============================================================================= 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 -6.995 -4.160 -4.288 -99.200 -91.000 HIS 17 0.900 -9.688 -8.903 6.661 -99.200 -91.000 HIS 24 0.900 0.293 -13.798 -1.369 -99.200 -91.000 HIS 33 0.900 3.352 -4.457 1.190 -99.200 -91.000 HIS 44 0.900 2.924 7.853 10.692 -99.200 -91.000 TYR 61 0.840 -6.785 6.393 -8.102 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpcA12 LEU 15 HA -0.03 0.07 0.18 -0.75 4.35 3.81 2jpcA12 LEU 15 HB3 -0.02 0.03 -0.00 -0.04 1.64 1.61 2jpcA12 LEU 15 HG -0.01 0.04 0.01 -0.04 1.64 1.64 2jpcA12 LEU 15 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.87 2jpcA12 LEU 15 HD23 -0.01 0.01 0.02 -0.04 0.89 0.87 2jpcA12 LEU 15 HB2 -0.01 -0.03 0.11 -0.04 1.64 1.66 2jpcA12 ARG 16 H -0.02 0.20 0.10 -0.55 8.46 8.19 2jpcA12 ARG 16 HA -0.05 0.12 0.38 -0.75 4.34 4.03 2jpcA12 ARG 16 HB3 0.00 -0.01 0.02 -0.04 1.80 1.76 2jpcA12 ARG 16 HG3 -0.01 0.02 0.07 -0.04 1.67 1.71 2jpcA12 ARG 16 HD3 0.02 0.01 0.03 -0.04 3.22 3.24 2jpcA12 ARG 16 HB2 0.00 0.05 0.17 -0.04 1.90 2.08 2jpcA12 ARG 16 HG2 0.04 -0.01 -0.00 -0.04 1.67 1.66 2jpcA12 ARG 16 HD2 0.02 0.03 0.01 -0.04 3.22 3.24 2jpcA12 GLU 17 H -0.04 0.18 -0.09 -0.55 8.60 8.11 2jpcA12 GLU 17 HA -0.19 0.04 0.44 -0.75 4.29 3.83 2jpcA12 GLU 17 HB3 -0.03 0.04 -0.06 -0.04 1.99 1.90 2jpcA12 GLU 17 HG3 0.06 0.03 0.09 -0.04 2.34 2.48 2jpcA12 GLU 17 HB2 -0.02 0.06 0.07 -0.04 2.09 2.15 2jpcA12 GLU 17 HG2 0.03 -0.02 -0.11 -0.04 2.34 2.20 2jpcA12 ARG 18 H -0.05 0.20 -0.21 -0.55 8.46 7.85 2jpcA12 ARG 18 HA -0.06 0.04 0.27 -0.75 4.34 3.83 2jpcA12 ARG 18 HB3 -0.04 0.09 -0.10 -0.04 1.80 1.70 2jpcA12 ARG 18 HG3 -0.04 -0.03 0.01 -0.04 1.67 1.57 2jpcA12 ARG 18 HD3 -0.02 0.04 -0.01 -0.04 3.22 3.18 2jpcA12 ARG 18 HB2 -0.04 0.05 0.06 -0.04 1.90 1.93 2jpcA12 ARG 18 HG2 -0.03 0.04 -0.03 -0.04 1.67 1.60 2jpcA12 ARG 18 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.10 2jpcA12 GLN 19 H -0.09 0.60 -0.48 -0.55 8.47 7.95 2jpcA12 GLN 19 HA -0.08 0.06 0.39 -0.75 4.36 3.97 2jpcA12 GLN 19 HB3 -0.10 0.07 0.22 -0.04 2.02 2.17 2jpcA12 GLN 19 HG3 -0.15 -0.04 -0.32 -0.04 2.39 1.84 2jpcA12 GLN 19 HE21 -0.06 0.00 -0.03 -0.04 6.97 6.84 2jpcA12 GLN 19 HE22 -0.06 0.01 -0.02 -0.04 7.69 7.58 2jpcA12 GLN 19 HB2 -0.07 -0.02 0.04 -0.04 2.15 2.06 2jpcA12 GLN 19 HG2 -0.09 -0.02 -0.05 -0.04 2.40 2.19 2jpcA12 VAL 20 H -0.24 0.56 -0.01 -0.55 8.24 8.00 2jpcA12 VAL 20 HA -0.23 0.04 0.49 -0.75 4.13 3.68 2jpcA12 VAL 20 HB -0.70 0.03 0.14 -0.04 2.12 1.55 2jpcA12 VAL 20 HG13 -0.10 -0.05 -0.03 -0.04 0.97 0.76 2jpcA12 VAL 20 HG23 -0.41 -0.00 0.07 -0.04 0.95 0.56 2jpcA12 LEU 21 H -0.18 0.99 0.05 -0.55 8.37 8.69 2jpcA12 LEU 21 HA -0.05 -0.11 0.28 -0.75 4.35 3.71 2jpcA12 LEU 21 HB3 -0.07 0.08 -0.02 -0.04 1.64 1.59 2jpcA12 LEU 21 HG -0.04 0.08 -0.11 -0.04 1.64 1.53 2jpcA12 LEU 21 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.80 2jpcA12 LEU 21 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.74 2jpcA12 LEU 21 HB2 -0.06 -0.06 0.02 -0.04 1.64 1.49 2jpcA12 LYS 22 H -0.11 0.22 -1.07 -0.55 8.42 6.91 2jpcA12 LYS 22 HA -0.05 0.06 0.46 -0.75 4.32 4.03 2jpcA12 LYS 22 HB3 -0.06 -0.06 0.02 -0.04 1.79 1.65 2jpcA12 LYS 22 HG3 -0.05 -0.00 0.01 -0.04 1.46 1.38 2jpcA12 LYS 22 HD3 -0.05 -0.00 -0.07 -0.04 1.68 1.52 2jpcA12 LYS 22 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 2jpcA12 LYS 22 HB2 -0.08 0.23 0.26 -0.04 1.87 2.24 2jpcA12 LYS 22 HG2 -0.03 -0.04 0.03 -0.04 1.46 1.38 2jpcA12 LYS 22 HD2 -0.03 -0.05 -0.04 -0.04 1.69 1.53 2jpcA12 LYS 22 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 2jpcA12 LEU 23 H -0.17 0.36 0.06 -0.55 8.37 8.08 2jpcA12 LEU 23 HA -0.07 0.13 0.47 -0.75 4.35 4.13 2jpcA12 LEU 23 HB3 -0.47 0.06 0.07 -0.04 1.64 1.26 2jpcA12 LEU 23 HG -0.31 0.13 0.19 -0.04 1.64 1.61 2jpcA12 LEU 23 HD13 -0.76 -0.05 -0.20 -0.04 0.93 -0.12 2jpcA12 LEU 23 HD23 -0.30 0.06 0.01 -0.04 0.89 0.62 2jpcA12 LEU 23 HB2 -1.78 0.01 -0.04 -0.04 1.64 -0.21 2jpcA12 ILE 24 H -0.11 1.16 0.02 -0.55 8.25 8.77 2jpcA12 ILE 24 HA 0.08 -0.19 0.26 -0.75 4.18 3.57 2jpcA12 ILE 24 HB -0.03 0.18 -0.19 -0.04 1.89 1.81 2jpcA12 ILE 24 HG13 0.07 -0.12 -0.03 -0.04 1.21 1.09 2jpcA12 ILE 24 HG23 0.01 0.07 -0.18 -0.04 0.93 0.78 2jpcA12 ILE 24 HD13 0.10 -0.02 -0.08 -0.04 0.88 0.84 2jpcA12 ILE 24 HG12 0.06 -0.04 -0.00 -0.04 1.49 1.47 2jpcA12 ASP 25 H -0.00 0.43 -0.62 -0.55 8.40 7.65 2jpcA12 ASP 25 HA 0.01 -0.06 0.35 -0.75 4.63 4.18 2jpcA12 ASP 25 HB3 -0.04 0.25 0.11 -0.04 2.70 2.98 2jpcA12 ASP 25 HB2 -0.07 -0.02 0.10 -0.04 2.71 2.68 2jpcA12 GLU 26 H 0.14 0.26 -0.25 -0.55 8.60 8.20 2jpcA12 GLU 26 HA 0.38 0.05 0.45 -0.75 4.29 4.41 2jpcA12 GLU 26 HB3 0.39 0.03 0.06 -0.04 1.99 2.42 2jpcA12 GLU 26 HG3 0.18 -0.04 0.07 -0.04 2.34 2.51 2jpcA12 GLU 26 HB2 0.24 0.01 0.14 -0.04 2.09 2.44 2jpcA12 GLU 26 HG2 0.13 0.02 0.21 -0.04 2.34 2.66 2jpcA12 GLY 27 H 0.20 0.14 -1.05 -0.55 8.43 7.17 2jpcA12 GLY 27 HA2 0.14 -0.13 0.34 -0.51 4.01 3.85 2jpcA12 GLY 27 HA3 0.10 0.11 0.43 -0.51 4.01 4.13 2jpcA12 TYR 28 H 0.19 -0.13 0.11 -0.55 8.29 7.91 2jpcA12 TYR 28 HA 0.03 0.26 0.63 -0.75 4.56 4.73 2jpcA12 TYR 28 HB3 0.03 -0.18 -0.22 -0.04 2.98 2.57 2jpcA12 TYR 28 HD2 0.02 0.02 -0.69 -0.04 7.15 6.46 2jpcA12 TYR 28 HE2 0.01 0.03 -0.08 -0.04 6.85 6.77 2jpcA12 TYR 28 HB2 0.03 -0.08 -0.26 -0.04 3.06 2.71 2jpcA12 THR 29 H 0.17 0.09 0.12 -0.55 8.28 8.12 2jpcA12 THR 29 HA 0.08 0.06 0.45 -0.75 4.39 4.22 2jpcA12 THR 29 HB 0.10 0.00 0.42 -0.04 4.32 4.81 2jpcA12 THR 29 HG23 0.04 0.01 0.10 -0.04 1.22 1.33 2jpcA12 ASN 30 H 0.04 0.23 0.18 -0.55 8.53 8.43 2jpcA12 ASN 30 HA 0.05 0.05 0.34 -0.75 4.76 4.45 2jpcA12 ASN 30 HB3 -0.02 0.01 0.13 -0.04 2.79 2.87 2jpcA12 ASN 30 HD21 -0.02 0.04 0.09 -0.04 7.03 7.09 2jpcA12 ASN 30 HD22 -0.02 0.01 0.06 -0.04 7.74 7.75 2jpcA12 ASN 30 HB2 -0.07 0.06 0.05 -0.04 2.88 2.88 2jpcA12 HIS 31 H 0.12 0.00 -0.59 -0.55 8.41 7.40 2jpcA12 HIS 31 HA 0.04 0.08 0.55 -0.75 4.63 4.55 2jpcA12 HIS 31 HB3 0.03 0.13 -0.05 -0.04 3.20 3.26 2jpcA12 HIS 31 HD2 0.03 -0.03 0.02 -0.04 6.97 6.95 2jpcA12 HIS 31 HE1 0.01 0.04 -0.00 -0.04 7.75 7.75 2jpcA12 HIS 31 HB2 0.03 -0.06 0.08 -0.04 3.26 3.27 2jpcA12 GLY 32 H 0.16 0.15 -0.09 -0.55 8.43 8.11 2jpcA12 GLY 32 HA2 0.12 0.09 0.43 -0.51 4.01 4.14 2jpcA12 GLY 32 HA3 0.17 0.23 0.27 -0.51 4.01 4.17 2jpcA12 ILE 33 H 0.18 0.76 -0.21 -0.55 8.25 8.43 2jpcA12 ILE 33 HA 0.00 0.10 0.28 -0.75 4.18 3.81 2jpcA12 ILE 33 HB 0.08 -0.02 -0.05 -0.04 1.89 1.86 2jpcA12 ILE 33 HG13 0.12 -0.00 -0.41 -0.04 1.21 0.88 2jpcA12 ILE 33 HG23 0.01 -0.00 -0.08 -0.04 0.93 0.82 2jpcA12 ILE 33 HD13 0.08 -0.00 -0.10 -0.04 0.88 0.82 2jpcA12 ILE 33 HG12 0.06 0.05 -0.14 -0.04 1.49 1.42 2jpcA12 SER 34 H 0.10 0.34 -0.40 -0.55 8.46 7.95 2jpcA12 SER 34 HA 0.05 0.14 0.39 -0.75 4.49 4.31 2jpcA12 SER 34 HB3 0.10 0.06 0.16 -0.04 3.93 4.21 2jpcA12 SER 34 HB2 0.11 -0.24 0.11 -0.04 3.95 3.90 2jpcA12 GLU 35 H 0.10 0.27 -0.53 -0.55 8.60 7.90 2jpcA12 GLU 35 HA 0.05 -0.02 0.35 -0.75 4.29 3.92 2jpcA12 GLU 35 HB3 0.08 0.06 0.14 -0.04 1.99 2.23 2jpcA12 GLU 35 HG3 -0.00 -0.06 0.01 -0.04 2.34 2.24 2jpcA12 GLU 35 HB2 0.05 0.13 0.15 -0.04 2.09 2.38 2jpcA12 GLU 35 HG2 0.02 -0.02 0.09 -0.04 2.34 2.39 2jpcA12 LYS 36 H 0.09 0.34 -0.34 -0.55 8.42 7.96 2jpcA12 LYS 36 HA 0.06 0.12 0.68 -0.75 4.32 4.43 2jpcA12 LYS 36 HB3 0.03 -0.06 0.10 -0.04 1.79 1.82 2jpcA12 LYS 36 HG3 0.10 -0.01 -0.03 -0.04 1.46 1.48 2jpcA12 LYS 36 HD3 -0.23 -0.05 -0.07 -0.04 1.68 1.29 2jpcA12 LYS 36 HE3 -0.09 0.02 -0.13 -0.04 2.99 2.74 2jpcA12 LYS 36 HB2 0.32 -0.02 -0.01 -0.04 1.87 2.11 2jpcA12 LYS 36 HG2 -0.01 0.04 -0.21 -0.04 1.46 1.24 2jpcA12 LYS 36 HD2 -0.39 -0.03 -0.06 -0.04 1.69 1.17 2jpcA12 LYS 36 HE2 -0.17 -0.03 -0.07 -0.04 2.99 2.68 2jpcA12 LEU 37 H -0.09 0.92 0.20 -0.55 8.37 8.86 2jpcA12 LEU 37 HA -0.25 0.05 0.52 -0.75 4.35 3.92 2jpcA12 LEU 37 HB3 -0.81 -0.04 -0.06 -0.04 1.64 0.69 2jpcA12 LEU 37 HG -0.26 -0.01 -0.02 -0.04 1.64 1.31 2jpcA12 LEU 37 HD13 -0.17 -0.02 -0.11 -0.04 0.93 0.59 2jpcA12 LEU 37 HD23 -0.14 -0.04 -0.05 -0.04 0.89 0.62 2jpcA12 LEU 37 HB2 -0.22 0.13 0.11 -0.04 1.64 1.62 2jpcA12 HIS 38 H -0.08 0.05 0.12 -0.55 8.41 7.95 2jpcA12 HIS 38 HA 0.03 0.08 0.25 -0.75 4.63 4.24 2jpcA12 HIS 38 HB3 0.02 0.20 0.42 -0.04 3.20 3.79 2jpcA12 HIS 38 HD2 0.01 0.06 -0.02 -0.04 6.97 6.98 2jpcA12 HIS 38 HE1 0.03 -0.09 -0.14 -0.04 7.75 7.51 2jpcA12 HIS 38 HB2 0.02 -0.08 0.02 -0.04 3.26 3.18 2jpcA12 ILE 39 H 0.12 0.17 0.10 -0.55 8.25 8.09 2jpcA12 ILE 39 HA 0.11 -0.07 0.44 -0.75 4.18 3.91 2jpcA12 ILE 39 HB 0.06 0.08 0.12 -0.04 1.89 2.11 2jpcA12 ILE 39 HG13 0.06 -0.10 -0.10 -0.04 1.21 1.03 2jpcA12 ILE 39 HG23 0.04 0.01 0.13 -0.04 0.93 1.06 2jpcA12 ILE 39 HD13 0.08 0.00 0.01 -0.04 0.88 0.94 2jpcA12 ILE 39 HG12 0.04 0.04 0.01 -0.04 1.49 1.54 2jpcA12 SER 40 H 0.11 0.09 0.29 -0.55 8.46 8.40 2jpcA12 SER 40 HA 0.05 0.07 0.41 -0.75 4.49 4.26 2jpcA12 SER 40 HB3 0.17 -0.01 0.03 -0.04 3.93 4.09 2jpcA12 SER 40 HB2 0.06 0.31 -0.39 -0.04 3.95 3.89 2jpcA12 ILE 41 H 0.06 0.23 0.20 -0.55 8.25 8.19 2jpcA12 ILE 41 HA 0.03 0.08 0.44 -0.75 4.18 3.98 2jpcA12 ILE 41 HB 0.01 0.03 0.14 -0.04 1.89 2.02 2jpcA12 ILE 41 HG13 0.07 -0.02 0.12 -0.04 1.21 1.34 2jpcA12 ILE 41 HG23 -0.03 -0.01 -0.01 -0.04 0.93 0.84 2jpcA12 ILE 41 HD13 -0.09 -0.02 -0.10 -0.04 0.88 0.64 2jpcA12 ILE 41 HG12 0.04 0.19 0.13 -0.04 1.49 1.81 2jpcA12 LYS 42 H 0.01 0.07 -0.44 -0.55 8.42 7.50 2jpcA12 LYS 42 HA -0.02 0.09 0.45 -0.75 4.32 4.09 2jpcA12 LYS 42 HB3 -0.00 0.06 0.01 -0.04 1.79 1.81 2jpcA12 LYS 42 HG3 -0.02 -0.01 0.05 -0.04 1.46 1.44 2jpcA12 LYS 42 HD3 -0.01 0.04 -0.02 -0.04 1.68 1.66 2jpcA12 LYS 42 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.94 2jpcA12 LYS 42 HB2 -0.00 -0.01 0.07 -0.04 1.87 1.89 2jpcA12 LYS 42 HG2 -0.01 0.02 -0.03 -0.04 1.46 1.40 2jpcA12 LYS 42 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 2jpcA12 LYS 42 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 2jpcA12 THR 43 H 0.02 0.18 -0.06 -0.55 8.28 7.87 2jpcA12 THR 43 HA 0.01 0.05 0.41 -0.75 4.39 4.10 2jpcA12 THR 43 HB 0.08 0.15 0.19 -0.04 4.32 4.71 2jpcA12 THR 43 HG23 0.14 0.00 -0.14 -0.04 1.22 1.18 2jpcA12 VAL 44 H 0.01 0.37 -0.38 -0.55 8.24 7.70 2jpcA12 VAL 44 HA -0.04 0.04 0.41 -0.75 4.13 3.78 2jpcA12 VAL 44 HB -0.03 0.18 0.18 -0.04 2.12 2.41 2jpcA12 VAL 44 HG13 -0.22 -0.04 -0.10 -0.04 0.97 0.57 2jpcA12 VAL 44 HG23 0.17 0.01 -0.06 -0.04 0.95 1.02 2jpcA12 GLU 45 H -0.11 0.45 -0.12 -0.55 8.60 8.28 2jpcA12 GLU 45 HA -0.17 -0.05 0.38 -0.75 4.29 3.69 2jpcA12 GLU 45 HB3 -0.07 -0.01 0.04 -0.04 1.99 1.91 2jpcA12 GLU 45 HG3 -0.05 -0.01 0.06 -0.04 2.34 2.30 2jpcA12 GLU 45 HB2 -0.06 0.30 0.24 -0.04 2.09 2.53 2jpcA12 GLU 45 HG2 -0.07 0.06 0.13 -0.04 2.34 2.42 2jpcA12 THR 46 H -0.08 0.34 -0.47 -0.55 8.28 7.52 2jpcA12 THR 46 HA -0.04 0.06 0.46 -0.75 4.39 4.12 2jpcA12 THR 46 HB 0.00 0.25 0.20 -0.04 4.32 4.74 2jpcA12 THR 46 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.15 2jpcA12 HIS 47 H -0.05 0.41 0.00 -0.55 8.41 8.22 2jpcA12 HIS 47 HA -0.00 0.02 0.43 -0.75 4.63 4.33 2jpcA12 HIS 47 HB3 0.00 0.08 0.11 -0.04 3.20 3.35 2jpcA12 HIS 47 HD2 -0.00 0.01 0.02 -0.04 6.97 6.95 2jpcA12 HIS 47 HE1 -0.01 -0.08 -0.10 -0.04 7.75 7.52 2jpcA12 HIS 47 HB2 -0.01 -0.10 -0.01 -0.04 3.26 3.10 2jpcA12 ARG 48 H -0.42 0.62 -0.29 -0.55 8.46 7.81 2jpcA12 ARG 48 HA 0.10 -0.05 0.31 -0.75 4.34 3.94 2jpcA12 ARG 48 HB3 -0.13 0.35 0.17 -0.04 1.80 2.15 2jpcA12 ARG 48 HG3 -0.02 -0.02 -0.12 -0.04 1.67 1.47 2jpcA12 ARG 48 HD3 -0.02 -0.11 0.05 -0.04 3.22 3.09 2jpcA12 ARG 48 HB2 -0.23 -0.05 0.05 -0.04 1.90 1.62 2jpcA12 ARG 48 HG2 -0.05 0.07 -0.05 -0.04 1.67 1.59 2jpcA12 ARG 48 HD2 -0.05 0.01 0.00 -0.04 3.22 3.14 2jpcA12 MET 49 H -0.04 0.47 -0.24 -0.55 8.47 8.11 2jpcA12 MET 49 HA -0.02 0.05 0.37 -0.75 4.52 4.18 2jpcA12 MET 49 HB3 -0.01 0.07 0.07 -0.04 2.03 2.12 2jpcA12 MET 49 HG3 -0.02 -0.01 0.04 -0.04 2.56 2.52 2jpcA12 MET 49 HE3 -0.02 0.00 -0.01 -0.04 2.10 2.04 2jpcA12 MET 49 HB2 -0.03 0.07 0.17 -0.04 2.15 2.33 2jpcA12 MET 49 HG2 -0.01 -0.00 -0.01 -0.04 2.63 2.56 2jpcA12 ASN 50 H 0.03 0.31 -0.21 -0.55 8.53 8.11 2jpcA12 ASN 50 HA 0.02 0.09 0.40 -0.75 4.76 4.51 2jpcA12 ASN 50 HB3 0.03 -0.06 0.01 -0.04 2.79 2.72 2jpcA12 ASN 50 HD21 0.03 0.19 0.12 -0.04 7.03 7.32 2jpcA12 ASN 50 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.69 2jpcA12 ASN 50 HB2 0.06 0.11 0.25 -0.04 2.88 3.26 2jpcA12 MET 51 H 0.08 0.72 -0.01 -0.55 8.47 8.72 2jpcA12 MET 51 HA 0.02 0.02 0.42 -0.75 4.52 4.22 2jpcA12 MET 51 HB3 0.05 -0.00 -0.09 -0.04 2.03 1.95 2jpcA12 MET 51 HG3 0.00 -0.03 -0.02 -0.04 2.56 2.47 2jpcA12 MET 51 HE3 0.04 -0.02 -0.09 -0.04 2.10 1.99 2jpcA12 MET 51 HB2 0.12 0.13 0.12 -0.04 2.15 2.48 2jpcA12 MET 51 HG2 0.01 0.02 -0.04 -0.04 2.63 2.57 2jpcA12 MET 52 H 0.02 0.67 -0.22 -0.55 8.47 8.39 2jpcA12 MET 52 HA 0.01 -0.15 0.41 -0.75 4.52 4.05 2jpcA12 MET 52 HB3 -0.01 0.06 -0.03 -0.04 2.03 2.01 2jpcA12 MET 52 HG3 0.01 -0.26 -0.34 -0.04 2.56 1.94 2jpcA12 MET 52 HE3 0.03 -0.01 -0.26 -0.04 2.10 1.82 2jpcA12 MET 52 HB2 -0.00 0.20 0.10 -0.04 2.15 2.41 2jpcA12 MET 52 HG2 -0.03 0.30 -0.18 -0.04 2.63 2.68 2jpcA12 ARG 53 H 0.01 0.23 -0.74 -0.55 8.46 7.41 2jpcA12 ARG 53 HA 0.00 0.14 0.72 -0.75 4.34 4.45 2jpcA12 ARG 53 HB3 0.00 -0.03 0.02 -0.04 1.80 1.76 2jpcA12 ARG 53 HG3 -0.00 -0.00 0.02 -0.04 1.67 1.65 2jpcA12 ARG 53 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 2jpcA12 ARG 53 HB2 0.01 0.17 0.26 -0.04 1.90 2.30 2jpcA12 ARG 53 HG2 0.00 -0.01 0.07 -0.04 1.67 1.69 2jpcA12 ARG 53 HD2 0.00 -0.03 -0.05 -0.04 3.22 3.10 2jpcA12 LYS 54 H 0.01 0.28 0.05 -0.55 8.42 8.21 2jpcA12 LYS 54 HA 0.00 0.17 0.71 -0.75 4.32 4.44 2jpcA12 LYS 54 HB3 -0.00 -0.00 0.01 -0.04 1.79 1.75 2jpcA12 LYS 54 HG3 -0.00 -0.06 0.00 -0.04 1.46 1.36 2jpcA12 LYS 54 HD3 -0.00 0.08 0.05 -0.04 1.68 1.77 2jpcA12 LYS 54 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.90 2jpcA12 LYS 54 HB2 0.00 -0.02 0.14 -0.04 1.87 1.95 2jpcA12 LYS 54 HG2 0.00 -0.01 -0.07 -0.04 1.46 1.35 2jpcA12 LYS 54 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 2jpcA12 LYS 54 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 2jpcA12 LEU 55 H 0.01 0.57 0.13 -0.55 8.37 8.53 2jpcA12 LEU 55 HA 0.00 0.12 0.54 -0.75 4.35 4.26 2jpcA12 LEU 55 HB3 0.01 -0.05 -0.01 -0.04 1.64 1.54 2jpcA12 LEU 55 HG -0.00 -0.06 -0.02 -0.04 1.64 1.52 2jpcA12 LEU 55 HD13 0.01 -0.09 -0.02 -0.04 0.93 0.79 2jpcA12 LEU 55 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.79 2jpcA12 LEU 55 HB2 0.01 -0.01 0.07 -0.04 1.64 1.66 2jpcA12 GLN 56 H 0.01 0.01 -0.51 -0.55 8.47 7.43 2jpcA12 GLN 56 HA 0.01 0.36 0.31 -0.75 4.36 4.28 2jpcA12 GLN 56 HB3 0.01 -0.08 0.21 -0.04 2.02 2.12 2jpcA12 GLN 56 HG3 0.00 0.09 -0.41 -0.04 2.39 2.04 2jpcA12 GLN 56 HE21 0.00 0.11 -0.02 -0.04 6.97 7.02 2jpcA12 GLN 56 HE22 0.00 -0.09 -0.01 -0.04 7.69 7.56 2jpcA12 GLN 56 HB2 0.01 0.21 -0.22 -0.04 2.15 2.11 2jpcA12 GLN 56 HG2 0.01 0.04 -0.01 -0.04 2.40 2.40 2jpcA12 VAL 57 H 0.02 -0.08 -0.19 -0.55 8.24 7.43 2jpcA12 VAL 57 HA 0.05 0.25 0.64 -0.75 4.13 4.31 2jpcA12 VAL 57 HB 0.05 -0.15 -0.02 -0.04 2.12 1.95 2jpcA12 VAL 57 HG13 0.02 0.05 -0.28 -0.04 0.97 0.72 2jpcA12 VAL 57 HG23 0.03 0.01 -0.28 -0.04 0.95 0.67 2jpcA12 HIS 58 H 0.12 -0.01 0.04 -0.55 8.41 8.01 2jpcA12 HIS 58 HA 0.00 0.32 0.88 -0.75 4.63 5.07 2jpcA12 HIS 58 HB3 0.00 -0.26 0.18 -0.04 3.20 3.08 2jpcA12 HIS 58 HD2 -0.00 0.10 -0.04 -0.04 6.97 6.99 2jpcA12 HIS 58 HE1 -0.00 -0.00 -0.01 -0.04 7.75 7.69 2jpcA12 HIS 58 HB2 0.00 0.05 0.09 -0.04 3.26 3.36 2jpcA12 LYS 59 H 0.13 -0.04 0.15 -0.55 8.42 8.10 2jpcA12 LYS 59 HA 0.00 0.34 0.68 -0.75 4.32 4.58 2jpcA12 LYS 59 HB3 0.04 -0.17 0.14 -0.04 1.79 1.76 2jpcA12 LYS 59 HG3 -0.03 0.18 0.15 -0.04 1.46 1.72 2jpcA12 LYS 59 HD3 -0.02 -0.01 0.04 -0.04 1.68 1.64 2jpcA12 LYS 59 HE3 -0.12 0.09 -0.04 -0.04 2.99 2.88 2jpcA12 LYS 59 HB2 0.02 0.10 -0.16 -0.04 1.87 1.79 2jpcA12 LYS 59 HG2 -0.01 -0.17 0.15 -0.04 1.46 1.40 2jpcA12 LYS 59 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 2jpcA12 LYS 59 HE2 -0.06 0.02 0.02 -0.04 2.99 2.93 2jpcA12 VAL 60 H 0.02 0.22 0.16 -0.55 8.24 8.09 2jpcA12 VAL 60 HA 0.04 0.15 0.41 -0.75 4.13 3.98 2jpcA12 VAL 60 HB 0.03 -0.03 0.18 -0.04 2.12 2.26 2jpcA12 VAL 60 HG13 0.06 0.02 -0.03 -0.04 0.97 0.97 2jpcA12 VAL 60 HG23 0.03 0.01 0.07 -0.04 0.95 1.03 2jpcA12 THR 61 H 0.04 0.10 -0.04 -0.55 8.28 7.83 2jpcA12 THR 61 HA 0.04 0.16 0.39 -0.75 4.39 4.22 2jpcA12 THR 61 HB 0.05 -0.07 0.09 -0.04 4.32 4.34 2jpcA12 THR 61 HG23 0.02 0.04 -0.05 -0.04 1.22 1.19 2jpcA12 GLU 62 H 0.06 -0.06 -0.28 -0.55 8.60 7.77 2jpcA12 GLU 62 HA 0.02 0.15 0.41 -0.75 4.29 4.12 2jpcA12 GLU 62 HB3 0.09 -0.11 0.16 -0.04 1.99 2.09 2jpcA12 GLU 62 HG3 0.03 0.09 0.06 -0.04 2.34 2.48 2jpcA12 GLU 62 HB2 0.10 -0.00 0.16 -0.04 2.09 2.30 2jpcA12 GLU 62 HG2 0.07 -0.03 0.06 -0.04 2.34 2.40 2jpcA12 LEU 63 H 0.04 0.47 -0.24 -0.55 8.37 8.09 2jpcA12 LEU 63 HA 0.02 0.06 0.47 -0.75 4.35 4.14 2jpcA12 LEU 63 HB3 0.02 0.02 -0.01 -0.04 1.64 1.64 2jpcA12 LEU 63 HG 0.03 -0.02 -0.13 -0.04 1.64 1.47 2jpcA12 LEU 63 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.81 2jpcA12 LEU 63 HD23 0.00 0.00 0.01 -0.04 0.89 0.86 2jpcA12 LEU 63 HB2 0.03 0.12 0.13 -0.04 1.64 1.88 2jpcA12 LEU 64 H 0.03 0.82 0.03 -0.55 8.37 8.70 2jpcA12 LEU 64 HA 0.01 0.05 0.29 -0.75 4.35 3.95 2jpcA12 LEU 64 HB3 0.04 0.03 -0.02 -0.04 1.64 1.64 2jpcA12 LEU 64 HG 0.06 0.27 0.07 -0.04 1.64 2.00 2jpcA12 LEU 64 HD13 0.04 -0.07 -0.13 -0.04 0.93 0.74 2jpcA12 LEU 64 HD23 0.06 -0.06 -0.01 -0.04 0.89 0.83 2jpcA12 LEU 64 HB2 0.03 0.06 0.18 -0.04 1.64 1.87 2jpcA12 ASN 65 H 0.01 0.29 -0.52 -0.55 8.53 7.77 2jpcA12 ASN 65 HA 0.00 -0.01 0.44 -0.75 4.76 4.44 2jpcA12 ASN 65 HB3 0.00 0.22 0.09 -0.04 2.79 3.06 2jpcA12 ASN 65 HD21 0.01 0.03 0.04 -0.04 7.03 7.06 2jpcA12 ASN 65 HD22 0.00 -0.02 0.05 -0.04 7.74 7.72 2jpcA12 ASN 65 HB2 0.01 0.01 0.11 -0.04 2.88 2.97 2jpcA12 CYS 66 H -0.00 0.31 -0.28 -0.55 8.50 7.98 2jpcA12 CYS 66 HA -0.01 0.03 0.49 -0.75 4.58 4.34 2jpcA12 CYS 66 HB3 -0.01 -0.00 0.03 -0.04 2.97 2.94 2jpcA12 CYS 66 HB2 -0.00 -0.02 0.32 -0.04 2.97 3.23 2jpcA12 ALA 67 H -0.04 0.50 0.06 -0.55 8.40 8.37 2jpcA12 ALA 67 HA -0.08 0.03 0.31 -0.75 4.34 3.85 2jpcA12 ALA 67 HB3 -0.09 -0.01 0.04 -0.04 1.41 1.32 2jpcA12 ARG 68 H -0.06 0.03 -0.97 -0.55 8.46 6.91 2jpcA12 ARG 68 HA -0.18 0.12 0.49 -0.75 4.34 4.01 2jpcA12 ARG 68 HB3 -0.00 -0.42 -0.05 -0.04 1.80 1.29 2jpcA12 ARG 68 HG3 -0.05 0.14 -0.09 -0.04 1.67 1.64 2jpcA12 ARG 68 HD3 0.04 -0.29 -0.16 -0.04 3.22 2.77 2jpcA12 ARG 68 HB2 -0.02 0.04 0.27 -0.04 1.90 2.15 2jpcA12 ARG 68 HG2 0.06 -0.12 -0.14 -0.04 1.67 1.43 2jpcA12 ARG 68 HD2 0.03 0.07 -0.40 -0.04 3.22 2.87 2jpcA12 ARG 69 H -0.03 0.81 0.13 -0.55 8.46 8.82 2jpcA12 ARG 69 HA -0.01 0.00 0.41 -0.75 4.34 3.98 2jpcA12 ARG 69 HB3 -0.01 -0.08 0.26 -0.04 1.80 1.93 2jpcA12 ARG 69 HG3 -0.03 0.33 0.07 -0.04 1.67 2.00 2jpcA12 ARG 69 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.11 2jpcA12 ARG 69 HB2 -0.04 0.23 -0.38 -0.04 1.90 1.68 2jpcA12 ARG 69 HG2 -0.01 -0.11 0.06 -0.04 1.67 1.57 2jpcA12 ARG 69 HD2 -0.03 0.05 -0.07 -0.04 3.22 3.13 2jpcA12 MET 70 H 0.00 0.07 0.07 -0.55 8.47 8.06 2jpcA12 MET 70 HA 0.01 -0.11 0.36 -0.75 4.52 4.03 2jpcA12 MET 70 HB3 0.01 -0.06 0.20 -0.04 2.03 2.14 2jpcA12 MET 70 HG3 -0.00 -0.08 -0.31 -0.04 2.56 2.13 2jpcA12 MET 70 HE3 -0.00 -0.01 -0.02 -0.04 2.10 2.03 2jpcA12 MET 70 HB2 0.01 0.35 0.27 -0.04 2.15 2.73 2jpcA12 MET 70 HG2 0.00 -0.04 0.01 -0.04 2.63 2.56 2jpcA12 ARG 71 H 0.03 -0.01 -0.13 -0.55 8.46 7.79 2jpcA12 ARG 71 HA 0.05 0.38 0.85 -0.75 4.34 4.87 2jpcA12 ARG 71 HB3 0.17 -0.23 0.17 -0.04 1.80 1.86 2jpcA12 ARG 71 HG3 0.16 -0.04 0.09 -0.04 1.67 1.85 2jpcA12 ARG 71 HD3 0.01 0.20 0.03 -0.04 3.22 3.41 2jpcA12 ARG 71 HB2 0.05 0.00 -0.06 -0.04 1.90 1.85 2jpcA12 ARG 71 HG2 0.21 0.06 0.06 -0.04 1.67 1.95 2jpcA12 ARG 71 HD2 0.03 -0.06 -0.58 -0.04 3.22 2.56 2jpcA12 LEU 72 H 0.03 0.16 -0.38 -0.55 8.37 7.63 2jpcA12 LEU 72 HA 0.02 0.07 0.25 -0.75 4.35 3.93 2jpcA12 LEU 72 HB3 0.03 0.04 0.23 -0.04 1.64 1.89 2jpcA12 LEU 72 HG 0.02 -0.01 0.02 -0.04 1.64 1.62 2jpcA12 LEU 72 HD13 0.01 0.02 -0.03 -0.04 0.93 0.89 2jpcA12 LEU 72 HD23 0.01 0.00 0.03 -0.04 0.89 0.89 2jpcA12 LEU 72 HB2 0.03 0.04 -0.45 -0.04 1.64 1.22 2jpcA12 ILE 73 H 0.03 -0.06 -0.24 -0.55 8.25 7.44 2jpcA12 ILE 73 HA 0.04 0.00 0.17 -0.75 4.18 3.64 2jpcA12 ILE 73 HB 0.02 -0.08 -0.18 -0.04 1.89 1.60 2jpcA12 ILE 73 HG13 0.02 -0.01 0.01 -0.04 1.21 1.19 2jpcA12 ILE 73 HG23 0.02 0.10 -0.01 -0.04 0.93 1.00 2jpcA12 ILE 73 HD13 0.03 0.02 0.02 -0.04 0.88 0.91 2jpcA12 ILE 73 HG12 0.02 -0.05 0.02 -0.04 1.49 1.44 2jpcA12 GLU 74 H 0.07 0.06 -0.87 -0.55 8.60 7.32 2jpcA12 GLU 74 HA 0.05 0.17 0.86 -0.75 4.29 4.62 2jpcA12 GLU 74 HB3 0.02 0.13 -0.10 -0.04 1.99 2.00 2jpcA12 GLU 74 HG3 0.02 -0.05 -0.21 -0.04 2.34 2.06 2jpcA12 GLU 74 HB2 0.01 -0.05 0.04 -0.04 2.09 2.05 2jpcA12 GLU 74 HG2 0.04 0.12 0.16 -0.04 2.34 2.62 2jpcA12 TYR 75 H 0.12 0.76 0.14 -0.55 8.29 8.76 2jpcA12 TYR 75 HA 0.01 0.04 0.25 -0.75 4.56 4.11 2jpcA12 TYR 75 HB3 0.01 0.18 -0.58 -0.04 2.98 2.55 2jpcA12 TYR 75 HD2 0.02 0.07 0.00 -0.04 7.15 7.20 2jpcA12 TYR 75 HE2 0.02 -0.04 -0.04 -0.04 6.85 6.75 2jpcA12 TYR 75 HB2 0.01 -0.07 -0.06 -0.04 3.06 2.89