============================================================================= 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 -6.632 -3.827 -3.458 -99.200 -91.000 HIS 17 0.900 -9.787 -9.333 6.174 -99.200 -91.000 HIS 24 0.900 -3.961 -17.302 -2.159 -99.200 -91.000 HIS 33 0.900 5.408 -7.218 0.744 -99.200 -91.000 HIS 44 0.900 2.636 9.412 9.533 -99.200 -91.000 TYR 61 0.840 -11.006 4.827 -4.060 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpcA5 LEU 15 HA -0.04 0.05 0.19 -0.75 4.35 3.80 2jpcA5 LEU 15 HB3 -0.05 0.03 -0.06 -0.04 1.64 1.53 2jpcA5 LEU 15 HG -0.03 0.01 0.03 -0.04 1.64 1.61 2jpcA5 LEU 15 HD13 -0.02 0.01 0.02 -0.04 0.93 0.90 2jpcA5 LEU 15 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.83 2jpcA5 LEU 15 HB2 -0.04 -0.03 0.09 -0.04 1.64 1.61 2jpcA5 ARG 16 H -0.11 0.21 0.11 -0.55 8.46 8.12 2jpcA5 ARG 16 HA -0.17 0.13 0.44 -0.75 4.34 3.98 2jpcA5 ARG 16 HB3 -0.65 0.00 -0.00 -0.04 1.80 1.10 2jpcA5 ARG 16 HG3 -0.34 -0.02 0.05 -0.04 1.67 1.32 2jpcA5 ARG 16 HD3 -0.03 0.04 0.01 -0.04 3.22 3.20 2jpcA5 ARG 16 HB2 -0.22 0.05 0.17 -0.04 1.90 1.86 2jpcA5 ARG 16 HG2 -0.38 0.03 0.00 -0.04 1.67 1.27 2jpcA5 ARG 16 HD2 -0.09 -0.04 0.01 -0.04 3.22 3.07 2jpcA5 GLU 17 H -0.15 0.20 -0.02 -0.55 8.60 8.09 2jpcA5 GLU 17 HA -0.10 0.05 0.39 -0.75 4.29 3.87 2jpcA5 GLU 17 HB3 -0.03 0.02 -0.02 -0.04 1.99 1.91 2jpcA5 GLU 17 HG3 -0.09 -0.04 0.02 -0.04 2.34 2.19 2jpcA5 GLU 17 HB2 -0.05 0.07 0.04 -0.04 2.09 2.10 2jpcA5 GLU 17 HG2 -0.02 0.02 -0.40 -0.04 2.34 1.90 2jpcA5 ARG 18 H -0.06 0.19 -0.28 -0.55 8.46 7.76 2jpcA5 ARG 18 HA -0.03 0.07 0.30 -0.75 4.34 3.93 2jpcA5 ARG 18 HB3 -0.03 0.07 -0.11 -0.04 1.80 1.68 2jpcA5 ARG 18 HG3 -0.02 -0.03 -0.02 -0.04 1.67 1.56 2jpcA5 ARG 18 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 2jpcA5 ARG 18 HB2 -0.04 0.04 0.03 -0.04 1.90 1.90 2jpcA5 ARG 18 HG2 -0.02 0.02 0.02 -0.04 1.67 1.65 2jpcA5 ARG 18 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.16 2jpcA5 GLN 19 H -0.07 0.34 -0.55 -0.55 8.47 7.64 2jpcA5 GLN 19 HA -0.04 0.08 0.49 -0.75 4.36 4.14 2jpcA5 GLN 19 HB3 -0.08 0.06 0.31 -0.04 2.02 2.27 2jpcA5 GLN 19 HG3 -0.05 -0.04 -0.31 -0.04 2.39 1.95 2jpcA5 GLN 19 HE21 -0.07 -0.06 -0.21 -0.04 6.97 6.60 2jpcA5 GLN 19 HE22 -0.05 0.01 -0.05 -0.04 7.69 7.55 2jpcA5 GLN 19 HB2 -0.05 0.00 0.09 -0.04 2.15 2.15 2jpcA5 GLN 19 HG2 -0.04 -0.01 -0.03 -0.04 2.40 2.27 2jpcA5 VAL 20 H -0.08 0.88 0.14 -0.55 8.24 8.64 2jpcA5 VAL 20 HA -0.07 0.01 0.47 -0.75 4.13 3.79 2jpcA5 VAL 20 HB -0.00 0.04 0.09 -0.04 2.12 2.21 2jpcA5 VAL 20 HG13 0.02 -0.04 -0.02 -0.04 0.97 0.90 2jpcA5 VAL 20 HG23 0.02 -0.03 0.04 -0.04 0.95 0.94 2jpcA5 LEU 21 H -0.04 0.91 -0.12 -0.55 8.37 8.58 2jpcA5 LEU 21 HA 0.00 -0.08 0.31 -0.75 4.35 3.82 2jpcA5 LEU 21 HB3 -0.02 0.05 0.06 -0.04 1.64 1.69 2jpcA5 LEU 21 HG 0.00 0.06 -0.18 -0.04 1.64 1.49 2jpcA5 LEU 21 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.84 2jpcA5 LEU 21 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.73 2jpcA5 LEU 21 HB2 -0.01 -0.05 0.04 -0.04 1.64 1.58 2jpcA5 LYS 22 H -0.03 0.32 -0.68 -0.55 8.42 7.48 2jpcA5 LYS 22 HA -0.00 0.06 0.38 -0.75 4.32 4.00 2jpcA5 LYS 22 HB3 -0.02 -0.07 0.00 -0.04 1.79 1.67 2jpcA5 LYS 22 HG3 -0.02 0.15 0.08 -0.04 1.46 1.64 2jpcA5 LYS 22 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.62 2jpcA5 LYS 22 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 2jpcA5 LYS 22 HB2 -0.03 0.23 0.27 -0.04 1.87 2.30 2jpcA5 LYS 22 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.42 2jpcA5 LYS 22 HD2 -0.01 -0.03 -0.00 -0.04 1.69 1.61 2jpcA5 LYS 22 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 2jpcA5 LEU 23 H -0.08 0.35 -0.12 -0.55 8.37 7.98 2jpcA5 LEU 23 HA 0.04 0.10 0.50 -0.75 4.35 4.24 2jpcA5 LEU 23 HB3 -0.25 0.12 0.15 -0.04 1.64 1.62 2jpcA5 LEU 23 HG -1.22 -0.08 -0.51 -0.04 1.64 -0.21 2jpcA5 LEU 23 HD13 -1.10 -0.02 -0.10 -0.04 0.93 -0.33 2jpcA5 LEU 23 HD23 -0.22 -0.01 0.09 -0.04 0.89 0.71 2jpcA5 LEU 23 HB2 -0.46 0.02 0.04 -0.04 1.64 1.19 2jpcA5 ILE 24 H -0.07 1.08 0.09 -0.55 8.25 8.80 2jpcA5 ILE 24 HA 0.14 -0.22 0.26 -0.75 4.18 3.60 2jpcA5 ILE 24 HB -0.00 0.18 -0.01 -0.04 1.89 2.02 2jpcA5 ILE 24 HG13 0.07 -0.18 -0.00 -0.04 1.21 1.06 2jpcA5 ILE 24 HG23 0.03 0.06 -0.14 -0.04 0.93 0.84 2jpcA5 ILE 24 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.79 2jpcA5 ILE 24 HG12 0.07 -0.01 0.03 -0.04 1.49 1.54 2jpcA5 ASP 25 H 0.04 0.41 -0.80 -0.55 8.40 7.50 2jpcA5 ASP 25 HA 0.05 -0.08 0.40 -0.75 4.63 4.24 2jpcA5 ASP 25 HB3 0.02 0.28 0.13 -0.04 2.70 3.09 2jpcA5 ASP 25 HB2 0.02 0.04 0.10 -0.04 2.71 2.84 2jpcA5 GLU 26 H 0.09 0.32 -0.12 -0.55 8.60 8.34 2jpcA5 GLU 26 HA -0.16 0.01 0.42 -0.75 4.29 3.80 2jpcA5 GLU 26 HB3 -0.03 -0.03 0.01 -0.04 1.99 1.90 2jpcA5 GLU 26 HG3 -0.14 -0.03 0.07 -0.04 2.34 2.20 2jpcA5 GLU 26 HB2 0.23 0.07 0.26 -0.04 2.09 2.61 2jpcA5 GLU 26 HG2 -0.02 -0.06 0.03 -0.04 2.34 2.26 2jpcA5 GLY 27 H 0.29 0.41 -0.17 -0.55 8.43 8.41 2jpcA5 GLY 27 HA2 0.10 -0.04 0.29 -0.51 4.01 3.85 2jpcA5 GLY 27 HA3 -0.05 0.17 0.70 -0.51 4.01 4.31 2jpcA5 TYR 28 H 0.17 0.01 0.14 -0.55 8.29 8.06 2jpcA5 TYR 28 HA 0.04 0.20 0.57 -0.75 4.56 4.62 2jpcA5 TYR 28 HB3 0.03 -0.41 -0.07 -0.04 2.98 2.49 2jpcA5 TYR 28 HD2 0.01 -0.23 -0.50 -0.04 7.15 6.39 2jpcA5 TYR 28 HE2 -0.01 0.07 -0.01 -0.04 6.85 6.86 2jpcA5 TYR 28 HB2 0.03 0.03 -0.14 -0.04 3.06 2.93 2jpcA5 THR 29 H 0.17 0.19 0.12 -0.55 8.28 8.22 2jpcA5 THR 29 HA 0.09 0.08 0.44 -0.75 4.39 4.25 2jpcA5 THR 29 HB 0.08 0.08 -0.48 -0.04 4.32 3.96 2jpcA5 THR 29 HG23 0.10 -0.04 0.09 -0.04 1.22 1.32 2jpcA5 ASN 30 H 0.14 0.31 -0.46 -0.55 8.53 7.97 2jpcA5 ASN 30 HA 0.04 0.08 0.31 -0.75 4.76 4.44 2jpcA5 ASN 30 HB3 -0.01 -0.00 -0.06 -0.04 2.79 2.67 2jpcA5 ASN 30 HD21 0.01 -0.04 0.06 -0.04 7.03 7.02 2jpcA5 ASN 30 HD22 0.03 -0.01 0.04 -0.04 7.74 7.75 2jpcA5 ASN 30 HB2 0.05 -0.00 -0.34 -0.04 2.88 2.55 2jpcA5 HIS 31 H 0.17 0.26 0.14 -0.55 8.41 8.43 2jpcA5 HIS 31 HA 0.02 0.08 0.39 -0.75 4.63 4.37 2jpcA5 HIS 31 HB3 0.03 0.10 0.02 -0.04 3.20 3.30 2jpcA5 HIS 31 HD2 0.00 0.02 0.01 -0.04 6.97 6.95 2jpcA5 HIS 31 HE1 0.00 0.04 0.01 -0.04 7.75 7.75 2jpcA5 HIS 31 HB2 0.03 0.02 0.20 -0.04 3.26 3.47 2jpcA5 GLY 32 H 0.20 0.23 -0.06 -0.55 8.43 8.26 2jpcA5 GLY 32 HA2 0.19 0.16 0.40 -0.51 4.01 4.24 2jpcA5 GLY 32 HA3 0.35 0.14 0.33 -0.51 4.01 4.32 2jpcA5 ILE 33 H 0.16 0.00 -0.35 -0.55 8.25 7.51 2jpcA5 ILE 33 HA -0.19 0.07 0.33 -0.75 4.18 3.63 2jpcA5 ILE 33 HB -0.01 0.15 0.01 -0.04 1.89 1.99 2jpcA5 ILE 33 HG13 0.07 -0.21 -0.16 -0.04 1.21 0.87 2jpcA5 ILE 33 HG23 -0.07 0.02 -0.05 -0.04 0.93 0.80 2jpcA5 ILE 33 HD13 -0.02 0.02 -0.09 -0.04 0.88 0.76 2jpcA5 ILE 33 HG12 -0.34 0.06 -0.10 -0.04 1.49 1.07 2jpcA5 SER 34 H 0.03 0.37 -0.59 -0.55 8.46 7.73 2jpcA5 SER 34 HA -0.02 0.32 0.12 -0.75 4.49 4.15 2jpcA5 SER 34 HB3 -0.08 0.02 0.06 -0.04 3.93 3.90 2jpcA5 SER 34 HB2 -0.08 -0.33 0.03 -0.04 3.95 3.53 2jpcA5 GLU 35 H 0.07 0.42 -0.30 -0.55 8.60 8.24 2jpcA5 GLU 35 HA -0.00 0.09 0.67 -0.75 4.29 4.29 2jpcA5 GLU 35 HB3 0.07 0.01 -0.00 -0.04 1.99 2.03 2jpcA5 GLU 35 HG3 0.05 -0.04 -0.06 -0.04 2.34 2.24 2jpcA5 GLU 35 HB2 0.11 -0.00 0.22 -0.04 2.09 2.37 2jpcA5 GLU 35 HG2 0.03 0.01 0.05 -0.04 2.34 2.39 2jpcA5 LYS 36 H 0.06 0.33 -0.02 -0.55 8.42 8.24 2jpcA5 LYS 36 HA 0.07 0.18 0.74 -0.75 4.32 4.55 2jpcA5 LYS 36 HB3 -0.10 -0.10 0.08 -0.04 1.79 1.62 2jpcA5 LYS 36 HG3 0.07 0.01 -0.01 -0.04 1.46 1.48 2jpcA5 LYS 36 HD3 -0.23 -0.06 -0.07 -0.04 1.68 1.28 2jpcA5 LYS 36 HE3 -0.08 -0.00 -0.05 -0.04 2.99 2.81 2jpcA5 LYS 36 HB2 0.18 -0.01 -0.01 -0.04 1.87 1.99 2jpcA5 LYS 36 HG2 0.01 0.05 -0.11 -0.04 1.46 1.37 2jpcA5 LYS 36 HD2 -0.15 -0.01 -0.05 -0.04 1.69 1.44 2jpcA5 LYS 36 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.90 2jpcA5 LEU 37 H -0.02 0.61 0.19 -0.55 8.37 8.61 2jpcA5 LEU 37 HA 0.02 0.09 0.58 -0.75 4.35 4.29 2jpcA5 LEU 37 HB3 0.02 0.00 0.00 -0.04 1.64 1.62 2jpcA5 LEU 37 HG 0.01 0.01 0.04 -0.04 1.64 1.66 2jpcA5 LEU 37 HD13 -0.05 -0.02 -0.14 -0.04 0.93 0.68 2jpcA5 LEU 37 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.80 2jpcA5 LEU 37 HB2 -0.03 0.03 0.17 -0.04 1.64 1.77 2jpcA5 HIS 38 H 0.06 -0.11 -0.87 -0.55 8.41 6.94 2jpcA5 HIS 38 HA 0.01 0.12 0.26 -0.75 4.63 4.26 2jpcA5 HIS 38 HB3 -0.00 0.06 0.20 -0.04 3.20 3.41 2jpcA5 HIS 38 HD2 0.01 0.06 -0.03 -0.04 6.97 6.96 2jpcA5 HIS 38 HE1 0.00 -0.03 0.03 -0.04 7.75 7.71 2jpcA5 HIS 38 HB2 0.00 0.03 -0.50 -0.04 3.26 2.75 2jpcA5 ILE 39 H -0.48 0.10 0.16 -0.55 8.25 7.47 2jpcA5 ILE 39 HA -0.09 -0.14 0.42 -0.75 4.18 3.62 2jpcA5 ILE 39 HB -0.06 -0.06 0.10 -0.04 1.89 1.82 2jpcA5 ILE 39 HG13 0.13 0.02 0.13 -0.04 1.21 1.45 2jpcA5 ILE 39 HG23 -0.21 0.02 0.11 -0.04 0.93 0.80 2jpcA5 ILE 39 HD13 0.02 -0.01 0.01 -0.04 0.88 0.86 2jpcA5 ILE 39 HG12 -0.01 0.03 0.09 -0.04 1.49 1.56 2jpcA5 SER 40 H -0.05 -0.05 0.20 -0.55 8.46 8.02 2jpcA5 SER 40 HA -0.03 0.00 0.41 -0.75 4.49 4.12 2jpcA5 SER 40 HB3 -0.02 -0.06 0.08 -0.04 3.93 3.89 2jpcA5 SER 40 HB2 0.03 0.35 -0.51 -0.04 3.95 3.78 2jpcA5 ILE 41 H -0.07 0.19 0.17 -0.55 8.25 7.98 2jpcA5 ILE 41 HA -0.06 0.14 0.46 -0.75 4.18 3.96 2jpcA5 ILE 41 HB -0.10 0.03 0.10 -0.04 1.89 1.88 2jpcA5 ILE 41 HG13 -0.15 -0.02 0.05 -0.04 1.21 1.05 2jpcA5 ILE 41 HG23 -0.07 0.00 -0.09 -0.04 0.93 0.73 2jpcA5 ILE 41 HD13 -0.33 -0.03 -0.26 -0.04 0.88 0.22 2jpcA5 ILE 41 HG12 -0.09 0.14 -0.09 -0.04 1.49 1.41 2jpcA5 LYS 42 H -0.06 0.11 -0.11 -0.55 8.42 7.80 2jpcA5 LYS 42 HA -0.06 0.10 0.41 -0.75 4.32 4.02 2jpcA5 LYS 42 HB3 -0.05 0.08 -0.04 -0.04 1.79 1.73 2jpcA5 LYS 42 HG3 -0.04 0.01 0.03 -0.04 1.46 1.42 2jpcA5 LYS 42 HD3 -0.03 0.02 -0.03 -0.04 1.68 1.60 2jpcA5 LYS 42 HE3 -0.02 -0.00 0.00 -0.04 2.99 2.92 2jpcA5 LYS 42 HB2 -0.05 -0.01 0.09 -0.04 1.87 1.86 2jpcA5 LYS 42 HG2 -0.04 -0.00 0.06 -0.04 1.46 1.44 2jpcA5 LYS 42 HD2 -0.03 0.02 0.00 -0.04 1.69 1.64 2jpcA5 LYS 42 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 2jpcA5 THR 43 H -0.10 0.11 -0.38 -0.55 8.28 7.36 2jpcA5 THR 43 HA -0.22 0.06 0.39 -0.75 4.39 3.87 2jpcA5 THR 43 HB -0.11 -0.03 0.11 -0.04 4.32 4.25 2jpcA5 THR 43 HG23 -0.24 0.04 -0.10 -0.04 1.22 0.88 2jpcA5 VAL 44 H -0.14 0.33 -0.30 -0.55 8.24 7.58 2jpcA5 VAL 44 HA -0.10 0.02 0.36 -0.75 4.13 3.66 2jpcA5 VAL 44 HB -0.05 0.26 0.21 -0.04 2.12 2.50 2jpcA5 VAL 44 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.85 2jpcA5 VAL 44 HG23 -0.03 0.03 0.02 -0.04 0.95 0.93 2jpcA5 GLU 45 H -0.09 0.38 -0.31 -0.55 8.60 8.04 2jpcA5 GLU 45 HA -0.02 -0.00 0.42 -0.75 4.29 3.93 2jpcA5 GLU 45 HB3 -0.05 0.10 0.13 -0.04 1.99 2.13 2jpcA5 GLU 45 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.31 2jpcA5 GLU 45 HB2 -0.04 0.01 0.18 -0.04 2.09 2.20 2jpcA5 GLU 45 HG2 -0.01 -0.05 0.07 -0.04 2.34 2.31 2jpcA5 THR 46 H -0.11 0.38 -0.08 -0.55 8.28 7.91 2jpcA5 THR 46 HA -0.01 0.03 0.42 -0.75 4.39 4.08 2jpcA5 THR 46 HB -0.15 0.13 0.16 -0.04 4.32 4.42 2jpcA5 THR 46 HG23 0.03 -0.01 0.01 -0.04 1.22 1.20 2jpcA5 HIS 47 H -0.10 0.42 -0.42 -0.55 8.41 7.77 2jpcA5 HIS 47 HA -0.01 0.02 0.49 -0.75 4.63 4.37 2jpcA5 HIS 47 HB3 -0.02 -0.10 -0.03 -0.04 3.20 3.01 2jpcA5 HIS 47 HD2 -0.01 -0.03 -0.20 -0.04 6.97 6.68 2jpcA5 HIS 47 HE1 -0.02 0.04 -0.06 -0.04 7.75 7.67 2jpcA5 HIS 47 HB2 -0.02 0.17 0.16 -0.04 3.26 3.54 2jpcA5 ARG 48 H 0.05 0.60 -0.05 -0.55 8.46 8.52 2jpcA5 ARG 48 HA 0.04 -0.05 0.34 -0.75 4.34 3.92 2jpcA5 ARG 48 HB3 0.01 0.31 0.25 -0.04 1.80 2.33 2jpcA5 ARG 48 HG3 0.01 -0.07 -0.11 -0.04 1.67 1.47 2jpcA5 ARG 48 HD3 0.01 -0.04 0.04 -0.04 3.22 3.20 2jpcA5 ARG 48 HB2 0.02 -0.04 0.14 -0.04 1.90 1.98 2jpcA5 ARG 48 HG2 0.00 0.06 -0.10 -0.04 1.67 1.59 2jpcA5 ARG 48 HD2 0.01 0.02 0.04 -0.04 3.22 3.26 2jpcA5 MET 49 H 0.02 0.38 -0.25 -0.55 8.47 8.08 2jpcA5 MET 49 HA 0.00 0.06 0.36 -0.75 4.52 4.19 2jpcA5 MET 49 HB3 0.01 0.03 -0.07 -0.04 2.03 1.97 2jpcA5 MET 49 HG3 -0.00 -0.03 0.01 -0.04 2.56 2.50 2jpcA5 MET 49 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.03 2jpcA5 MET 49 HB2 0.01 0.08 0.13 -0.04 2.15 2.33 2jpcA5 MET 49 HG2 -0.00 0.02 0.01 -0.04 2.63 2.62 2jpcA5 ASN 50 H 0.05 0.31 -0.22 -0.55 8.53 8.12 2jpcA5 ASN 50 HA 0.01 0.08 0.42 -0.75 4.76 4.52 2jpcA5 ASN 50 HB3 -0.01 -0.09 0.03 -0.04 2.79 2.68 2jpcA5 ASN 50 HD21 0.09 -0.09 0.01 -0.04 7.03 6.99 2jpcA5 ASN 50 HD22 0.07 -0.01 -0.01 -0.04 7.74 7.75 2jpcA5 ASN 50 HB2 0.04 0.07 0.25 -0.04 2.88 3.20 2jpcA5 MET 51 H 0.03 0.85 -0.04 -0.55 8.47 8.75 2jpcA5 MET 51 HA -0.00 -0.01 0.44 -0.75 4.52 4.20 2jpcA5 MET 51 HB3 0.01 -0.04 -0.03 -0.04 2.03 1.93 2jpcA5 MET 51 HG3 -0.00 -0.10 0.05 -0.04 2.56 2.46 2jpcA5 MET 51 HE3 0.03 -0.01 -0.10 -0.04 2.10 1.98 2jpcA5 MET 51 HB2 0.02 0.13 0.18 -0.04 2.15 2.44 2jpcA5 MET 51 HG2 -0.00 0.01 0.00 -0.04 2.63 2.60 2jpcA5 MET 52 H 0.01 0.80 0.01 -0.55 8.47 8.74 2jpcA5 MET 52 HA 0.01 -0.28 0.36 -0.75 4.52 3.86 2jpcA5 MET 52 HB3 -0.01 0.06 -0.00 -0.04 2.03 2.04 2jpcA5 MET 52 HG3 -0.01 0.10 -0.12 -0.04 2.56 2.49 2jpcA5 MET 52 HE3 0.02 0.01 -0.23 -0.04 2.10 1.86 2jpcA5 MET 52 HB2 -0.00 0.12 0.02 -0.04 2.15 2.25 2jpcA5 MET 52 HG2 0.01 0.21 0.04 -0.04 2.63 2.84 2jpcA5 ARG 53 H 0.00 0.12 -1.09 -0.55 8.46 6.95 2jpcA5 ARG 53 HA -0.00 0.06 0.46 -0.75 4.34 4.11 2jpcA5 ARG 53 HB3 -0.00 -0.03 0.04 -0.04 1.80 1.77 2jpcA5 ARG 53 HG3 -0.00 -0.01 0.03 -0.04 1.67 1.65 2jpcA5 ARG 53 HD3 0.00 -0.04 0.00 -0.04 3.22 3.14 2jpcA5 ARG 53 HB2 0.00 0.10 0.27 -0.04 1.90 2.22 2jpcA5 ARG 53 HG2 -0.00 -0.03 0.02 -0.04 1.67 1.62 2jpcA5 ARG 53 HD2 0.00 0.00 -0.10 -0.04 3.22 3.09 2jpcA5 LYS 54 H -0.00 0.28 0.06 -0.55 8.42 8.21 2jpcA5 LYS 54 HA -0.00 0.15 0.70 -0.75 4.32 4.42 2jpcA5 LYS 54 HB3 -0.00 -0.01 0.00 -0.04 1.79 1.74 2jpcA5 LYS 54 HG3 -0.01 -0.06 0.02 -0.04 1.46 1.37 2jpcA5 LYS 54 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.62 2jpcA5 LYS 54 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 2jpcA5 LYS 54 HB2 -0.01 -0.03 0.17 -0.04 1.87 1.96 2jpcA5 LYS 54 HG2 -0.00 -0.02 -0.06 -0.04 1.46 1.34 2jpcA5 LYS 54 HD2 -0.00 0.05 0.06 -0.04 1.69 1.75 2jpcA5 LYS 54 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.95 2jpcA5 LEU 55 H 0.00 0.68 0.20 -0.55 8.37 8.70 2jpcA5 LEU 55 HA 0.01 0.06 0.39 -0.75 4.35 4.06 2jpcA5 LEU 55 HB3 0.02 -0.05 -0.10 -0.04 1.64 1.46 2jpcA5 LEU 55 HG 0.00 -0.01 -0.01 -0.04 1.64 1.58 2jpcA5 LEU 55 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.81 2jpcA5 LEU 55 HD23 0.01 0.00 -0.07 -0.04 0.89 0.79 2jpcA5 LEU 55 HB2 0.01 -0.03 -0.07 -0.04 1.64 1.51 2jpcA5 GLN 56 H 0.01 -0.04 -0.10 -0.55 8.47 7.79 2jpcA5 GLN 56 HA 0.01 0.31 0.33 -0.75 4.36 4.26 2jpcA5 GLN 56 HB3 0.01 -0.10 0.17 -0.04 2.02 2.06 2jpcA5 GLN 56 HG3 0.01 0.32 -0.93 -0.04 2.39 1.75 2jpcA5 GLN 56 HE21 0.00 0.25 0.02 -0.04 6.97 7.20 2jpcA5 GLN 56 HE22 0.00 -0.14 0.02 -0.04 7.69 7.53 2jpcA5 GLN 56 HB2 0.02 0.11 0.41 -0.04 2.15 2.64 2jpcA5 GLN 56 HG2 0.01 0.11 -0.59 -0.04 2.40 1.89 2jpcA5 VAL 57 H 0.02 -0.11 -0.08 -0.55 8.24 7.52 2jpcA5 VAL 57 HA 0.06 0.27 0.59 -0.75 4.13 4.29 2jpcA5 VAL 57 HB 0.05 -0.10 0.03 -0.04 2.12 2.07 2jpcA5 VAL 57 HG13 0.06 0.02 -0.28 -0.04 0.97 0.72 2jpcA5 VAL 57 HG23 0.03 0.04 -0.22 -0.04 0.95 0.76 2jpcA5 HIS 58 H 0.13 -0.06 0.05 -0.55 8.41 7.98 2jpcA5 HIS 58 HA 0.01 0.35 0.98 -0.75 4.63 5.21 2jpcA5 HIS 58 HB3 0.01 -0.22 0.14 -0.04 3.20 3.10 2jpcA5 HIS 58 HD2 0.01 0.11 -0.06 -0.04 6.97 6.98 2jpcA5 HIS 58 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.70 2jpcA5 HIS 58 HB2 0.01 0.03 0.04 -0.04 3.26 3.30 2jpcA5 LYS 59 H 0.13 -0.09 0.17 -0.55 8.42 8.08 2jpcA5 LYS 59 HA 0.03 0.32 0.67 -0.75 4.32 4.59 2jpcA5 LYS 59 HB3 0.07 -0.21 0.21 -0.04 1.79 1.82 2jpcA5 LYS 59 HG3 0.01 0.20 0.14 -0.04 1.46 1.77 2jpcA5 LYS 59 HD3 0.04 -0.07 0.08 -0.04 1.68 1.69 2jpcA5 LYS 59 HE3 0.02 -0.01 0.06 -0.04 2.99 3.01 2jpcA5 LYS 59 HB2 0.09 0.10 -0.16 -0.04 1.87 1.86 2jpcA5 LYS 59 HG2 0.03 -0.08 0.18 -0.04 1.46 1.55 2jpcA5 LYS 59 HD2 0.03 0.07 0.02 -0.04 1.69 1.78 2jpcA5 LYS 59 HE2 0.02 0.01 0.04 -0.04 2.99 3.02 2jpcA5 VAL 60 H 0.05 0.23 0.20 -0.55 8.24 8.16 2jpcA5 VAL 60 HA 0.05 0.16 0.51 -0.75 4.13 4.10 2jpcA5 VAL 60 HB 0.05 -0.00 0.16 -0.04 2.12 2.29 2jpcA5 VAL 60 HG13 0.07 0.02 0.07 -0.04 0.97 1.08 2jpcA5 VAL 60 HG23 0.04 0.03 0.09 -0.04 0.95 1.08 2jpcA5 THR 61 H 0.06 0.04 -0.00 -0.55 8.28 7.83 2jpcA5 THR 61 HA 0.05 0.19 0.49 -0.75 4.39 4.38 2jpcA5 THR 61 HB 0.05 -0.10 0.14 -0.04 4.32 4.37 2jpcA5 THR 61 HG23 0.02 0.05 -0.08 -0.04 1.22 1.17 2jpcA5 GLU 62 H 0.07 -0.04 -0.08 -0.55 8.60 8.00 2jpcA5 GLU 62 HA 0.03 0.21 0.41 -0.75 4.29 4.19 2jpcA5 GLU 62 HB3 0.09 -0.09 0.05 -0.04 1.99 1.99 2jpcA5 GLU 62 HG3 -0.06 0.06 0.02 -0.04 2.34 2.31 2jpcA5 GLU 62 HB2 0.11 -0.16 0.19 -0.04 2.09 2.19 2jpcA5 GLU 62 HG2 -0.02 0.04 0.04 -0.04 2.34 2.36 2jpcA5 LEU 63 H 0.06 0.40 -0.18 -0.55 8.37 8.10 2jpcA5 LEU 63 HA 0.04 0.05 0.37 -0.75 4.35 4.06 2jpcA5 LEU 63 HB3 0.04 0.03 0.17 -0.04 1.64 1.84 2jpcA5 LEU 63 HG 0.03 0.04 -0.16 -0.04 1.64 1.51 2jpcA5 LEU 63 HD13 0.02 -0.01 0.00 -0.04 0.93 0.90 2jpcA5 LEU 63 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.77 2jpcA5 LEU 63 HB2 0.04 -0.04 0.10 -0.04 1.64 1.71 2jpcA5 LEU 64 H 0.05 0.33 -0.53 -0.55 8.37 7.68 2jpcA5 LEU 64 HA 0.05 0.02 0.44 -0.75 4.35 4.11 2jpcA5 LEU 64 HB3 0.08 -0.06 0.11 -0.04 1.64 1.73 2jpcA5 LEU 64 HG 0.09 0.15 0.13 -0.04 1.64 1.97 2jpcA5 LEU 64 HD13 0.06 -0.13 -0.18 -0.04 0.93 0.64 2jpcA5 LEU 64 HD23 0.08 -0.14 -0.02 -0.04 0.89 0.77 2jpcA5 LEU 64 HB2 0.06 0.16 0.35 -0.04 1.64 2.17 2jpcA5 ASN 65 H 0.04 0.36 -0.25 -0.55 8.53 8.13 2jpcA5 ASN 65 HA 0.04 -0.10 0.46 -0.75 4.76 4.40 2jpcA5 ASN 65 HB3 0.02 0.14 0.14 -0.04 2.79 3.05 2jpcA5 ASN 65 HD21 0.01 -0.01 -0.09 -0.04 7.03 6.90 2jpcA5 ASN 65 HD22 0.01 0.02 -0.07 -0.04 7.74 7.66 2jpcA5 ASN 65 HB2 0.02 0.16 0.18 -0.04 2.88 3.20 2jpcA5 CYS 66 H 0.03 0.22 -0.61 -0.55 8.50 7.60 2jpcA5 CYS 66 HA 0.02 0.11 0.53 -0.75 4.58 4.49 2jpcA5 CYS 66 HB3 0.02 -0.01 -0.04 -0.04 2.97 2.91 2jpcA5 CYS 66 HB2 0.03 -0.06 0.21 -0.04 2.97 3.11 2jpcA5 ALA 67 H 0.03 0.50 0.11 -0.55 8.40 8.48 2jpcA5 ALA 67 HA 0.01 0.05 0.38 -0.75 4.34 4.03 2jpcA5 ALA 67 HB3 0.02 -0.03 0.07 -0.04 1.41 1.42 2jpcA5 ARG 68 H 0.03 0.47 0.01 -0.55 8.46 8.42 2jpcA5 ARG 68 HA 0.02 0.04 0.34 -0.75 4.34 3.98 2jpcA5 ARG 68 HB3 0.06 -0.11 0.15 -0.04 1.80 1.85 2jpcA5 ARG 68 HG3 0.06 -0.00 -0.29 -0.04 1.67 1.40 2jpcA5 ARG 68 HD3 0.02 0.06 0.01 -0.04 3.22 3.27 2jpcA5 ARG 68 HB2 0.06 0.12 0.18 -0.04 1.90 2.21 2jpcA5 ARG 68 HG2 0.12 -0.22 -0.06 -0.04 1.67 1.46 2jpcA5 ARG 68 HD2 0.07 -0.03 -0.02 -0.04 3.22 3.20 2jpcA5 ARG 69 H 0.03 0.08 -0.38 -0.55 8.46 7.64 2jpcA5 ARG 69 HA 0.02 0.22 0.29 -0.75 4.34 4.12 2jpcA5 ARG 69 HB3 0.02 -0.10 0.23 -0.04 1.80 1.90 2jpcA5 ARG 69 HG3 0.01 0.19 -0.01 -0.04 1.67 1.82 2jpcA5 ARG 69 HD3 0.01 -0.05 0.03 -0.04 3.22 3.17 2jpcA5 ARG 69 HB2 0.02 0.19 -0.47 -0.04 1.90 1.60 2jpcA5 ARG 69 HG2 0.02 0.14 0.12 -0.04 1.67 1.91 2jpcA5 ARG 69 HD2 0.01 -0.06 0.02 -0.04 3.22 3.15 2jpcA5 MET 70 H 0.04 -0.10 -0.18 -0.55 8.47 7.68 2jpcA5 MET 70 HA 0.03 0.32 0.87 -0.75 4.52 4.97 2jpcA5 MET 70 HB3 0.04 -0.14 -0.06 -0.04 2.03 1.82 2jpcA5 MET 70 HG3 0.04 0.02 -0.02 -0.04 2.56 2.55 2jpcA5 MET 70 HE3 0.02 -0.01 0.00 -0.04 2.10 2.08 2jpcA5 MET 70 HB2 0.06 -0.06 -0.07 -0.04 2.15 2.04 2jpcA5 MET 70 HG2 0.07 -0.02 -0.06 -0.04 2.63 2.58 2jpcA5 ARG 71 H 0.03 -0.11 -0.02 -0.55 8.46 7.81 2jpcA5 ARG 71 HA 0.01 0.27 0.68 -0.75 4.34 4.54 2jpcA5 ARG 71 HB3 0.00 -0.19 0.03 -0.04 1.80 1.60 2jpcA5 ARG 71 HG3 0.00 0.08 0.02 -0.04 1.67 1.72 2jpcA5 ARG 71 HD3 -0.01 -0.06 -0.05 -0.04 3.22 3.07 2jpcA5 ARG 71 HB2 0.01 0.07 -0.26 -0.04 1.90 1.67 2jpcA5 ARG 71 HG2 0.00 0.03 0.05 -0.04 1.67 1.71 2jpcA5 ARG 71 HD2 -0.00 0.03 -0.03 -0.04 3.22 3.18 2jpcA5 LEU 72 H 0.01 -0.08 0.05 -0.55 8.37 7.80 2jpcA5 LEU 72 HA 0.01 0.24 0.72 -0.75 4.35 4.56 2jpcA5 LEU 72 HB3 -0.00 -0.09 0.07 -0.04 1.64 1.57 2jpcA5 LEU 72 HG -0.01 -0.01 -0.03 -0.04 1.64 1.55 2jpcA5 LEU 72 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.83 2jpcA5 LEU 72 HD23 -0.01 0.08 0.06 -0.04 0.89 0.98 2jpcA5 LEU 72 HB2 -0.00 0.02 -0.23 -0.04 1.64 1.38 2jpcA5 ILE 73 H -0.00 0.12 0.08 -0.55 8.25 7.90 2jpcA5 ILE 73 HA 0.06 0.15 0.46 -0.75 4.18 4.09 2jpcA5 ILE 73 HB 0.03 0.21 -0.09 -0.04 1.89 2.00 2jpcA5 ILE 73 HG13 0.09 0.07 0.14 -0.04 1.21 1.46 2jpcA5 ILE 73 HG23 -0.00 -0.01 -0.06 -0.04 0.93 0.82 2jpcA5 ILE 73 HD13 0.05 -0.00 0.08 -0.04 0.88 0.97 2jpcA5 ILE 73 HG12 0.03 -0.01 0.17 -0.04 1.49 1.64 2jpcA5 GLU 74 H -0.01 0.03 0.04 -0.55 8.60 8.11 2jpcA5 GLU 74 HA -0.24 0.28 0.90 -0.75 4.29 4.48 2jpcA5 GLU 74 HB3 -0.08 0.08 0.22 -0.04 1.99 2.17 2jpcA5 GLU 74 HG3 -0.09 0.04 -0.01 -0.04 2.34 2.24 2jpcA5 GLU 74 HB2 -0.06 -0.14 0.01 -0.04 2.09 1.86 2jpcA5 GLU 74 HG2 -0.15 0.04 0.10 -0.04 2.34 2.29 2jpcA5 TYR 75 H 0.02 0.15 -0.18 -0.55 8.29 7.73 2jpcA5 TYR 75 HA 0.00 0.05 0.13 -0.75 4.56 3.99 2jpcA5 TYR 75 HB3 0.01 0.01 0.06 -0.04 2.98 3.02 2jpcA5 TYR 75 HD2 -0.00 -0.02 0.00 -0.04 7.15 7.09 2jpcA5 TYR 75 HE2 -0.02 -0.06 0.03 -0.04 6.85 6.75 2jpcA5 TYR 75 HB2 0.00 0.08 0.06 -0.04 3.06 3.17