 1.65 2jpcA4 LYS 22 H -0.01 0.40 -0.22 -0.55 8.42 8.04 2jpcA4 LYS 22 HA 0.02 0.03 0.29 -0.75 4.32 3.92 2jpcA4 LYS 22 HB3 -0.00 -0.01 -0.04 -0.04 1.79 1.70 2jpcA4 LYS 22 HG3 0.00 -0.04 0.07 -0.04 1.46 1.45 2jpcA4 LYS 22 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 2jpcA4 LYS 22 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.95 2jpcA4 LYS 22 HB2 -0.02 0.23 0.17 -0.04 1.87 2.21 2jpcA4 LYS 22 HG2 0.01 -0.01 0.05 -0.04 1.46 1.47 2jpcA4 LYS 22 HD2 -0.01 0.08 0.04 -0.04 1.69 1.76 2jpcA4 LYS 22 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 2jpcA4 LEU 23 H -0.03 0.22 -0.82 -0.55 8.37 7.19 2jpcA4 LEU 23 HA -0.04 0.07 0.50 -0.75 4.35 4.12 2jpcA4 LEU 23 HB3 -0.10 0.05 0.17 -0.04 1.64 1.72 2jpcA4 LEU 23 HG -0.67 -0.00 -0.10 -0.04 1.64 0.83 2jpcA4 LEU 23 HD13 -0.32 -0.02 -0.11 -0.04 0.93 0.45 2jpcA4 LEU 23 HD23 -0.30 -0.05 -0.39 -0.04 0.89 0.10 2jpcA4 LEU 23 HB2 -0.14 0.10 0.05 -0.04 1.64 1.61 2jpcA4 ILE 24 H 0.02 1.18 0.20 -0.55 8.25 9.11 2jpcA4 ILE 24 HA 0.16 -0.13 0.28 -0.75 4.18 3.74 2jpcA4 ILE 24 HB 0.05 0.21 0.13 -0.04 1.89 2.24 2jpcA4 ILE 24 HG13 0.09 0.14 0.04 -0.04 1.21 1.45 2jpcA4 ILE 24 HG23 0.05 0.01 -0.13 -0.04 0.93 0.82 2jpcA4 ILE 24 HD13 0.06 -0.04 0.02 -0.04 0.88 0.88 2jpcA4 ILE 24 HG12 0.07 -0.13 -0.01 -0.04 1.49 1.39 2jpcA4 ASP 25 H 0.07 0.58 -0.77 -0.55 8.40 7.73 2jpcA4 ASP 25 HA 0.09 -0.05 0.40 -0.75 4.63 4.31 2jpcA4 ASP 25 HB3 0.08 0.27 0.05 -0.04 2.70 3.06 2jpcA4 ASP 25 HB2 0.06 -0.10 -0.05 -0.04 2.71 2.58 2jpcA4 GLU 26 H 0.14 0.38 -0.07 -0.55 8.60 8.50 2jpcA4 GLU 26 HA 0.16 -0.02 0.36 -0.75 4.29 4.04 2jpcA4 GLU 26 HB3 0.23 -0.06 -0.03 -0.04 1.99 2.09 2jpcA4 GLU 26 HG3 0.15 0.03 0.09 -0.04 2.34 2.57 2jpcA4 GLU 26 HB2 0.30 0.14 0.17 -0.04 2.09 2.66 2jpcA4 GLU 26 HG2 0.16 -0.06 0.05 -0.04 2.34 2.44 2jpcA4 GLY 27 H 0.24 0.29 -0.50 -0.55 8.43 7.91 2jpcA4 GLY 27 HA2 -0.10 -0.01 0.22 -0.51 4.01 3.61 2jpcA4 GLY 27 HA3 -0.35 0.16 0.78 -0.51 4.01 4.09 2jpcA4 TYR 28 H 0.08 0.29 -0.04 -0.55 8.29 8.07 2jpcA4 TYR 28 HA 0.01 0.06 0.45 -0.75 4.56 4.32 2jpcA4 TYR 28 HB3 0.00 -0.31 -0.14 -0.04 2.98 2.49 2jpcA4 TYR 28 HD2 -0.02 -0.15 -0.33 -0.04 7.15 6.61 2jpcA4 TYR 28 HE2 -0.03 -0.01 -0.10 -0.04 6.85 6.67 2jpcA4 TYR 28 HB2 -0.00 0.08 -0.20 -0.04 3.06 2.90 2jpcA4 THR 29 H 0.02 0.22 0.03 -0.55 8.28 8.01 2jpcA4 THR 29 HA 0.05 0.11 0.38 -0.75 4.39 4.17 2jpcA4 THR 29 HB 0.04 -0.12 0.18 -0.04 4.32 4.38 2jpcA4 THR 29 HG23 0.03 -0.00 0.00 -0.04 1.22 1.21 2jpcA4 ASN 30 H 0.09 -0.08 0.02 -0.55 8.53 8.02 2jpcA4 ASN 30 HA 0.07 0.34 0.94 -0.75 4.76 5.35 2jpcA4 ASN 30 HB3 0.06 -0.01 0.00 -0.04 2.79 2.80 2jpcA4 ASN 30 HD21 0.03 -0.03 0.01 -0.04 7.03 7.00 2jpcA4 ASN 30 HD22 0.03 0.04 0.02 -0.04 7.74 7.78 2jpcA4 ASN 30 HB2 0.06 -0.04 0.08 -0.04 2.88 2.94 2jpcA4 HIS 31 H 0.16 0.18 0.16 -0.55 8.41 8.36 2jpcA4 HIS 31 HA 0.04 0.08 0.40 -0.75 4.63 4.38 2jpcA4 HIS 31 HB3 0.02 -0.01 0.13 -0.04 3.20 3.29 2jpcA4 HIS 31 HD2 0.02 0.02 0.04 -0.04 6.97 6.99 2jpcA4 HIS 31 HE1 0.02 0.08 -0.05 -0.04 7.75 7.76 2jpcA4 HIS 31 HB2 0.02 0.06 0.13 -0.04 3.26 3.43 2jpcA4 GLY 32 H 0.17 -0.10 -0.72 -0.55 8.43 7.24 2jpcA4 GLY 32 HA2 0.21 0.20 0.47 -0.51 4.01 4.39 2jpcA4 GLY 32 HA3 0.35 0.09 0.20 -0.51 4.01 4.15 2jpcA4 ILE 33 H 0.11 0.24 -0.20 -0.55 8.25 7.85 2jpcA4 ILE 33 HA -0.10 0.09 0.40 -0.75 4.18 3.81 2jpcA4 ILE 33 HB 0.03 0.05 0.05 -0.04 1.89 1.98 2jpcA4 ILE 33 HG13 0.09 0.29 0.03 -0.04 1.21 1.59 2jpcA4 ILE 33 HG23 -0.00 0.01 0.06 -0.04 0.93 0.95 2jpcA4 ILE 33 HD13 0.03 -0.02 0.07 -0.04 0.88 0.92 2jpcA4 ILE 33 HG12 0.04 -0.08 -0.06 -0.04 1.49 1.36 2jpcA4 SER 34 H -0.02 0.12 -0.89 -0.55 8.46 7.12 2jpcA4 SER 34 HA -0.00 0.37 0.22 -0.75 4.49 4.32 2jpcA4 SER 34 HB3 -0.03 0.06 0.01 -0.04 3.93 3.93 2jpcA4 SER 34 HB2 -0.03 -0.33 0.05 -0.04 3.95 3.61 2jpcA4 GLU 35 H -0.15 0.35 -0.07 -0.55 8.60 8.19 2jpcA4 GLU 35 HA -0.04 0.09 0.55 -0.75 4.29 4.14 2jpcA4 GLU 35 HB3 -0.03 0.05 -0.02 -0.04 1.99 1.95 2jpcA4 GLU 35 HG3 -0.16 -0.02 0.03 -0.04 2.34 2.14 2jpcA4 GLU 35 HB2 -0.26 0.09 0.18 -0.04 2.09 2.06 2jpcA4 GLU 35 HG2 -0.12 -0.07 -0.02 -0.04 2.34 2.09 2jpcA4 LYS 36 H -0.03 0.44 -0.15 -0.55 8.42 8.13 2jpcA4 LYS 36 HA -0.04 0.15 0.67 -0.75 4.32 4.35 2jpcA4 LYS 36 HB3 -0.42 -0.13 -0.03 -0.04 1.79 1.16 2jpcA4 LYS 36 HG3 0.00 -0.02 -0.05 -0.04 1.46 1.36 2jpcA4 LYS 36 HD3 -0.41 0.01 -0.17 -0.04 1.68 1.07 2jpcA4 LYS 36 HE3 -0.30 0.02 -0.07 -0.04 2.99 2.59 2jpcA4 LYS 36 HB2 0.01 0.01 0.04 -0.04 1.87 1.89 2jpcA4 LYS 36 HG2 -0.14 0.03 0.00 -0.04 1.46 1.32 2jpcA4 LYS 36 HD2 -1.47 -0.05 -0.15 -0.04 1.69 -0.03 2jpcA4 LYS 36 HE2 -0.05 0.00 -0.05 -0.04 2.99 2.84 2jpcA4 LEU 37 H -0.11 -0.04 -0.16 -0.55 8.37 7.51 2jpcA4 LEU 37 HA -0.18 0.09 0.55 -0.75 4.35 4.05 2jpcA4 LEU 37 HB3 -0.03 0.10 0.12 -0.04 1.64 1.80 2jpcA4 LEU 37 HG -0.07 0.00 -0.01 -0.04 1.64 1.52 2jpcA4 LEU 37 HD13 -0.14 -0.00 -0.07 -0.04 0.93 0.67 2jpcA4 LEU 37 HD23 -0.02 -0.03 -0.02 -0.04 0.89 0.79 2jpcA4 LEU 37 HB2 -0.10 -0.20 0.23 -0.04 1.64 1.53 2jpcA4 HIS 38 H 0.03 0.21 -0.06 -0.55 8.41 8.04 2jpcA4 HIS 38 HA -0.03 0.05 0.25 -0.75 4.63 4.14 2jpcA4 HIS 38 HB3 -0.02 -0.07 -0.09 -0.04 3.20 2.98 2jpcA4 HIS 38 HD2 -0.03 -0.02 -0.15 -0.04 6.97 6.73 2jpcA4 HIS 38 HE1 -0.01 -0.07 0.02 -0.04 7.75 7.65 2jpcA4 HIS 38 HB2 -0.02 -0.03 -0.39 -0.04 3.26 2.78 2jpcA4 ILE 39 H 0.01 0.15 0.13 -0.55 8.25 7.99 2jpcA4 ILE 39 HA -0.02 -0.18 0.38 -0.75 4.18 3.61 2jpcA4 ILE 39 HB -0.02 -0.06 0.08 -0.04 1.89 1.85 2jpcA4 ILE 39 HG13 -0.07 -0.00 0.12 -0.04 1.21 1.22 2jpcA4 ILE 39 HG23 -0.03 0.04 0.04 -0.04 0.93 0.93 2jpcA4 ILE 39 HD13 -0.04 -0.00 0.05 -0.04 0.88 0.84 2jpcA4 ILE 39 HG12 -0.08 0.06 0.09 -0.04 1.49 1.51 2jpcA4 SER 40 H 0.00 -0.04 0.21 -0.55 8.46 8.09 2jpcA4 SER 40 HA -0.01 0.03 0.48 -0.75 4.49 4.24 2jpcA4 SER 40 HB3 0.01 -0.04 0.15 -0.04 3.93 4.02 2jpcA4 SER 40 HB2 0.02 0.28 -0.42 -0.04 3.95 3.79 2jpcA4 ILE 41 H 0.00 0.21 0.14 -0.55 8.25 8.05 2jpcA4 ILE 41 HA 0.02 0.13 0.37 -0.75 4.18 3.95 2jpcA4 ILE 41 HB 0.02 0.04 0.10 -0.04 1.89 2.00 2jpcA4 ILE 41 HG13 0.02 -0.03 -0.03 -0.04 1.21 1.13 2jpcA4 ILE 41 HG23 0.03 0.02 -0.09 -0.04 0.93 0.84 2jpcA4 ILE 41 HD13 0.09 0.00 -0.05 -0.04 0.88 0.87 2jpcA4 ILE 41 HG12 0.04 0.07 -0.43 -0.04 1.49 1.13 2jpcA4 LYS 42 H -0.01 0.06 -0.34 -0.55 8.42 7.57 2jpcA4 LYS 42 HA -0.02 0.13 0.54 -0.75 4.32 4.21 2jpcA4 LYS 42 HB3 -0.03 0.09 -0.05 -0.04 1.79 1.76 2jpcA4 LYS 42 HG3 -0.01 -0.02 -0.00 -0.04 1.46 1.39 2jpcA4 LYS 42 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.62 2jpcA4 LYS 42 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 2jpcA4 LYS 42 HB2 -0.02 -0.02 0.08 -0.04 1.87 1.87 2jpcA4 LYS 42 HG2 -0.01 0.06 0.01 -0.04 1.46 1.47 2jpcA4 LYS 42 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.63 2jpcA4 LYS 42 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 2jpcA4 THR 43 H -0.05 0.07 -0.12 -0.55 8.28 7.64 2jpcA4 THR 43 HA -0.16 0.05 0.37 -0.75 4.39 3.90 2jpcA4 THR 43 HB -0.05 0.20 0.19 -0.04 4.32 4.62 2jpcA4 THR 43 HG23 -0.16 0.01 -0.08 -0.04 1.22 0.95 2jpcA4 VAL 44 H -0.05 0.40 -0.36 -0.55 8.24 7.68 2jpcA4 VAL 44 HA 0.01 0.05 0.45 -0.75 4.13 3.88 2jpcA4 VAL 44 HB 0.01 0.12 0.15 -0.04 2.12 2.36 2jpcA4 VAL 44 HG13 0.06 -0.02 0.01 -0.04 0.97 0.97 2jpcA4 VAL 44 HG23 0.06 0.04 0.00 -0.04 0.95 1.01 2jpcA4 GLU 45 H -0.03 0.35 -0.17 -0.55 8.60 8.20 2jpcA4 GLU 45 HA 0.01 -0.03 0.40 -0.75 4.29 3.90 2jpcA4 GLU 45 HB3 -0.03 0.16 0.17 -0.04 1.99 2.25 2jpcA4 GLU 45 HG3 0.00 -0.03 0.07 -0.04 2.34 2.35 2jpcA4 GLU 45 HB2 -0.01 0.01 0.25 -0.04 2.09 2.31 2jpcA4 GLU 45 HG2 0.00 -0.06 0.07 -0.04 2.34 2.31 2jpcA4 THR 46 H -0.10 0.39 -0.36 -0.55 8.28 7.66 2jpcA4 THR 46 HA -0.02 0.05 0.51 -0.75 4.39 4.17 2jpcA4 THR 46 HB -0.20 0.21 0.14 -0.04 4.32 4.43 2jpcA4 THR 46 HG23 -0.02 -0.01 -0.02 -0.04 1.22 1.13 2jpcA4 HIS 47 H -0.10 0.36 -0.10 -0.55 8.41 8.02 2jpcA4 HIS 47 HA 0.00 0.02 0.51 -0.75 4.63 4.41 2jpcA4 HIS 47 HB3 0.00 -0.10 0.03 -0.04 3.20 3.09 2jpcA4 HIS 47 HD2 0.00 -0.02 -0.10 -0.04 6.97 6.80 2jpcA4 HIS 47 HE1 -0.00 0.02 -0.04 -0.04 7.75 7.68 2jpcA4 HIS 47 HB2 0.01 0.08 0.22 -0.04 3.26 3.53 2jpcA4 ARG 48 H 0.06 0.77 -0.09 -0.55 8.46 8.65 2jpcA4 ARG 48 HA 0.06 -0.01 0.37 -0.75 4.34 4.00 2jpcA4 ARG 48 HB3 0.04 -0.10 0.02 -0.04 1.80 1.72 2jpcA4 ARG 48 HG3 0.04 0.16 -0.24 -0.04 1.67 1.59 2jpcA4 ARG 48 HD3 0.03 0.01 -0.02 -0.04 3.22 3.20 2jpcA4 ARG 48 HB2 0.03 0.26 0.21 -0.04 1.90 2.36 2jpcA4 ARG 48 HG2 0.05 -0.05 0.01 -0.04 1.67 1.65 2jpcA4 ARG 48 HD2 0.04 -0.11 0.03 -0.04 3.22 3.14 2jpcA4 MET 49 H 0.03 0.44 -0.11 -0.55 8.47 8.29 2jpcA4 MET 49 HA 0.02 0.04 0.35 -0.75 4.52 4.19 2jpcA4 MET 49 HB3 0.02 0.02 -0.04 -0.04 2.03 1.99 2jpcA4 MET 49 HG3 0.01 0.02 0.06 -0.04 2.56 2.61 2jpcA4 MET 49 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 2jpcA4 MET 49 HB2 0.02 0.12 0.15 -0.04 2.15 2.40 2jpcA4 MET 49 HG2 0.02 -0.06 0.04 -0.04 2.63 2.59 2jpcA4 ASN 50 H 0.06 0.29 -0.45 -0.55 8.53 7.87 2jpcA4 ASN 50 HA 0.03 0.08 0.41 -0.75 4.76 4.52 2jpcA4 ASN 50 HB3 0.03 -0.09 0.00 -0.04 2.79 2.69 2jpcA4 ASN 50 HD21 0.06 -0.05 0.01 -0.04 7.03 7.00 2jpcA4 ASN 50 HD22 0.07 0.47 0.15 -0.04 7.74 8.38 2jpcA4 ASN 50 HB2 0.09 0.10 0.26 -0.04 2.88 3.29 2jpcA4 MET 51 H 0.04 0.71 -0.02 -0.55 8.47 8.65 2jpcA4 MET 51 HA 0.01 -0.02 0.43 -0.75 4.52 4.19 2jpcA4 MET 51 HB3 0.02 -0.05 -0.01 -0.04 2.03 1.95 2jpcA4 MET 51 HG3 0.02 -0.04 0.11 -0.04 2.56 2.61 2jpcA4 MET 51 HE3 0.04 -0.01 -0.09 -0.04 2.10 1.99 2jpcA4 MET 51 HB2 0.03 0.15 0.15 -0.04 2.15 2.45 2jpcA4 MET 51 HG2 0.01 -0.03 0.03 -0.04 2.63 2.60 2jpcA4 MET 52 H 0.03 0.60 -0.19 -0.55 8.47 8.36 2jpcA4 MET 52 HA 0.02 -0.11 0.21 -0.75 4.52 3.88 2jpcA4 MET 52 HB3 0.01 0.18 -0.02 -0.04 2.03 2.15 2jpcA4 MET 52 HG3 0.03 -0.05 -0.05 -0.04 2.56 2.45 2jpcA4 MET 52 HE3 0.03 0.01 -0.39 -0.04 2.10 1.71 2jpcA4 MET 52 HB2 0.02 0.08 0.02 -0.04 2.15 2.22 2jpcA4 MET 52 HG2 0.03 0.22 -0.06 -0.04 2.63 2.78 2jpcA4 ARG 53 H 0.01 0.20 -0.77 -0.55 8.46 7.35 2jpcA4 ARG 53 HA -0.00 0.15 0.71 -0.75 4.34 4.45 2jpcA4 ARG 53 HB3 0.01 -0.03 0.05 -0.04 1.80 1.79 2jpcA4 ARG 53 HG3 -0.00 0.01 0.09 -0.04 1.67 1.73 2jpcA4 ARG 53 HD3 0.01 0.12 -0.02 -0.04 3.22 3.29 2jpcA4 ARG 53 HB2 0.01 0.21 0.22 -0.04 1.90 2.29 2jpcA4 ARG 53 HG2 0.00 -0.06 0.01 -0.04 1.67 1.58 2jpcA4 ARG 53 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.15 2jpcA4 LYS 54 H 0.01 0.59 0.18 -0.55 8.42 8.64 2jpcA4 LYS 54 HA 0.00 0.09 0.53 -0.75 4.32 4.19 2jpcA4 LYS 54 HB3 -0.00 -0.01 0.01 -0.04 1.79 1.74 2jpcA4 LYS 54 HG3 -0.00 -0.09 0.02 -0.04 1.46 1.34 2jpcA4 LYS 54 HD3 0.00 0.03 -0.00 -0.04 1.68 1.67 2jpcA4 LYS 54 HE3 -0.00 -0.05 0.01 -0.04 2.99 2.91 2jpcA4 LYS 54 HB2 0.00 -0.02 0.19 -0.04 1.87 2.00 2jpcA4 LYS 54 HG2 0.00 0.02 0.04 -0.04 1.46 1.48 2jpcA4 LYS 54 HD2 -0.00 0.03 0.05 -0.04 1.69 1.73 2jpcA4 LYS 54 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 2jpcA4 LEU 55 H 0.01 0.57 0.15 -0.55 8.37 8.55 2jpcA4 LEU 55 HA 0.00 0.08 0.41 -0.75 4.35 4.09 2jpcA4 LEU 55 HB3 0.01 -0.03 0.03 -0.04 1.64 1.61 2jpcA4 LEU 55 HG 0.01 -0.05 0.01 -0.04 1.64 1.56 2jpcA4 LEU 55 HD13 0.01 -0.06 0.01 -0.04 0.93 0.85 2jpcA4 LEU 55 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2jpcA4 LEU 55 HB2 0.01 -0.03 -0.03 -0.04 1.64 1.56 2jpcA4 GLN 56 H 0.00 -0.00 -1.03 -0.55 8.47 6.89 2jpcA4 GLN 56 HA -0.01 0.32 0.27 -0.75 4.36 4.18 2jpcA4 GLN 56 HB3 -0.02 -0.10 0.22 -0.04 2.02 2.09 2jpcA4 GLN 56 HG3 -0.01 0.09 -0.03 -0.04 2.39 2.40 2jpcA4 GLN 56 HE21 -0.01 0.04 0.03 -0.04 6.97 6.99 2jpcA4 GLN 56 HE22 -0.01 -0.08 0.03 -0.04 7.69 7.58 2jpcA4 GLN 56 HB2 -0.01 0.07 -0.44 -0.04 2.15 1.73 2jpcA4 GLN 56 HG2 -0.01 0.08 0.10 -0.04 2.40 2.53 2jpcA4 VAL 57 H 0.00 -0.08 -0.40 -0.55 8.24 7.21 2jpcA4 VAL 57 HA 0.00 0.21 0.61 -0.75 4.13 4.20 2jpcA4 VAL 57 HB 0.05 -0.19 0.01 -0.04 2.12 1.96 2jpcA4 VAL 57 HG13 0.02 0.09 -0.22 -0.04 0.97 0.82 2jpcA4 VAL 57 HG23 0.04 -0.03 -0.26 -0.04 0.95 0.65 2jpcA4 HIS 58 H 0.13 0.02 0.03 -0.55 8.41 8.04 2jpcA4 HIS 58 HA 0.01 0.25 0.65 -0.75 4.63 4.79 2jpcA4 HIS 58 HB3 0.01 -0.15 0.16 -0.04 3.20 3.17 2jpcA4 HIS 58 HD2 0.01 -0.03 -0.02 -0.04 6.97 6.88 2jpcA4 HIS 58 HE1 0.01 0.03 -0.01 -0.04 7.75 7.73 2jpcA4 HIS 58 HB2 0.01 -0.01 0.18 -0.04 3.26 3.40 2jpcA4 LYS 59 H 0.14 -0.03 0.13 -0.55 8.42 8.11 2jpcA4 LYS 59 HA 0.06 0.37 0.83 -0.75 4.32 4.83 2jpcA4 LYS 59 HB3 0.05 -0.18 0.10 -0.04 1.79 1.72 2jpcA4 LYS 59 HG3 0.04 0.16 0.14 -0.04 1.46 1.76 2jpcA4 LYS 59 HD3 0.03 -0.01 0.03 -0.04 1.68 1.69 2jpcA4 LYS 59 HE3 0.03 -0.00 0.03 -0.04 2.99 3.00 2jpcA4 LYS 59 HB2 0.08 0.10 -0.06 -0.04 1.87 1.95 2jpcA4 LYS 59 HG2 0.04 -0.15 0.15 -0.04 1.46 1.45 2jpcA4 LYS 59 HD2 0.05 0.04 -0.02 -0.04 1.69 1.73 2jpcA4 LYS 59 HE2 0.03 0.00 0.02 -0.04 2.99 2.99 2jpcA4 VAL 60 H 0.04 0.22 0.14 -0.55 8.24 8.10 2jpcA4 VAL 60 HA 0.04 0.15 0.40 -0.75 4.13 3.97 2jpcA4 VAL 60 HB 0.04 -0.02 0.11 -0.04 2.12 2.21 2jpcA4 VAL 60 HG13 0.05 0.03 0.02 -0.04 0.97 1.02 2jpcA4 VAL 60 HG23 0.04 0.03 0.07 -0.04 0.95 1.05 2jpcA4 THR 61 H 0.03 0.08 -0.11 -0.55 8.28 7.73 2jpcA4 THR 61 HA 0.03 0.15 0.40 -0.75 4.39 4.22 2jpcA4 THR 61 HB 0.02 -0.07 0.09 -0.04 4.32 4.32 2jpcA4 THR 61 HG23 0.01 0.04 -0.10 -0.04 1.22 1.13 2jpcA4 GLU 62 H 0.04 0.00 -0.17 -0.55 8.60 7.92 2jpcA4 GLU 62 HA 0.03 0.12 0.35 -0.75 4.29 4.03 2jpcA4 GLU 62 HB3 0.09 -0.01 0.05 -0.04 1.99 2.07 2jpcA4 GLU 62 HG3 0.04 0.05 0.05 -0.04 2.34 2.44 2jpcA4 GLU 62 HB2 0.06 -0.09 0.15 -0.04 2.09 2.17 2jpcA4 GLU 62 HG2 0.03 0.04 0.10 -0.04 2.34 2.47 2jpcA4 LEU 63 H 0.04 0.25 -0.59 -0.55 8.37 7.52 2jpcA4 LEU 63 HA 0.04 0.08 0.48 -0.75 4.35 4.19 2jpcA4 LEU 63 HB3 0.04 0.06 0.16 -0.04 1.64 1.86 2jpcA4 LEU 63 HG 0.04 0.04 -0.28 -0.04 1.64 1.40 2jpcA4 LEU 63 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 2jpcA4 LEU 63 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 2jpcA4 LEU 63 HB2 0.04 -0.00 -0.04 -0.04 1.64 1.59 2jpcA4 LEU 64 H 0.04 0.67 0.03 -0.55 8.37 8.56 2jpcA4 LEU 64 HA 0.06 0.02 0.30 -0.75 4.35 3.97 2jpcA4 LEU 64 HB3 0.06 -0.01 0.01 -0.04 1.64 1.66 2jpcA4 LEU 64 HG 0.06 0.13 -0.11 -0.04 1.64 1.69 2jpcA4 LEU 64 HD13 0.05 -0.09 -0.14 -0.04 0.93 0.71 2jpcA4 LEU 64 HD23 0.04 -0.01 0.03 -0.04 0.89 0.90 2jpcA4 LEU 64 HB2 0.04 0.11 0.24 -0.04 1.64 1.99 2jpcA4 ASN 65 H 0.04 0.31 -0.52 -0.55 8.53 7.81 2jpcA4 ASN 65 HA 0.04 -0.01 0.46 -0.75 4.76 4.50 2jpcA4 ASN 65 HB3 0.02 -0.03 -0.02 -0.04 2.79 2.72 2jpcA4 ASN 65 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 2jpcA4 ASN 65 HD22 0.01 0.04 -0.06 -0.04 7.74 7.70 2jpcA4 ASN 65 HB2 0.03 0.21 0.10 -0.04 2.88 3.17 2jpcA4 CYS 66 H 0.03 0.28 -0.24 -0.55 8.50 8.02 2jpcA4 CYS 66 HA 0.02 0.01 0.40 -0.75 4.58 4.25 2jpcA4 CYS 66 HB3 0.02 -0.02 0.01 -0.04 2.97 2.94 2jpcA4 CYS 66 HB2 0.03 0.00 0.32 -0.04 2.97 3.28 2jpcA4 ALA 67 H 0.03 0.44 -0.09 -0.55 8.40 8.23 2jpcA4 ALA 67 HA 0.02 0.03 0.30 -0.75 4.34 3.94 2jpcA4 ALA 67 HB3 0.04 0.00 -0.01 -0.04 1.41 1.41 2jpcA4 ARG 68 H 0.04 0.22 -0.48 -0.55 8.46 7.69 2jpcA4 ARG 68 HA 0.01 0.04 0.35 -0.75 4.34 3.99 2jpcA4 ARG 68 HB3 0.02 -0.00 0.26 -0.04 1.80 2.03 2jpcA4 ARG 68 HG3 -0.04 0.12 0.07 -0.04 1.67 1.77 2jpcA4 ARG 68 HD3 0.01 -0.14 0.13 -0.04 3.22 3.18 2jpcA4 ARG 68 HB2 0.04 0.16 0.20 -0.04 1.90 2.26 2jpcA4 ARG 68 HG2 -0.02 -0.12 -0.08 -0.04 1.67 1.41 2jpcA4 ARG 68 HD2 0.04 0.19 0.06 -0.04 3.22 3.48 2jpcA4 ARG 69 H 0.01 0.63 -0.03 -0.55 8.46 8.52 2jpcA4 ARG 69 HA 0.01 0.01 0.33 -0.75 4.34 3.93 2jpcA4 ARG 69 HB3 -0.00 -0.05 0.32 -0.04 1.80 2.03 2jpcA4 ARG 69 HG3 0.01 0.03 0.08 -0.04 1.67 1.75 2jpcA4 ARG 69 HD3 0.00 -0.05 0.02 -0.04 3.22 3.14 2jpcA4 ARG 69 HB2 0.00 0.16 -0.47 -0.04 1.90 1.55 2jpcA4 ARG 69 HG2 0.00 -0.08 0.08 -0.04 1.67 1.63 2jpcA4 ARG 69 HD2 0.01 0.10 -0.03 -0.04 3.22 3.26 2jpcA4 MET 70 H 0.00 -0.09 -0.05 -0.55 8.47 7.78 2jpcA4 MET 70 HA -0.01 0.18 0.55 -0.75 4.52 4.49 2jpcA4 MET 70 HB3 -0.02 -0.13 -0.17 -0.04 2.03 1.67 2jpcA4 MET 70 HG3 -0.02 0.22 -0.01 -0.04 2.56 2.71 2jpcA4 MET 70 HE3 -0.04 0.02 -0.01 -0.04 2.10 2.03 2jpcA4 MET 70 HB2 -0.03 0.04 -0.32 -0.04 2.15 1.81 2jpcA4 MET 70 HG2 -0.02 -0.01 0.12 -0.04 2.63 2.67 2jpcA4 ARG 71 H 0.00 0.01 0.12 -0.55 8.46 8.04 2jpcA4 ARG 71 HA 0.01 -0.03 0.33 -0.75 4.34 3.89 2jpcA4 ARG 71 HB3 0.01 -0.02 0.15 -0.04 1.80 1.89 2jpcA4 ARG 71 HG3 0.01 -0.18 -0.48 -0.04 1.67 0.98 2jpcA4 ARG 71 HD3 0.00 0.08 -0.07 -0.04 3.22 3.19 2jpcA4 ARG 71 HB2 0.00 0.29 0.32 -0.04 1.90 2.48 2jpcA4 ARG 71 HG2 0.01 -0.03 -0.06 -0.04 1.67 1.55 2jpcA4 ARG 71 HD2 0.01 0.01 -0.14 -0.04 3.22 3.06 2jpcA4 LEU 72 H -0.00 -0.10 0.03 -0.55 8.37 7.75 2jpcA4 LEU 72 HA -0.00 0.31 0.85 -0.75 4.35 4.75 2jpcA4 LEU 72 HB3 -0.02 -0.10 -0.05 -0.04 1.64 1.42 2jpcA4 LEU 72 HG -0.01 0.11 -0.05 -0.04 1.64 1.65 2jpcA4 LEU 72 HD13 -0.02 0.02 -0.08 -0.04 0.93 0.80 2jpcA4 LEU 72 HD23 -0.01 0.00 -0.07 -0.04 0.89 0.77 2jpcA4 LEU 72 HB2 -0.03 -0.04 -0.03 -0.04 1.64 1.50 2jpcA4 ILE 73 H 0.01 -0.04 0.11 -0.55 8.25 7.78 2jpcA4 ILE 73 HA 0.08 0.01 0.29 -0.75 4.18 3.80 2jpcA4 ILE 73 HB 0.02 0.32 0.05 -0.04 1.89 2.24 2jpcA4 ILE 73 HG13 0.02 0.02 -0.13 -0.04 1.21 1.09 2jpcA4 ILE 73 HG23 0.03 0.00 0.03 -0.04 0.93 0.96 2jpcA4 ILE 73 HD13 0.05 -0.01 -0.03 -0.04 0.88 0.86 2jpcA4 ILE 73 HG12 0.02 -0.10 -0.45 -0.04 1.49 0.92 2jpcA4 GLU 74 H 0.02 -0.09 -0.00 -0.55 8.60 7.98 2jpcA4 GLU 74 HA 0.04 0.29 0.96 -0.75 4.29 4.82 2jpcA4 GLU 74 HB3 -0.01 0.02 0.02 -0.04 1.99 1.97 2jpcA4 GLU 74 HG3 0.01 0.04 0.04 -0.04 2.34 2.40 2jpcA4 GLU 74 HB2 -0.01 -0.07 -0.11 -0.04 2.09 1.87 2jpcA4 GLU 74 HG2 0.01 0.03 -0.06 -0.04 2.34 2.27 2jpcA4 TYR 75 H -0.04 -0.01 0.05 -0.55 8.29 7.73 2jpcA4 TYR 75 HA -0.00 0.06 0.20 -0.75 4.56 4.07 2jpcA4 TYR 75 HB3 -0.01 0.08 0.05 -0.04 2.98 3.06 2jpcA4 TYR 75 HD2 -0.00 -0.08 0.01 -0.04 7.15 7.04 2jpcA4 TYR 75 HE2 0.02 0.03 0.03 -0.04 6.85 6.89 2jpcA4 TYR 75 HB2 -0.01 -0.08 -0.46 -0.04 3.06 2.46