============================================================================= 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 -7.809 -3.126 -1.667 -99.200 -91.000 HIS 17 0.900 -10.679 -7.464 4.847 -99.200 -91.000 HIS 24 0.900 -5.049 -14.680 -5.301 -99.200 -91.000 HIS 33 0.900 3.208 -3.508 0.945 -99.200 -91.000 HIS 44 0.900 5.020 7.702 11.494 -99.200 -91.000 TYR 61 0.840 -12.514 2.543 -7.437 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpcA13 LEU 15 HA 0.01 0.05 0.22 -0.75 4.35 3.87 2jpcA13 LEU 15 HB3 0.00 0.01 0.01 -0.04 1.64 1.63 2jpcA13 LEU 15 HG 0.00 0.00 0.02 -0.04 1.64 1.63 2jpcA13 LEU 15 HD13 0.00 0.01 0.02 -0.04 0.93 0.93 2jpcA13 LEU 15 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 2jpcA13 LEU 15 HB2 0.01 0.01 0.09 -0.04 1.64 1.71 2jpcA13 ARG 16 H 0.01 0.21 0.12 -0.55 8.46 8.25 2jpcA13 ARG 16 HA 0.00 0.12 0.43 -0.75 4.34 4.14 2jpcA13 ARG 16 HB3 0.02 0.01 -0.06 -0.04 1.80 1.73 2jpcA13 ARG 16 HG3 -0.02 0.02 0.06 -0.04 1.67 1.69 2jpcA13 ARG 16 HD3 -0.00 0.01 0.02 -0.04 3.22 3.21 2jpcA13 ARG 16 HB2 0.01 0.02 0.15 -0.04 1.90 2.04 2jpcA13 ARG 16 HG2 -0.01 0.03 0.02 -0.04 1.67 1.67 2jpcA13 ARG 16 HD2 -0.00 -0.05 -0.06 -0.04 3.22 3.06 2jpcA13 GLU 17 H 0.04 0.19 -0.13 -0.55 8.60 8.16 2jpcA13 GLU 17 HA 0.23 0.08 0.40 -0.75 4.29 4.25 2jpcA13 GLU 17 HB3 0.02 0.06 -0.06 -0.04 1.99 1.97 2jpcA13 GLU 17 HG3 0.05 -0.00 0.08 -0.04 2.34 2.42 2jpcA13 GLU 17 HB2 0.03 0.05 0.09 -0.04 2.09 2.23 2jpcA13 GLU 17 HG2 -0.01 0.00 -0.07 -0.04 2.34 2.22 2jpcA13 ARG 18 H 0.03 0.20 -0.16 -0.55 8.46 7.98 2jpcA13 ARG 18 HA 0.03 0.08 0.43 -0.75 4.34 4.13 2jpcA13 ARG 18 HB3 0.02 0.04 -0.05 -0.04 1.80 1.77 2jpcA13 ARG 18 HG3 0.01 -0.05 -0.02 -0.04 1.67 1.57 2jpcA13 ARG 18 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 2jpcA13 ARG 18 HB2 0.02 0.07 0.07 -0.04 1.90 2.01 2jpcA13 ARG 18 HG2 0.01 0.02 -0.00 -0.04 1.67 1.66 2jpcA13 ARG 18 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 2jpcA13 GLN 19 H 0.03 0.60 -0.26 -0.55 8.47 8.28 2jpcA13 GLN 19 HA 0.01 0.03 0.36 -0.75 4.36 4.01 2jpcA13 GLN 19 HB3 -0.00 -0.06 0.25 -0.04 2.02 2.17 2jpcA13 GLN 19 HG3 -0.05 -0.01 -0.36 -0.04 2.39 1.93 2jpcA13 GLN 19 HE21 -0.07 -0.04 -0.09 -0.04 6.97 6.73 2jpcA13 GLN 19 HE22 -0.03 0.03 0.00 -0.04 7.69 7.65 2jpcA13 GLN 19 HB2 -0.00 0.01 0.07 -0.04 2.15 2.19 2jpcA13 GLN 19 HG2 -0.03 -0.02 -0.05 -0.04 2.40 2.26 2jpcA13 VAL 20 H 0.05 0.48 -0.35 -0.55 8.24 7.87 2jpcA13 VAL 20 HA -0.06 0.04 0.54 -0.75 4.13 3.89 2jpcA13 VAL 20 HB 0.19 0.15 0.11 -0.04 2.12 2.53 2jpcA13 VAL 20 HG13 -0.30 -0.04 -0.01 -0.04 0.97 0.58 2jpcA13 VAL 20 HG23 -0.19 0.01 0.05 -0.04 0.95 0.77 2jpcA13 LEU 21 H 0.10 0.27 -0.36 -0.55 8.37 7.83 2jpcA13 LEU 21 HA 0.09 -0.04 0.36 -0.75 4.35 4.01 2jpcA13 LEU 21 HB3 0.04 0.08 0.03 -0.04 1.64 1.74 2jpcA13 LEU 21 HG -0.00 -0.04 -0.04 -0.04 1.64 1.52 2jpcA13 LEU 21 HD13 0.01 0.01 -0.05 -0.04 0.93 0.85 2jpcA13 LEU 21 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 2jpcA13 LEU 21 HB2 0.05 0.06 0.22 -0.04 1.64 1.92 2jpcA13 LYS 22 H 0.04 0.50 -0.25 -0.55 8.42 8.15 2jpcA13 LYS 22 HA 0.06 0.11 0.48 -0.75 4.32 4.21 2jpcA13 LYS 22 HB3 0.03 0.10 0.13 -0.04 1.79 2.00 2jpcA13 LYS 22 HG3 0.03 -0.06 -0.03 -0.04 1.46 1.36 2jpcA13 LYS 22 HD3 0.06 -0.02 -0.30 -0.04 1.68 1.38 2jpcA13 LYS 22 HE3 0.03 0.04 -0.11 -0.04 2.99 2.90 2jpcA13 LYS 22 HB2 0.03 -0.03 0.07 -0.04 1.87 1.91 2jpcA13 LYS 22 HG2 0.06 0.17 0.03 -0.04 1.46 1.67 2jpcA13 LYS 22 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.59 2jpcA13 LYS 22 HE2 0.03 0.01 -0.07 -0.04 2.99 2.93 2jpcA13 LEU 23 H 0.03 0.30 -0.18 -0.55 8.37 7.98 2jpcA13 LEU 23 HA 0.23 0.13 0.49 -0.75 4.35 4.45 2jpcA13 LEU 23 HB3 -0.11 0.15 0.19 -0.04 1.64 1.82 2jpcA13 LEU 23 HG -0.39 -0.03 -0.53 -0.04 1.64 0.66 2jpcA13 LEU 23 HD13 -1.52 -0.02 -0.16 -0.04 0.93 -0.80 2jpcA13 LEU 23 HD23 -0.22 0.01 0.07 -0.04 0.89 0.71 2jpcA13 LEU 23 HB2 -0.17 0.03 0.04 -0.04 1.64 1.50 2jpcA13 ILE 24 H 0.06 0.98 0.11 -0.55 8.25 8.86 2jpcA13 ILE 24 HA 0.26 -0.22 0.25 -0.75 4.18 3.72 2jpcA13 ILE 24 HB 0.11 0.11 0.09 -0.04 1.89 2.16 2jpcA13 ILE 24 HG13 0.13 -0.20 0.06 -0.04 1.21 1.16 2jpcA13 ILE 24 HG23 0.10 0.00 -0.09 -0.04 0.93 0.90 2jpcA13 ILE 24 HD13 0.18 0.01 -0.01 -0.04 0.88 1.02 2jpcA13 ILE 24 HG12 0.10 -0.00 0.00 -0.04 1.49 1.56 2jpcA13 ASP 25 H 0.11 0.33 -0.87 -0.55 8.40 7.42 2jpcA13 ASP 25 HA 0.06 -0.12 0.36 -0.75 4.63 4.18 2jpcA13 ASP 25 HB3 0.08 0.39 0.16 -0.04 2.70 3.29 2jpcA13 ASP 25 HB2 0.06 0.08 0.16 -0.04 2.71 2.96 2jpcA13 GLU 26 H 0.15 0.40 -0.09 -0.55 8.60 8.51 2jpcA13 GLU 26 HA 0.01 -0.04 0.42 -0.75 4.29 3.93 2jpcA13 GLU 26 HB3 0.16 -0.01 0.16 -0.04 1.99 2.25 2jpcA13 GLU 26 HG3 0.19 0.01 0.03 -0.04 2.34 2.52 2jpcA13 GLU 26 HB2 0.19 0.09 0.22 -0.04 2.09 2.56 2jpcA13 GLU 26 HG2 -0.16 -0.05 0.03 -0.04 2.34 2.12 2jpcA13 GLY 27 H 0.03 0.33 -0.23 -0.55 8.43 8.01 2jpcA13 GLY 27 HA2 -0.06 -0.04 0.29 -0.51 4.01 3.69 2jpcA13 GLY 27 HA3 -0.21 0.17 0.71 -0.51 4.01 4.17 2jpcA13 TYR 28 H 0.05 0.03 0.13 -0.55 8.29 7.94 2jpcA13 TYR 28 HA -0.08 0.17 0.51 -0.75 4.56 4.40 2jpcA13 TYR 28 HB3 -0.11 -0.40 -0.13 -0.04 2.98 2.30 2jpcA13 TYR 28 HD2 -0.07 -0.15 -0.44 -0.04 7.15 6.44 2jpcA13 TYR 28 HE2 -0.01 0.06 -0.03 -0.04 6.85 6.82 2jpcA13 TYR 28 HB2 -0.04 0.03 -0.18 -0.04 3.06 2.84 2jpcA13 THR 29 H 0.13 0.22 0.12 -0.55 8.28 8.21 2jpcA13 THR 29 HA 0.08 0.10 0.44 -0.75 4.39 4.25 2jpcA13 THR 29 HB 0.16 -0.13 0.50 -0.04 4.32 4.81 2jpcA13 THR 29 HG23 0.07 0.02 0.03 -0.04 1.22 1.30 2jpcA13 ASN 30 H 0.10 0.25 0.09 -0.55 8.53 8.43 2jpcA13 ASN 30 HA 0.03 0.18 0.51 -0.75 4.76 4.73 2jpcA13 ASN 30 HB3 0.05 -0.00 0.03 -0.04 2.79 2.82 2jpcA13 ASN 30 HD21 0.04 -0.02 0.09 -0.04 7.03 7.10 2jpcA13 ASN 30 HD22 0.06 -0.01 0.02 -0.04 7.74 7.77 2jpcA13 ASN 30 HB2 0.09 -0.04 0.05 -0.04 2.88 2.93 2jpcA13 HIS 31 H 0.22 0.21 0.20 -0.55 8.41 8.49 2jpcA13 HIS 31 HA 0.02 0.09 0.41 -0.75 4.63 4.40 2jpcA13 HIS 31 HB3 0.03 0.02 0.19 -0.04 3.20 3.39 2jpcA13 HIS 31 HD2 0.04 0.01 0.18 -0.04 6.97 7.15 2jpcA13 HIS 31 HE1 0.03 0.06 -0.03 -0.04 7.75 7.76 2jpcA13 HIS 31 HB2 0.03 0.07 0.11 -0.04 3.26 3.43 2jpcA13 GLY 32 H -0.52 0.26 -0.06 -0.55 8.43 7.56 2jpcA13 GLY 32 HA2 -0.31 0.14 0.43 -0.51 4.01 3.76 2jpcA13 GLY 32 HA3 -0.06 0.16 0.32 -0.51 4.01 3.91 2jpcA13 ILE 33 H -0.05 0.01 -0.41 -0.55 8.25 7.25 2jpcA13 ILE 33 HA -0.40 0.08 0.26 -0.75 4.18 3.36 2jpcA13 ILE 33 HB -0.08 0.07 -0.10 -0.04 1.89 1.74 2jpcA13 ILE 33 HG13 0.04 -0.22 -0.29 -0.04 1.21 0.70 2jpcA13 ILE 33 HG23 -0.20 0.02 0.01 -0.04 0.93 0.72 2jpcA13 ILE 33 HD13 -0.02 0.03 -0.06 -0.04 0.88 0.79 2jpcA13 ILE 33 HG12 -0.32 0.06 -0.15 -0.04 1.49 1.04 2jpcA13 SER 34 H -0.08 0.13 -1.12 -0.55 8.46 6.84 2jpcA13 SER 34 HA -0.04 0.40 0.21 -0.75 4.49 4.30 2jpcA13 SER 34 HB3 0.01 0.10 0.01 -0.04 3.93 4.00 2jpcA13 SER 34 HB2 0.01 -0.30 -0.04 -0.04 3.95 3.59 2jpcA13 GLU 35 H -0.05 0.46 0.12 -0.55 8.60 8.58 2jpcA13 GLU 35 HA 0.01 0.03 0.45 -0.75 4.29 4.03 2jpcA13 GLU 35 HB3 0.01 0.02 0.01 -0.04 1.99 1.99 2jpcA13 GLU 35 HG3 0.10 -0.03 0.01 -0.04 2.34 2.38 2jpcA13 GLU 35 HB2 -0.02 -0.00 0.18 -0.04 2.09 2.20 2jpcA13 GLU 35 HG2 0.05 -0.05 0.01 -0.04 2.34 2.31 2jpcA13 LYS 36 H -0.13 0.64 -0.17 -0.55 8.42 8.21 2jpcA13 LYS 36 HA -0.14 0.17 0.75 -0.75 4.32 4.34 2jpcA13 LYS 36 HB3 -0.38 -0.07 -0.04 -0.04 1.79 1.26 2jpcA13 LYS 36 HG3 0.01 -0.00 -0.02 -0.04 1.46 1.40 2jpcA13 LYS 36 HD3 -0.39 -0.03 -0.13 -0.04 1.68 1.09 2jpcA13 LYS 36 HE3 -0.07 -0.00 -0.06 -0.04 2.99 2.82 2jpcA13 LYS 36 HB2 -0.05 -0.03 -0.02 -0.04 1.87 1.73 2jpcA13 LYS 36 HG2 -0.13 0.02 -0.03 -0.04 1.46 1.28 2jpcA13 LYS 36 HD2 -0.20 -0.00 -0.08 -0.04 1.69 1.36 2jpcA13 LYS 36 HE2 -0.04 0.00 -0.05 -0.04 2.99 2.86 2jpcA13 LEU 37 H -0.21 0.13 -0.29 -0.55 8.37 7.45 2jpcA13 LEU 37 HA -0.18 0.08 0.64 -0.75 4.35 4.15 2jpcA13 LEU 37 HB3 -0.13 0.06 0.22 -0.04 1.64 1.75 2jpcA13 LEU 37 HG -0.10 -0.00 0.08 -0.04 1.64 1.57 2jpcA13 LEU 37 HD13 -0.16 -0.00 -0.11 -0.04 0.93 0.62 2jpcA13 LEU 37 HD23 -0.16 -0.03 0.01 -0.04 0.89 0.67 2jpcA13 LEU 37 HB2 -0.23 -0.17 0.19 -0.04 1.64 1.39 2jpcA13 HIS 38 H -0.24 -0.03 -1.18 -0.55 8.41 6.42 2jpcA13 HIS 38 HA -0.03 -0.00 0.31 -0.75 4.63 4.16 2jpcA13 HIS 38 HB3 -0.02 -0.07 0.03 -0.04 3.20 3.10 2jpcA13 HIS 38 HD2 -0.03 -0.02 -0.10 -0.04 6.97 6.78 2jpcA13 HIS 38 HE1 -0.01 -0.03 0.01 -0.04 7.75 7.68 2jpcA13 HIS 38 HB2 -0.04 0.12 -0.30 -0.04 3.26 3.01 2jpcA13 ILE 39 H 0.10 0.05 0.11 -0.55 8.25 7.96 2jpcA13 ILE 39 HA 0.03 -0.15 0.36 -0.75 4.18 3.66 2jpcA13 ILE 39 HB 0.02 0.04 0.17 -0.04 1.89 2.08 2jpcA13 ILE 39 HG13 0.05 0.04 0.05 -0.04 1.21 1.31 2jpcA13 ILE 39 HG23 0.01 -0.03 -0.05 -0.04 0.93 0.81 2jpcA13 ILE 39 HD13 0.02 0.02 0.05 -0.04 0.88 0.93 2jpcA13 ILE 39 HG12 0.03 -0.04 0.04 -0.04 1.49 1.48 2jpcA13 SER 40 H -0.00 -0.03 0.13 -0.55 8.46 8.01 2jpcA13 SER 40 HA -0.01 -0.06 0.43 -0.75 4.49 4.10 2jpcA13 SER 40 HB3 -0.05 -0.06 0.18 -0.04 3.93 3.96 2jpcA13 SER 40 HB2 -0.01 0.50 -0.37 -0.04 3.95 4.03 2jpcA13 ILE 41 H 0.00 0.16 0.15 -0.55 8.25 8.01 2jpcA13 ILE 41 HA -0.01 0.20 0.58 -0.75 4.18 4.20 2jpcA13 ILE 41 HB 0.02 0.01 0.10 -0.04 1.89 1.97 2jpcA13 ILE 41 HG13 0.02 -0.08 -0.05 -0.04 1.21 1.05 2jpcA13 ILE 41 HG23 0.03 0.01 -0.07 -0.04 0.93 0.86 2jpcA13 ILE 41 HD13 0.06 -0.03 -0.20 -0.04 0.88 0.68 2jpcA13 ILE 41 HG12 0.01 0.19 -0.17 -0.04 1.49 1.49 2jpcA13 LYS 42 H 0.01 0.08 -0.02 -0.55 8.42 7.93 2jpcA13 LYS 42 HA 0.02 0.14 0.49 -0.75 4.32 4.21 2jpcA13 LYS 42 HB3 0.01 0.04 0.05 -0.04 1.79 1.84 2jpcA13 LYS 42 HG3 0.02 -0.00 0.07 -0.04 1.46 1.50 2jpcA13 LYS 42 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 2jpcA13 LYS 42 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 2jpcA13 LYS 42 HB2 0.01 0.00 0.11 -0.04 1.87 1.95 2jpcA13 LYS 42 HG2 0.01 0.04 -0.04 -0.04 1.46 1.43 2jpcA13 LYS 42 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 2jpcA13 LYS 42 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 2jpcA13 THR 43 H -0.00 0.10 -0.16 -0.55 8.28 7.67 2jpcA13 THR 43 HA 0.02 0.07 0.37 -0.75 4.39 4.09 2jpcA13 THR 43 HB -0.01 0.01 0.10 -0.04 4.32 4.38 2jpcA13 THR 43 HG23 -0.06 0.05 -0.07 -0.04 1.22 1.10 2jpcA13 VAL 44 H -0.03 0.23 -0.61 -0.55 8.24 7.28 2jpcA13 VAL 44 HA -0.19 0.04 0.38 -0.75 4.13 3.60 2jpcA13 VAL 44 HB -0.01 0.17 0.17 -0.04 2.12 2.41 2jpcA13 VAL 44 HG13 0.09 -0.03 -0.01 -0.04 0.97 0.97 2jpcA13 VAL 44 HG23 -0.19 -0.01 0.05 -0.04 0.95 0.76 2jpcA13 GLU 45 H 0.05 0.40 -0.24 -0.55 8.60 8.26 2jpcA13 GLU 45 HA 0.08 -0.01 0.41 -0.75 4.29 4.01 2jpcA13 GLU 45 HB3 0.03 -0.00 0.01 -0.04 1.99 1.99 2jpcA13 GLU 45 HG3 0.04 -0.04 0.09 -0.04 2.34 2.40 2jpcA13 GLU 45 HB2 0.04 0.18 0.29 -0.04 2.09 2.55 2jpcA13 GLU 45 HG2 0.03 -0.01 0.06 -0.04 2.34 2.38 2jpcA13 THR 46 H 0.06 0.33 -0.17 -0.55 8.28 7.94 2jpcA13 THR 46 HA 0.03 0.06 0.49 -0.75 4.39 4.22 2jpcA13 THR 46 HB 0.04 0.09 0.14 -0.04 4.32 4.55 2jpcA13 THR 46 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.17 2jpcA13 HIS 47 H 0.18 0.63 -0.07 -0.55 8.41 8.61 2jpcA13 HIS 47 HA -0.00 0.01 0.46 -0.75 4.63 4.34 2jpcA13 HIS 47 HB3 -0.00 0.19 0.12 -0.04 3.20 3.46 2jpcA13 HIS 47 HD2 -0.01 0.02 0.07 -0.04 6.97 7.01 2jpcA13 HIS 47 HE1 0.01 -0.05 -0.04 -0.04 7.75 7.62 2jpcA13 HIS 47 HB2 -0.00 -0.07 0.04 -0.04 3.26 3.19 2jpcA13 ARG 48 H 0.16 0.95 -0.07 -0.55 8.46 8.95 2jpcA13 ARG 48 HA -0.47 -0.02 0.32 -0.75 4.34 3.43 2jpcA13 ARG 48 HB3 0.02 0.24 0.19 -0.04 1.80 2.21 2jpcA13 ARG 48 HG3 -0.02 -0.10 -0.02 -0.04 1.67 1.48 2jpcA13 ARG 48 HD3 0.04 0.05 0.05 -0.04 3.22 3.32 2jpcA13 ARG 48 HB2 0.07 -0.00 0.10 -0.04 1.90 2.03 2jpcA13 ARG 48 HG2 -0.03 0.07 -0.34 -0.04 1.67 1.32 2jpcA13 ARG 48 HD2 0.03 -0.35 0.09 -0.04 3.22 2.95 2jpcA13 MET 49 H -0.03 0.40 -0.28 -0.55 8.47 8.00 2jpcA13 MET 49 HA -0.05 0.07 0.47 -0.75 4.52 4.26 2jpcA13 MET 49 HB3 -0.02 0.06 -0.00 -0.04 2.03 2.03 2jpcA13 MET 49 HG3 -0.02 -0.01 0.04 -0.04 2.56 2.54 2jpcA13 MET 49 HE3 -0.04 0.01 0.03 -0.04 2.10 2.06 2jpcA13 MET 49 HB2 -0.01 0.09 0.16 -0.04 2.15 2.35 2jpcA13 MET 49 HG2 -0.03 -0.00 0.07 -0.04 2.63 2.63 2jpcA13 ASN 50 H -0.07 0.29 -0.45 -0.55 8.53 7.75 2jpcA13 ASN 50 HA -0.03 0.08 0.48 -0.75 4.76 4.54 2jpcA13 ASN 50 HB3 -0.04 -0.01 0.19 -0.04 2.79 2.89 2jpcA13 ASN 50 HD21 0.00 -0.01 0.00 -0.04 7.03 6.99 2jpcA13 ASN 50 HD22 0.01 0.03 -0.00 -0.04 7.74 7.73 2jpcA13 ASN 50 HB2 -0.01 0.09 0.23 -0.04 2.88 3.16 2jpcA13 MET 51 H -0.16 0.68 0.07 -0.55 8.47 8.52 2jpcA13 MET 51 HA -0.05 0.04 0.44 -0.75 4.52 4.20 2jpcA13 MET 51 HB3 -0.11 -0.03 0.01 -0.04 2.03 1.86 2jpcA13 MET 51 HG3 -0.15 -0.07 -0.15 -0.04 2.56 2.16 2jpcA13 MET 51 HE3 0.03 -0.01 -0.06 -0.04 2.10 2.03 2jpcA13 MET 51 HB2 -0.07 -0.01 0.02 -0.04 2.15 2.05 2jpcA13 MET 51 HG2 -0.20 0.26 0.03 -0.04 2.63 2.68 2jpcA13 MET 52 H -0.08 0.20 -0.83 -0.55 8.47 7.22 2jpcA13 MET 52 HA -0.04 -0.00 0.37 -0.75 4.52 4.09 2jpcA13 MET 52 HB3 -0.05 0.07 -0.01 -0.04 2.03 2.01 2jpcA13 MET 52 HG3 -0.03 -0.20 -0.33 -0.04 2.56 1.97 2jpcA13 MET 52 HE3 -0.05 -0.07 -0.26 -0.04 2.10 1.67 2jpcA13 MET 52 HB2 -0.06 0.16 0.23 -0.04 2.15 2.44 2jpcA13 MET 52 HG2 -0.06 0.14 -0.06 -0.04 2.63 2.61 2jpcA13 ARG 53 H -0.04 0.41 -0.13 -0.55 8.46 8.16 2jpcA13 ARG 53 HA -0.03 0.14 0.67 -0.75 4.34 4.37 2jpcA13 ARG 53 HB3 -0.02 0.03 0.03 -0.04 1.80 1.79 2jpcA13 ARG 53 HG3 -0.02 -0.02 0.07 -0.04 1.67 1.65 2jpcA13 ARG 53 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.18 2jpcA13 ARG 53 HB2 -0.03 0.07 0.15 -0.04 1.90 2.05 2jpcA13 ARG 53 HG2 -0.02 0.02 0.15 -0.04 1.67 1.78 2jpcA13 ARG 53 HD2 -0.02 0.00 0.03 -0.04 3.22 3.19 2jpcA13 LYS 54 H -0.03 0.06 -0.38 -0.55 8.42 7.52 2jpcA13 LYS 54 HA -0.01 0.17 0.71 -0.75 4.32 4.43 2jpcA13 LYS 54 HB3 -0.01 -0.01 -0.04 -0.04 1.79 1.69 2jpcA13 LYS 54 HG3 -0.01 -0.08 -0.04 -0.04 1.46 1.29 2jpcA13 LYS 54 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.63 2jpcA13 LYS 54 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 2jpcA13 LYS 54 HB2 -0.02 -0.04 0.15 -0.04 1.87 1.92 2jpcA13 LYS 54 HG2 -0.01 0.03 -0.06 -0.04 1.46 1.38 2jpcA13 LYS 54 HD2 -0.01 0.04 0.04 -0.04 1.69 1.72 2jpcA13 LYS 54 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 2jpcA13 LEU 55 H -0.02 0.49 0.05 -0.55 8.37 8.34 2jpcA13 LEU 55 HA -0.01 0.08 0.50 -0.75 4.35 4.16 2jpcA13 LEU 55 HB3 -0.02 0.02 0.15 -0.04 1.64 1.75 2jpcA13 LEU 55 HG -0.00 0.12 -0.64 -0.04 1.64 1.08 2jpcA13 LEU 55 HD13 0.00 -0.03 -0.08 -0.04 0.93 0.78 2jpcA13 LEU 55 HD23 -0.02 -0.09 -0.22 -0.04 0.89 0.52 2jpcA13 LEU 55 HB2 -0.01 -0.06 0.04 -0.04 1.64 1.57 2jpcA13 GLN 56 H -0.02 -0.02 -0.64 -0.55 8.47 7.25 2jpcA13 GLN 56 HA -0.02 0.21 0.37 -0.75 4.36 4.16 2jpcA13 GLN 56 HB3 -0.00 -0.09 0.04 -0.04 2.02 1.93 2jpcA13 GLN 56 HG3 -0.01 0.12 -0.73 -0.04 2.39 1.73 2jpcA13 GLN 56 HE21 -0.01 0.11 -0.05 -0.04 6.97 6.98 2jpcA13 GLN 56 HE22 -0.00 -0.09 -0.02 -0.04 7.69 7.53 2jpcA13 GLN 56 HB2 -0.00 0.17 0.28 -0.04 2.15 2.55 2jpcA13 GLN 56 HG2 -0.01 0.07 -0.29 -0.04 2.40 2.13 2jpcA13 VAL 57 H -0.02 0.48 0.24 -0.55 8.24 8.40 2jpcA13 VAL 57 HA 0.03 0.18 0.59 -0.75 4.13 4.16 2jpcA13 VAL 57 HB 0.01 0.12 -0.47 -0.04 2.12 1.74 2jpcA13 VAL 57 HG13 0.00 -0.02 -0.39 -0.04 0.97 0.52 2jpcA13 VAL 57 HG23 0.03 -0.02 -0.28 -0.04 0.95 0.64 2jpcA13 HIS 58 H 0.11 0.03 0.05 -0.55 8.41 8.05 2jpcA13 HIS 58 HA -0.01 0.26 0.82 -0.75 4.63 4.95 2jpcA13 HIS 58 HB3 -0.00 -0.25 0.21 -0.04 3.20 3.12 2jpcA13 HIS 58 HD2 0.00 -0.07 -0.14 -0.04 6.97 6.71 2jpcA13 HIS 58 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.72 2jpcA13 HIS 58 HB2 -0.00 0.07 0.09 -0.04 3.26 3.38 2jpcA13 LYS 59 H 0.14 -0.02 0.20 -0.55 8.42 8.19 2jpcA13 LYS 59 HA 0.04 0.35 0.70 -0.75 4.32 4.66 2jpcA13 LYS 59 HB3 0.07 -0.16 0.09 -0.04 1.79 1.75 2jpcA13 LYS 59 HG3 0.04 0.18 0.15 -0.04 1.46 1.79 2jpcA13 LYS 59 HD3 0.10 0.04 -0.01 -0.04 1.68 1.77 2jpcA13 LYS 59 HE3 0.04 0.04 0.03 -0.04 2.99 3.06 2jpcA13 LYS 59 HB2 0.18 0.08 -0.15 -0.04 1.87 1.95 2jpcA13 LYS 59 HG2 0.05 -0.16 0.16 -0.04 1.46 1.47 2jpcA13 LYS 59 HD2 0.05 0.07 0.03 -0.04 1.69 1.79 2jpcA13 LYS 59 HE2 0.05 -0.12 0.05 -0.04 2.99 2.93 2jpcA13 VAL 60 H 0.04 0.25 0.15 -0.55 8.24 8.14 2jpcA13 VAL 60 HA 0.03 0.13 0.36 -0.75 4.13 3.90 2jpcA13 VAL 60 HB 0.05 -0.02 0.14 -0.04 2.12 2.24 2jpcA13 VAL 60 HG13 0.07 0.03 0.03 -0.04 0.97 1.06 2jpcA13 VAL 60 HG23 0.06 0.02 0.09 -0.04 0.95 1.09 2jpcA13 THR 61 H 0.04 0.05 -0.25 -0.55 8.28 7.57 2jpcA13 THR 61 HA 0.02 0.15 0.43 -0.75 4.39 4.24 2jpcA13 THR 61 HB 0.01 -0.08 0.08 -0.04 4.32 4.29 2jpcA13 THR 61 HG23 -0.01 0.04 -0.05 -0.04 1.22 1.16 2jpcA13 GLU 62 H 0.03 -0.05 -0.09 -0.55 8.60 7.95 2jpcA13 GLU 62 HA 0.01 0.16 0.48 -0.75 4.29 4.18 2jpcA13 GLU 62 HB3 0.08 -0.23 0.16 -0.04 1.99 1.96 2jpcA13 GLU 62 HG3 0.03 0.10 0.05 -0.04 2.34 2.48 2jpcA13 GLU 62 HB2 0.04 -0.02 0.17 -0.04 2.09 2.23 2jpcA13 GLU 62 HG2 0.06 0.02 0.05 -0.04 2.34 2.43 2jpcA13 LEU 63 H 0.03 0.73 -0.17 -0.55 8.37 8.42 2jpcA13 LEU 63 HA 0.02 0.08 0.34 -0.75 4.35 4.04 2jpcA13 LEU 63 HB3 0.02 0.06 0.02 -0.04 1.64 1.70 2jpcA13 LEU 63 HG -0.02 0.02 -0.20 -0.04 1.64 1.40 2jpcA13 LEU 63 HD13 -0.04 -0.00 -0.12 -0.04 0.93 0.73 2jpcA13 LEU 63 HD23 0.01 0.01 -0.08 -0.04 0.89 0.78 2jpcA13 LEU 63 HB2 0.01 0.06 -0.17 -0.04 1.64 1.50 2jpcA13 LEU 64 H 0.03 0.65 -0.10 -0.55 8.37 8.40 2jpcA13 LEU 64 HA 0.03 0.03 0.41 -0.75 4.35 4.07 2jpcA13 LEU 64 HB3 0.02 0.02 0.03 -0.04 1.64 1.67 2jpcA13 LEU 64 HG 0.04 0.21 0.14 -0.04 1.64 1.99 2jpcA13 LEU 64 HD13 0.06 -0.00 -0.21 -0.04 0.93 0.73 2jpcA13 LEU 64 HD23 0.03 -0.07 0.02 -0.04 0.89 0.83 2jpcA13 LEU 64 HB2 0.02 0.10 0.22 -0.04 1.64 1.94 2jpcA13 ASN 65 H 0.01 0.30 -0.31 -0.55 8.53 7.99 2jpcA13 ASN 65 HA 0.01 0.03 0.34 -0.75 4.76 4.38 2jpcA13 ASN 65 HB3 0.01 0.16 0.11 -0.04 2.79 3.03 2jpcA13 ASN 65 HD21 -0.00 -0.02 0.03 -0.04 7.03 7.01 2jpcA13 ASN 65 HD22 0.00 0.00 0.02 -0.04 7.74 7.72 2jpcA13 ASN 65 HB2 0.00 -0.02 0.12 -0.04 2.88 2.95 2jpcA13 CYS 66 H 0.02 0.30 -0.70 -0.55 8.50 7.56 2jpcA13 CYS 66 HA 0.01 0.08 0.52 -0.75 4.58 4.44 2jpcA13 CYS 66 HB3 0.01 -0.05 -0.01 -0.04 2.97 2.89 2jpcA13 CYS 66 HB2 0.01 0.04 0.24 -0.04 2.97 3.22 2jpcA13 ALA 67 H 0.02 0.50 0.10 -0.55 8.40 8.48 2jpcA13 ALA 67 HA 0.02 0.02 0.37 -0.75 4.34 3.99 2jpcA13 ALA 67 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 2jpcA13 ARG 68 H 0.02 0.79 -0.13 -0.55 8.46 8.58 2jpcA13 ARG 68 HA 0.02 -0.07 0.34 -0.75 4.34 3.87 2jpcA13 ARG 68 HB3 0.01 0.03 -0.01 -0.04 1.80 1.79 2jpcA13 ARG 68 HG3 0.01 -0.04 -0.00 -0.04 1.67 1.59 2jpcA13 ARG 68 HD3 0.00 -0.01 -0.06 -0.04 3.22 3.10 2jpcA13 ARG 68 HB2 0.01 0.10 0.05 -0.04 1.90 2.02 2jpcA13 ARG 68 HG2 0.01 0.01 -0.03 -0.04 1.67 1.62 2jpcA13 ARG 68 HD2 0.00 -0.00 -0.06 -0.04 3.22 3.12 2jpcA13 ARG 69 H 0.01 0.29 -0.56 -0.55 8.46 7.65 2jpcA13 ARG 69 HA 0.01 -0.04 0.35 -0.75 4.34 3.90 2jpcA13 ARG 69 HB3 0.01 -0.09 0.06 -0.04 1.80 1.74 2jpcA13 ARG 69 HG3 0.01 0.11 0.14 -0.04 1.67 1.88 2jpcA13 ARG 69 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 2jpcA13 ARG 69 HB2 0.01 0.14 0.36 -0.04 1.90 2.36 2jpcA13 ARG 69 HG2 0.01 -0.09 0.11 -0.04 1.67 1.66 2jpcA13 ARG 69 HD2 0.01 -0.09 0.01 -0.04 3.22 3.10 2jpcA13 MET 70 H 0.01 0.18 -0.97 -0.55 8.47 7.14 2jpcA13 MET 70 HA 0.01 0.16 0.97 -0.75 4.52 4.91 2jpcA13 MET 70 HB3 0.01 -0.05 0.02 -0.04 2.03 1.97 2jpcA13 MET 70 HG3 0.01 0.03 -0.34 -0.04 2.56 2.22 2jpcA13 MET 70 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.02 2jpcA13 MET 70 HB2 0.01 0.01 0.15 -0.04 2.15 2.28 2jpcA13 MET 70 HG2 0.01 -0.05 -0.04 -0.04 2.63 2.51 2jpcA13 ARG 71 H 0.02 0.23 0.07 -0.55 8.46 8.23 2jpcA13 ARG 71 HA 0.02 0.00 0.37 -0.75 4.34 3.98 2jpcA13 ARG 71 HB3 0.01 -0.04 -0.17 -0.04 1.80 1.57 2jpcA13 ARG 71 HG3 0.02 -0.19 -0.08 -0.04 1.67 1.39 2jpcA13 ARG 71 HD3 0.02 0.07 0.08 -0.04 3.22 3.35 2jpcA13 ARG 71 HB2 0.02 0.26 0.43 -0.04 1.90 2.56 2jpcA13 ARG 71 HG2 0.02 -0.01 0.10 -0.04 1.67 1.73 2jpcA13 ARG 71 HD2 0.02 -0.10 0.03 -0.04 3.22 3.13 2jpcA13 LEU 72 H 0.03 0.27 -0.00 -0.55 8.37 8.12 2jpcA13 LEU 72 HA 0.03 0.21 0.83 -0.75 4.35 4.67 2jpcA13 LEU 72 HB3 0.04 0.04 0.20 -0.04 1.64 1.88 2jpcA13 LEU 72 HG 0.02 0.05 0.04 -0.04 1.64 1.71 2jpcA13 LEU 72 HD13 0.02 0.04 -0.16 -0.04 0.93 0.79 2jpcA13 LEU 72 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.79 2jpcA13 LEU 72 HB2 0.03 -0.02 0.05 -0.04 1.64 1.66 2jpcA13 ILE 73 H 0.05 0.01 -0.15 -0.55 8.25 7.61 2jpcA13 ILE 73 HA 0.11 0.31 0.85 -0.75 4.18 4.70 2jpcA13 ILE 73 HB 0.07 -0.12 0.12 -0.04 1.89 1.91 2jpcA13 ILE 73 HG13 0.03 0.04 -0.04 -0.04 1.21 1.20 2jpcA13 ILE 73 HG23 0.16 0.00 -0.12 -0.04 0.93 0.93 2jpcA13 ILE 73 HD13 0.04 0.04 -0.15 -0.04 0.88 0.76 2jpcA13 ILE 73 HG12 0.04 -0.18 -0.26 -0.04 1.49 1.06 2jpcA13 GLU 74 H 0.06 0.03 0.05 -0.55 8.60 8.20 2jpcA13 GLU 74 HA 0.02 -0.01 0.30 -0.75 4.29 3.85 2jpcA13 GLU 74 HB3 -0.02 0.22 0.15 -0.04 1.99 2.30 2jpcA13 GLU 74 HG3 -0.01 -0.01 0.00 -0.04 2.34 2.28 2jpcA13 GLU 74 HB2 0.01 -0.03 -0.25 -0.04 2.09 1.77 2jpcA13 GLU 74 HG2 -0.04 -0.02 0.01 -0.04 2.34 2.25 2jpcA13 TYR 75 H 0.13 0.01 -0.11 -0.55 8.29 7.77 2jpcA13 TYR 75 HA 0.00 0.27 0.64 -0.75 4.56 4.72 2jpcA13 TYR 75 HB3 -0.00 -0.00 -0.00 -0.04 2.98 2.93 2jpcA13 TYR 75 HD2 0.00 0.02 -0.10 -0.04 7.15 7.03 2jpcA13 TYR 75 HE2 0.00 -0.02 -0.01 -0.04 6.85 6.78 2jpcA13 TYR 75 HB2 0.00 -0.05 -0.24 -0.04 3.06 2.73