============================================================================= 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 -7.164 -4.937 -4.399 -99.200 -91.000 HIS 17 0.900 -10.574 -10.524 3.825 -99.200 -91.000 HIS 24 0.900 -0.523 -16.734 -0.462 -99.200 -91.000 HIS 33 0.900 6.071 -7.250 1.096 -99.200 -91.000 HIS 44 0.900 1.893 8.923 9.160 -99.200 -91.000 TYR 61 0.840 -11.573 3.671 -4.281 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpcA11 LEU 15 HA -0.04 0.06 0.21 -0.75 4.35 3.82 2jpcA11 LEU 15 HB3 -0.04 -0.02 0.04 -0.04 1.64 1.58 2jpcA11 LEU 15 HG -0.02 0.04 0.01 -0.04 1.64 1.63 2jpcA11 LEU 15 HD13 -0.03 -0.00 -0.04 -0.04 0.93 0.82 2jpcA11 LEU 15 HD23 -0.02 0.01 0.02 -0.04 0.89 0.86 2jpcA11 LEU 15 HB2 -0.03 0.03 0.09 -0.04 1.64 1.69 2jpcA11 ARG 16 H -0.10 0.23 0.12 -0.55 8.46 8.15 2jpcA11 ARG 16 HA -0.17 0.12 0.42 -0.75 4.34 3.95 2jpcA11 ARG 16 HB3 -1.15 0.01 -0.02 -0.04 1.80 0.60 2jpcA11 ARG 16 HG3 -0.13 0.01 0.05 -0.04 1.67 1.56 2jpcA11 ARG 16 HD3 -0.02 0.02 0.05 -0.04 3.22 3.23 2jpcA11 ARG 16 HB2 -0.23 0.03 0.18 -0.04 1.90 1.85 2jpcA11 ARG 16 HG2 0.04 0.03 0.02 -0.04 1.67 1.72 2jpcA11 ARG 16 HD2 -0.06 -0.04 -0.02 -0.04 3.22 3.06 2jpcA11 GLU 17 H -0.19 0.22 -0.04 -0.55 8.60 8.04 2jpcA11 GLU 17 HA -0.14 0.05 0.45 -0.75 4.29 3.90 2jpcA11 GLU 17 HB3 -0.03 0.02 0.03 -0.04 1.99 1.97 2jpcA11 GLU 17 HG3 -0.02 -0.08 0.07 -0.04 2.34 2.27 2jpcA11 GLU 17 HB2 -0.06 0.07 0.02 -0.04 2.09 2.08 2jpcA11 GLU 17 HG2 0.03 0.10 0.03 -0.04 2.34 2.46 2jpcA11 ARG 18 H -0.09 0.13 -0.80 -0.55 8.46 7.15 2jpcA11 ARG 18 HA -0.04 0.11 0.50 -0.75 4.34 4.15 2jpcA11 ARG 18 HB3 -0.04 0.03 -0.07 -0.04 1.80 1.68 2jpcA11 ARG 18 HG3 -0.03 0.05 -0.02 -0.04 1.67 1.64 2jpcA11 ARG 18 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.10 2jpcA11 ARG 18 HB2 -0.05 0.06 0.07 -0.04 1.90 1.94 2jpcA11 ARG 18 HG2 -0.03 -0.03 -0.03 -0.04 1.67 1.54 2jpcA11 ARG 18 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.15 2jpcA11 GLN 19 H -0.08 0.68 0.03 -0.55 8.47 8.55 2jpcA11 GLN 19 HA -0.05 0.09 0.44 -0.75 4.36 4.09 2jpcA11 GLN 19 HB3 -0.05 0.02 0.09 -0.04 2.02 2.04 2jpcA11 GLN 19 HG3 -0.09 0.03 0.11 -0.04 2.39 2.40 2jpcA11 GLN 19 HE21 -0.02 0.02 -0.01 -0.04 6.97 6.92 2jpcA11 GLN 19 HE22 -0.04 0.01 -0.01 -0.04 7.69 7.61 2jpcA11 GLN 19 HB2 -0.06 -0.02 0.04 -0.04 2.15 2.07 2jpcA11 GLN 19 HG2 -0.10 0.10 0.32 -0.04 2.40 2.69 2jpcA11 VAL 20 H -0.08 0.37 -0.27 -0.55 8.24 7.71 2jpcA11 VAL 20 HA -0.07 0.08 0.52 -0.75 4.13 3.91 2jpcA11 VAL 20 HB -0.04 0.01 0.13 -0.04 2.12 2.18 2jpcA11 VAL 20 HG13 0.02 -0.03 -0.08 -0.04 0.97 0.84 2jpcA11 VAL 20 HG23 -0.05 -0.01 -0.00 -0.04 0.95 0.84 2jpcA11 LEU 21 H -0.03 0.57 -0.08 -0.55 8.37 8.28 2jpcA11 LEU 21 HA 0.01 -0.06 0.31 -0.75 4.35 3.86 2jpcA11 LEU 21 HB3 -0.02 0.12 0.13 -0.04 1.64 1.84 2jpcA11 LEU 21 HG 0.00 0.02 -0.06 -0.04 1.64 1.56 2jpcA11 LEU 21 HD13 0.02 -0.04 -0.02 -0.04 0.93 0.85 2jpcA11 LEU 21 HD23 0.00 0.01 -0.00 -0.04 0.89 0.86 2jpcA11 LEU 21 HB2 -0.01 0.04 0.18 -0.04 1.64 1.81 2jpcA11 LYS 22 H -0.04 0.19 -1.03 -0.55 8.42 6.99 2jpcA11 LYS 22 HA -0.01 0.07 0.46 -0.75 4.32 4.08 2jpcA11 LYS 22 HB3 -0.04 -0.02 -0.02 -0.04 1.79 1.67 2jpcA11 LYS 22 HG3 -0.03 0.01 -0.01 -0.04 1.46 1.39 2jpcA11 LYS 22 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.56 2jpcA11 LYS 22 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2jpcA11 LYS 22 HB2 -0.04 0.16 0.16 -0.04 1.87 2.11 2jpcA11 LYS 22 HG2 -0.02 -0.04 0.01 -0.04 1.46 1.37 2jpcA11 LYS 22 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 2jpcA11 LYS 22 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 2jpcA11 LEU 23 H -0.08 0.42 -0.02 -0.55 8.37 8.15 2jpcA11 LEU 23 HA -0.05 0.08 0.49 -0.75 4.35 4.12 2jpcA11 LEU 23 HB3 -0.35 0.05 0.07 -0.04 1.64 1.36 2jpcA11 LEU 23 HG -0.14 0.19 0.34 -0.04 1.64 1.98 2jpcA11 LEU 23 HD13 -0.13 -0.04 -0.24 -0.04 0.93 0.49 2jpcA11 LEU 23 HD23 -0.27 -0.03 -0.04 -0.04 0.89 0.50 2jpcA11 LEU 23 HB2 -1.02 -0.06 0.01 -0.04 1.64 0.53 2jpcA11 ILE 24 H 0.00 0.68 -0.28 -0.55 8.25 8.10 2jpcA11 ILE 24 HA 0.13 -0.04 0.38 -0.75 4.18 3.90 2jpcA11 ILE 24 HB 0.03 0.14 -0.22 -0.04 1.89 1.80 2jpcA11 ILE 24 HG13 0.08 0.10 -0.06 -0.04 1.21 1.29 2jpcA11 ILE 24 HG23 0.04 0.04 -0.17 -0.04 0.93 0.80 2jpcA11 ILE 24 HD13 0.04 -0.02 -0.09 -0.04 0.88 0.76 2jpcA11 ILE 24 HG12 0.06 -0.08 -0.07 -0.04 1.49 1.37 2jpcA11 ASP 25 H 0.04 0.60 -0.23 -0.55 8.40 8.27 2jpcA11 ASP 25 HA 0.05 -0.10 0.37 -0.75 4.63 4.20 2jpcA11 ASP 25 HB3 0.02 0.16 0.18 -0.04 2.70 3.02 2jpcA11 ASP 25 HB2 0.02 -0.03 0.13 -0.04 2.71 2.79 2jpcA11 GLU 26 H 0.07 0.31 -0.33 -0.55 8.60 8.10 2jpcA11 GLU 26 HA -0.02 0.03 0.38 -0.75 4.29 3.93 2jpcA11 GLU 26 HB3 0.18 0.03 -0.05 -0.04 1.99 2.11 2jpcA11 GLU 26 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.30 2jpcA11 GLU 26 HB2 0.10 0.09 0.12 -0.04 2.09 2.36 2jpcA11 GLU 26 HG2 0.02 -0.03 0.01 -0.04 2.34 2.30 2jpcA11 GLY 27 H 0.28 0.50 -0.31 -0.55 8.43 8.36 2jpcA11 GLY 27 HA2 0.23 -0.06 0.25 -0.51 4.01 3.93 2jpcA11 GLY 27 HA3 0.38 0.11 0.63 -0.51 4.01 4.61 2jpcA11 TYR 28 H 0.17 0.18 -0.02 -0.55 8.29 8.07 2jpcA11 TYR 28 HA 0.02 0.05 0.46 -0.75 4.56 4.34 2jpcA11 TYR 28 HB3 0.03 -0.18 -0.02 -0.04 2.98 2.77 2jpcA11 TYR 28 HD2 0.03 -0.16 -0.34 -0.04 7.15 6.64 2jpcA11 TYR 28 HE2 0.01 0.02 -0.08 -0.04 6.85 6.76 2jpcA11 TYR 28 HB2 0.04 0.24 -0.42 -0.04 3.06 2.88 2jpcA11 THR 29 H 0.01 0.22 0.02 -0.55 8.28 7.98 2jpcA11 THR 29 HA 0.04 0.10 0.35 -0.75 4.39 4.13 2jpcA11 THR 29 HB 0.02 -0.20 0.17 -0.04 4.32 4.27 2jpcA11 THR 29 HG23 0.02 0.01 0.03 -0.04 1.22 1.24 2jpcA11 ASN 30 H 0.08 -0.09 0.06 -0.55 8.53 8.03 2jpcA11 ASN 30 HA 0.08 0.32 0.84 -0.75 4.76 5.24 2jpcA11 ASN 30 HB3 0.05 -0.01 -0.02 -0.04 2.79 2.76 2jpcA11 ASN 30 HD21 0.03 -0.08 0.10 -0.04 7.03 7.05 2jpcA11 ASN 30 HD22 0.02 0.00 0.04 -0.04 7.74 7.76 2jpcA11 ASN 30 HB2 0.04 -0.03 0.04 -0.04 2.88 2.89 2jpcA11 HIS 31 H 0.14 0.18 0.16 -0.55 8.41 8.35 2jpcA11 HIS 31 HA 0.01 0.07 0.37 -0.75 4.63 4.33 2jpcA11 HIS 31 HB3 -0.00 0.04 0.05 -0.04 3.20 3.24 2jpcA11 HIS 31 HD2 0.01 -0.10 0.13 -0.04 6.97 6.97 2jpcA11 HIS 31 HE1 -0.00 0.06 0.00 -0.04 7.75 7.76 2jpcA11 HIS 31 HB2 -0.00 0.03 0.16 -0.04 3.26 3.41 2jpcA11 GLY 32 H 0.11 -0.07 -0.61 -0.55 8.43 7.31 2jpcA11 GLY 32 HA2 0.04 0.17 0.42 -0.51 4.01 4.13 2jpcA11 GLY 32 HA3 0.18 0.12 0.16 -0.51 4.01 3.96 2jpcA11 ILE 33 H 0.21 0.17 -0.21 -0.55 8.25 7.87 2jpcA11 ILE 33 HA 0.02 0.07 0.33 -0.75 4.18 3.84 2jpcA11 ILE 33 HB 0.07 0.04 0.05 -0.04 1.89 2.01 2jpcA11 ILE 33 HG13 0.14 -0.00 -0.06 -0.04 1.21 1.24 2jpcA11 ILE 33 HG23 0.02 -0.00 0.01 -0.04 0.93 0.92 2jpcA11 ILE 33 HD13 0.06 -0.00 0.02 -0.04 0.88 0.92 2jpcA11 ILE 33 HG12 0.12 -0.03 -0.02 -0.04 1.49 1.52 2jpcA11 SER 34 H 0.10 0.26 -0.82 -0.55 8.46 7.45 2jpcA11 SER 34 HA 0.01 0.26 0.25 -0.75 4.49 4.25 2jpcA11 SER 34 HB3 0.11 0.03 0.02 -0.04 3.93 4.04 2jpcA11 SER 34 HB2 0.02 -0.39 0.08 -0.04 3.95 3.61 2jpcA11 GLU 35 H 0.06 0.29 -0.06 -0.55 8.60 8.34 2jpcA11 GLU 35 HA 0.04 0.07 0.56 -0.75 4.29 4.21 2jpcA11 GLU 35 HB3 0.01 0.02 0.09 -0.04 1.99 2.06 2jpcA11 GLU 35 HG3 0.01 -0.02 0.09 -0.04 2.34 2.37 2jpcA11 GLU 35 HB2 -0.07 -0.04 0.10 -0.04 2.09 2.04 2jpcA11 GLU 35 HG2 0.03 0.05 0.04 -0.04 2.34 2.42 2jpcA11 LYS 36 H 0.08 0.33 -0.28 -0.55 8.42 7.99 2jpcA11 LYS 36 HA 0.05 0.15 0.67 -0.75 4.32 4.43 2jpcA11 LYS 36 HB3 -0.20 -0.07 -0.02 -0.04 1.79 1.47 2jpcA11 LYS 36 HG3 -0.15 -0.02 -0.06 -0.04 1.46 1.18 2jpcA11 LYS 36 HD3 -0.28 0.01 -0.13 -0.04 1.68 1.24 2jpcA11 LYS 36 HE3 -0.10 0.02 -0.04 -0.04 2.99 2.83 2jpcA11 LYS 36 HB2 0.07 0.03 -0.13 -0.04 1.87 1.80 2jpcA11 LYS 36 HG2 -0.06 0.05 0.01 -0.04 1.46 1.42 2jpcA11 LYS 36 HD2 -0.92 -0.05 -0.06 -0.04 1.69 0.62 2jpcA11 LYS 36 HE2 -0.17 0.01 -0.04 -0.04 2.99 2.74 2jpcA11 LEU 37 H 0.01 0.39 0.02 -0.55 8.37 8.24 2jpcA11 LEU 37 HA 0.02 0.11 0.61 -0.75 4.35 4.33 2jpcA11 LEU 37 HB3 0.04 -0.06 0.04 -0.04 1.64 1.62 2jpcA11 LEU 37 HG -0.04 -0.03 0.13 -0.04 1.64 1.66 2jpcA11 LEU 37 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.83 2jpcA11 LEU 37 HD23 -0.08 0.00 -0.16 -0.04 0.89 0.61 2jpcA11 LEU 37 HB2 0.05 0.08 0.13 -0.04 1.64 1.86 2jpcA11 HIS 38 H 0.07 0.14 0.01 -0.55 8.41 8.08 2jpcA11 HIS 38 HA 0.02 0.06 0.29 -0.75 4.63 4.24 2jpcA11 HIS 38 HB3 0.02 -0.07 -0.35 -0.04 3.20 2.76 2jpcA11 HIS 38 HD2 0.02 -0.07 -0.15 -0.04 6.97 6.72 2jpcA11 HIS 38 HE1 0.01 -0.05 0.02 -0.04 7.75 7.69 2jpcA11 HIS 38 HB2 0.01 0.13 0.39 -0.04 3.26 3.76 2jpcA11 ILE 39 H -0.05 0.15 0.13 -0.55 8.25 7.92 2jpcA11 ILE 39 HA -0.09 -0.16 0.40 -0.75 4.18 3.58 2jpcA11 ILE 39 HB -0.18 0.04 0.19 -0.04 1.89 1.91 2jpcA11 ILE 39 HG13 0.02 0.05 0.03 -0.04 1.21 1.27 2jpcA11 ILE 39 HG23 -0.05 -0.03 -0.00 -0.04 0.93 0.81 2jpcA11 ILE 39 HD13 0.12 0.02 0.07 -0.04 0.88 1.05 2jpcA11 ILE 39 HG12 0.03 -0.01 0.04 -0.04 1.49 1.51 2jpcA11 SER 40 H -0.09 -0.03 0.25 -0.55 8.46 8.05 2jpcA11 SER 40 HA -0.11 0.06 0.46 -0.75 4.49 4.15 2jpcA11 SER 40 HB3 -0.04 -0.13 0.18 -0.04 3.93 3.90 2jpcA11 SER 40 HB2 -0.19 0.30 -0.42 -0.04 3.95 3.60 2jpcA11 ILE 41 H -0.03 0.20 0.15 -0.55 8.25 8.02 2jpcA11 ILE 41 HA 0.01 0.10 0.35 -0.75 4.18 3.89 2jpcA11 ILE 41 HB -0.02 0.04 0.09 -0.04 1.89 1.96 2jpcA11 ILE 41 HG13 0.03 0.01 0.07 -0.04 1.21 1.27 2jpcA11 ILE 41 HG23 -0.01 0.01 -0.10 -0.04 0.93 0.80 2jpcA11 ILE 41 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 2jpcA11 ILE 41 HG12 0.06 0.06 -0.11 -0.04 1.49 1.46 2jpcA11 LYS 42 H -0.04 0.08 -0.36 -0.55 8.42 7.55 2jpcA11 LYS 42 HA -0.03 0.10 0.46 -0.75 4.32 4.10 2jpcA11 LYS 42 HB3 -0.03 0.04 0.05 -0.04 1.79 1.81 2jpcA11 LYS 42 HG3 -0.04 0.11 -0.03 -0.04 1.46 1.46 2jpcA11 LYS 42 HD3 -0.04 -0.06 -0.01 -0.04 1.68 1.53 2jpcA11 LYS 42 HE3 -0.02 0.04 -0.01 -0.04 2.99 2.95 2jpcA11 LYS 42 HB2 -0.04 0.08 -0.01 -0.04 1.87 1.86 2jpcA11 LYS 42 HG2 -0.04 -0.24 0.00 -0.04 1.46 1.14 2jpcA11 LYS 42 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.61 2jpcA11 LYS 42 HE2 -0.03 0.05 -0.01 -0.04 2.99 2.97 2jpcA11 THR 43 H -0.05 0.13 -0.18 -0.55 8.28 7.63 2jpcA11 THR 43 HA -0.14 0.05 0.39 -0.75 4.39 3.94 2jpcA11 THR 43 HB -0.05 -0.04 0.19 -0.04 4.32 4.38 2jpcA11 THR 43 HG23 0.02 0.01 -0.14 -0.04 1.22 1.07 2jpcA11 VAL 44 H -0.01 0.40 -0.29 -0.55 8.24 7.79 2jpcA11 VAL 44 HA 0.10 0.03 0.39 -0.75 4.13 3.90 2jpcA11 VAL 44 HB 0.02 0.19 0.18 -0.04 2.12 2.47 2jpcA11 VAL 44 HG13 0.04 -0.00 -0.07 -0.04 0.97 0.89 2jpcA11 VAL 44 HG23 0.07 0.01 -0.02 -0.04 0.95 0.97 2jpcA11 GLU 45 H -0.02 0.40 -0.12 -0.55 8.60 8.32 2jpcA11 GLU 45 HA -0.00 -0.03 0.38 -0.75 4.29 3.88 2jpcA11 GLU 45 HB3 -0.03 0.07 0.03 -0.04 1.99 2.02 2jpcA11 GLU 45 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.34 2jpcA11 GLU 45 HB2 -0.02 0.05 0.23 -0.04 2.09 2.31 2jpcA11 GLU 45 HG2 -0.01 -0.06 0.11 -0.04 2.34 2.34 2jpcA11 THR 46 H -0.08 0.35 -0.45 -0.55 8.28 7.55 2jpcA11 THR 46 HA -0.04 0.05 0.55 -0.75 4.39 4.20 2jpcA11 THR 46 HB -0.21 0.18 0.17 -0.04 4.32 4.42 2jpcA11 THR 46 HG23 -0.09 -0.01 -0.04 -0.04 1.22 1.03 2jpcA11 HIS 47 H -0.06 0.44 0.01 -0.55 8.41 8.26 2jpcA11 HIS 47 HA -0.00 0.03 0.52 -0.75 4.63 4.42 2jpcA11 HIS 47 HB3 -0.00 -0.09 -0.01 -0.04 3.20 3.05 2jpcA11 HIS 47 HD2 0.00 -0.01 -0.15 -0.04 6.97 6.76 2jpcA11 HIS 47 HE1 0.00 0.02 -0.02 -0.04 7.75 7.71 2jpcA11 HIS 47 HB2 -0.00 0.05 0.19 -0.04 3.26 3.46 2jpcA11 ARG 48 H 0.06 0.87 -0.07 -0.55 8.46 8.77 2jpcA11 ARG 48 HA 0.04 0.01 0.37 -0.75 4.34 4.00 2jpcA11 ARG 48 HB3 0.00 -0.09 -0.01 -0.04 1.80 1.66 2jpcA11 ARG 48 HG3 0.04 0.18 -0.17 -0.04 1.67 1.67 2jpcA11 ARG 48 HD3 0.00 -0.03 0.01 -0.04 3.22 3.16 2jpcA11 ARG 48 HB2 0.01 0.20 0.18 -0.04 1.90 2.24 2jpcA11 ARG 48 HG2 0.03 -0.05 -0.01 -0.04 1.67 1.60 2jpcA11 ARG 48 HD2 0.01 -0.03 -0.10 -0.04 3.22 3.06 2jpcA11 MET 49 H 0.01 0.47 -0.06 -0.55 8.47 8.34 2jpcA11 MET 49 HA -0.00 0.06 0.36 -0.75 4.52 4.18 2jpcA11 MET 49 HB3 -0.01 0.01 0.15 -0.04 2.03 2.14 2jpcA11 MET 49 HG3 0.01 0.03 0.07 -0.04 2.56 2.64 2jpcA11 MET 49 HE3 -0.01 -0.02 0.00 -0.04 2.10 2.02 2jpcA11 MET 49 HB2 0.00 0.00 0.04 -0.04 2.15 2.15 2jpcA11 MET 49 HG2 -0.00 0.06 0.24 -0.04 2.63 2.89 2jpcA11 ASN 50 H 0.04 0.32 -0.49 -0.55 8.53 7.86 2jpcA11 ASN 50 HA 0.03 0.07 0.45 -0.75 4.76 4.55 2jpcA11 ASN 50 HB3 0.05 -0.07 -0.00 -0.04 2.79 2.73 2jpcA11 ASN 50 HD21 0.09 0.24 0.04 -0.04 7.03 7.36 2jpcA11 ASN 50 HD22 0.05 -0.05 0.01 -0.04 7.74 7.70 2jpcA11 ASN 50 HB2 0.10 0.11 0.22 -0.04 2.88 3.26 2jpcA11 MET 51 H 0.03 0.52 -0.16 -0.55 8.47 8.32 2jpcA11 MET 51 HA 0.01 -0.01 0.49 -0.75 4.52 4.26 2jpcA11 MET 51 HB3 0.01 -0.03 -0.04 -0.04 2.03 1.93 2jpcA11 MET 51 HG3 -0.00 -0.05 0.08 -0.04 2.56 2.55 2jpcA11 MET 51 HE3 0.02 -0.02 -0.04 -0.04 2.10 2.01 2jpcA11 MET 51 HB2 0.02 0.14 0.26 -0.04 2.15 2.53 2jpcA11 MET 51 HG2 0.00 -0.02 0.06 -0.04 2.63 2.64 2jpcA11 MET 52 H 0.01 0.35 -0.49 -0.55 8.47 7.79 2jpcA11 MET 52 HA 0.01 -0.04 0.56 -0.75 4.52 4.30 2jpcA11 MET 52 HB3 -0.00 0.35 0.10 -0.04 2.03 2.44 2jpcA11 MET 52 HG3 -0.04 -0.08 -0.08 -0.04 2.56 2.31 2jpcA11 MET 52 HE3 0.00 0.04 -0.50 -0.04 2.10 1.60 2jpcA11 MET 52 HB2 -0.00 0.08 0.08 -0.04 2.15 2.27 2jpcA11 MET 52 HG2 -0.01 0.16 -0.18 -0.04 2.63 2.56 2jpcA11 ARG 53 H 0.01 0.21 -0.24 -0.55 8.46 7.89 2jpcA11 ARG 53 HA 0.01 0.18 0.73 -0.75 4.34 4.51 2jpcA11 ARG 53 HB3 0.01 -0.01 -0.00 -0.04 1.80 1.76 2jpcA11 ARG 53 HG3 0.01 0.03 0.09 -0.04 1.67 1.76 2jpcA11 ARG 53 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 2jpcA11 ARG 53 HB2 0.01 0.08 0.20 -0.04 1.90 2.16 2jpcA11 ARG 53 HG2 0.01 -0.03 0.03 -0.04 1.67 1.64 2jpcA11 ARG 53 HD2 0.01 0.04 -0.02 -0.04 3.22 3.20 2jpcA11 LYS 54 H 0.01 0.38 -0.00 -0.55 8.42 8.25 2jpcA11 LYS 54 HA 0.01 0.14 0.64 -0.75 4.32 4.35 2jpcA11 LYS 54 HB3 0.00 -0.00 -0.00 -0.04 1.79 1.75 2jpcA11 LYS 54 HG3 0.01 -0.07 0.01 -0.04 1.46 1.37 2jpcA11 LYS 54 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 2jpcA11 LYS 54 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 2jpcA11 LYS 54 HB2 0.01 0.00 0.18 -0.04 1.87 2.02 2jpcA11 LYS 54 HG2 0.01 -0.00 0.01 -0.04 1.46 1.44 2jpcA11 LYS 54 HD2 0.00 0.06 0.05 -0.04 1.69 1.76 2jpcA11 LYS 54 HE2 -0.00 -0.04 -0.00 -0.04 2.99 2.90 2jpcA11 LEU 55 H 0.01 0.29 -0.05 -0.55 8.37 8.07 2jpcA11 LEU 55 HA 0.01 0.11 0.45 -0.75 4.35 4.17 2jpcA11 LEU 55 HB3 0.01 -0.02 0.08 -0.04 1.64 1.67 2jpcA11 LEU 55 HG 0.00 -0.06 -0.04 -0.04 1.64 1.50 2jpcA11 LEU 55 HD13 0.00 -0.05 0.12 -0.04 0.93 0.97 2jpcA11 LEU 55 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 2jpcA11 LEU 55 HB2 0.01 0.17 0.10 -0.04 1.64 1.88 2jpcA11 GLN 56 H 0.01 -0.09 -1.22 -0.55 8.47 6.63 2jpcA11 GLN 56 HA 0.02 0.28 0.23 -0.75 4.36 4.14 2jpcA11 GLN 56 HB3 0.02 -0.08 0.14 -0.04 2.02 2.05 2jpcA11 GLN 56 HG3 0.01 0.14 -0.33 -0.04 2.39 2.17 2jpcA11 GLN 56 HE21 0.01 0.10 0.03 -0.04 6.97 7.07 2jpcA11 GLN 56 HE22 0.01 -0.10 -0.00 -0.04 7.69 7.56 2jpcA11 GLN 56 HB2 0.01 0.08 -0.18 -0.04 2.15 2.02 2jpcA11 GLN 56 HG2 0.01 -0.03 -0.00 -0.04 2.40 2.34 2jpcA11 VAL 57 H 0.02 0.00 -0.21 -0.55 8.24 7.51 2jpcA11 VAL 57 HA 0.05 0.21 0.80 -0.75 4.13 4.43 2jpcA11 VAL 57 HB 0.03 -0.03 -0.20 -0.04 2.12 1.88 2jpcA11 VAL 57 HG13 0.05 -0.02 -0.17 -0.04 0.97 0.79 2jpcA11 VAL 57 HG23 0.02 0.01 -0.24 -0.04 0.95 0.70 2jpcA11 HIS 58 H 0.13 0.07 0.06 -0.55 8.41 8.13 2jpcA11 HIS 58 HA 0.01 0.17 0.44 -0.75 4.63 4.49 2jpcA11 HIS 58 HB3 0.01 -0.17 0.21 -0.04 3.20 3.21 2jpcA11 HIS 58 HD2 0.01 0.07 -0.02 -0.04 6.97 6.98 2jpcA11 HIS 58 HE1 0.01 -0.00 -0.03 -0.04 7.75 7.69 2jpcA11 HIS 58 HB2 0.01 0.10 0.11 -0.04 3.26 3.44 2jpcA11 LYS 59 H -0.02 -0.02 0.08 -0.55 8.42 7.91 2jpcA11 LYS 59 HA -0.16 0.37 0.82 -0.75 4.32 4.60 2jpcA11 LYS 59 HB3 -0.13 -0.20 0.08 -0.04 1.79 1.49 2jpcA11 LYS 59 HG3 -0.16 0.14 0.11 -0.04 1.46 1.52 2jpcA11 LYS 59 HD3 -0.11 -0.00 0.01 -0.04 1.68 1.53 2jpcA11 LYS 59 HE3 -0.09 -0.03 0.01 -0.04 2.99 2.85 2jpcA11 LYS 59 HB2 -0.65 0.08 -0.04 -0.04 1.87 1.22 2jpcA11 LYS 59 HG2 -0.10 -0.09 0.10 -0.04 1.46 1.33 2jpcA11 LYS 59 HD2 -0.40 0.02 -0.05 -0.04 1.69 1.21 2jpcA11 LYS 59 HE2 -0.08 0.02 -0.00 -0.04 2.99 2.89 2jpcA11 VAL 60 H -0.05 0.22 0.11 -0.55 8.24 7.97 2jpcA11 VAL 60 HA 0.01 0.17 0.37 -0.75 4.13 3.92 2jpcA11 VAL 60 HB 0.00 -0.02 0.11 -0.04 2.12 2.18 2jpcA11 VAL 60 HG13 0.03 0.02 -0.08 -0.04 0.97 0.90 2jpcA11 VAL 60 HG23 0.01 0.03 0.01 -0.04 0.95 0.96 2jpcA11 THR 61 H -0.00 0.10 -0.16 -0.55 8.28 7.67 2jpcA11 THR 61 HA 0.03 0.11 0.38 -0.75 4.39 4.16 2jpcA11 THR 61 HB 0.03 0.07 0.06 -0.04 4.32 4.43 2jpcA11 THR 61 HG23 0.06 -0.02 -0.04 -0.04 1.22 1.18 2jpcA11 GLU 62 H 0.05 0.06 -0.30 -0.55 8.60 7.87 2jpcA11 GLU 62 HA 0.05 0.06 0.34 -0.75 4.29 4.00 2jpcA11 GLU 62 HB3 0.07 0.10 -0.00 -0.04 1.99 2.11 2jpcA11 GLU 62 HG3 0.14 -0.00 0.04 -0.04 2.34 2.48 2jpcA11 GLU 62 HB2 0.12 -0.21 0.12 -0.04 2.09 2.07 2jpcA11 GLU 62 HG2 0.08 -0.01 -0.00 -0.04 2.34 2.36 2jpcA11 LEU 63 H 0.03 0.19 -0.83 -0.55 8.37 7.22 2jpcA11 LEU 63 HA 0.03 0.14 0.53 -0.75 4.35 4.29 2jpcA11 LEU 63 HB3 0.02 -0.01 -0.01 -0.04 1.64 1.60 2jpcA11 LEU 63 HG 0.02 0.03 -0.15 -0.04 1.64 1.49 2jpcA11 LEU 63 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 2jpcA11 LEU 63 HD23 0.01 -0.00 0.02 -0.04 0.89 0.88 2jpcA11 LEU 63 HB2 0.02 -0.00 0.20 -0.04 1.64 1.81 2jpcA11 LEU 64 H 0.04 0.49 0.04 -0.55 8.37 8.38 2jpcA11 LEU 64 HA 0.04 0.08 0.36 -0.75 4.35 4.08 2jpcA11 LEU 64 HB3 0.08 -0.01 0.07 -0.04 1.64 1.73 2jpcA11 LEU 64 HG 0.07 0.09 -0.38 -0.04 1.64 1.37 2jpcA11 LEU 64 HD13 0.05 -0.06 -0.09 -0.04 0.93 0.79 2jpcA11 LEU 64 HD23 0.10 -0.04 -0.05 -0.04 0.89 0.86 2jpcA11 LEU 64 HB2 0.06 0.04 0.18 -0.04 1.64 1.87 2jpcA11 ASN 65 H 0.04 0.32 -0.43 -0.55 8.53 7.91 2jpcA11 ASN 65 HA 0.03 -0.01 0.53 -0.75 4.76 4.55 2jpcA11 ASN 65 HB3 0.03 -0.33 0.10 -0.04 2.79 2.54 2jpcA11 ASN 65 HD21 0.05 0.07 0.00 -0.04 7.03 7.11 2jpcA11 ASN 65 HD22 0.05 -0.04 -0.07 -0.04 7.74 7.64 2jpcA11 ASN 65 HB2 0.03 0.28 -0.08 -0.04 2.88 3.07 2jpcA11 CYS 66 H 0.03 0.14 -0.61 -0.55 8.50 7.51 2jpcA11 CYS 66 HA 0.02 0.17 0.41 -0.75 4.58 4.42 2jpcA11 CYS 66 HB3 0.01 -0.01 0.01 -0.04 2.97 2.94 2jpcA11 CYS 66 HB2 0.02 -0.01 0.34 -0.04 2.97 3.28 2jpcA11 ALA 67 H 0.02 0.58 0.09 -0.55 8.40 8.54 2jpcA11 ALA 67 HA 0.00 0.04 0.33 -0.75 4.34 3.96 2jpcA11 ALA 67 HB3 0.01 -0.01 0.07 -0.04 1.41 1.43 2jpcA11 ARG 68 H 0.01 0.28 -0.33 -0.55 8.46 7.87 2jpcA11 ARG 68 HA -0.01 0.04 0.39 -0.75 4.34 4.01 2jpcA11 ARG 68 HB3 0.01 -0.24 0.14 -0.04 1.80 1.66 2jpcA11 ARG 68 HG3 -0.02 0.05 0.07 -0.04 1.67 1.73 2jpcA11 ARG 68 HD3 -0.01 -0.12 0.04 -0.04 3.22 3.08 2jpcA11 ARG 68 HB2 0.01 0.30 0.24 -0.04 1.90 2.41 2jpcA11 ARG 68 HG2 -0.01 -0.09 -0.02 -0.04 1.67 1.52 2jpcA11 ARG 68 HD2 0.00 0.06 0.08 -0.04 3.22 3.32 2jpcA11 ARG 69 H 0.01 0.39 -0.27 -0.55 8.46 8.04 2jpcA11 ARG 69 HA 0.00 0.14 0.36 -0.75 4.34 4.09 2jpcA11 ARG 69 HB3 0.00 -0.30 -0.04 -0.04 1.80 1.42 2jpcA11 ARG 69 HG3 0.00 0.04 -0.24 -0.04 1.67 1.43 2jpcA11 ARG 69 HD3 0.00 -0.06 0.01 -0.04 3.22 3.12 2jpcA11 ARG 69 HB2 0.00 0.29 0.14 -0.04 1.90 2.29 2jpcA11 ARG 69 HG2 0.00 -0.08 -0.09 -0.04 1.67 1.46 2jpcA11 ARG 69 HD2 -0.00 0.12 0.11 -0.04 3.22 3.40 2jpcA11 MET 70 H 0.01 -0.20 0.19 -0.55 8.47 7.93 2jpcA11 MET 70 HA 0.02 -0.02 0.25 -0.75 4.52 4.01 2jpcA11 MET 70 HB3 0.01 -0.06 0.20 -0.04 2.03 2.14 2jpcA11 MET 70 HG3 0.01 0.00 0.17 -0.04 2.56 2.70 2jpcA11 MET 70 HE3 0.01 0.00 0.02 -0.04 2.10 2.10 2jpcA11 MET 70 HB2 0.01 0.01 -0.43 -0.04 2.15 1.70 2jpcA11 MET 70 HG2 0.01 0.07 0.19 -0.04 2.63 2.86 2jpcA11 ARG 71 H 0.02 -0.01 0.23 -0.55 8.46 8.14 2jpcA11 ARG 71 HA 0.01 0.21 0.52 -0.75 4.34 4.33 2jpcA11 ARG 71 HB3 0.02 0.07 -0.06 -0.04 1.80 1.79 2jpcA11 ARG 71 HG3 0.01 -0.00 0.04 -0.04 1.67 1.67 2jpcA11 ARG 71 HD3 0.02 0.02 -0.02 -0.04 3.22 3.19 2jpcA11 ARG 71 HB2 0.02 -0.16 0.12 -0.04 1.90 1.84 2jpcA11 ARG 71 HG2 0.01 0.05 -0.02 -0.04 1.67 1.67 2jpcA11 ARG 71 HD2 0.01 0.00 -0.01 -0.04 3.22 3.19 2jpcA11 LEU 72 H 0.03 -0.09 0.02 -0.55 8.37 7.78 2jpcA11 LEU 72 HA 0.03 -0.07 0.24 -0.75 4.35 3.80 2jpcA11 LEU 72 HB3 0.02 -0.05 0.08 -0.04 1.64 1.65 2jpcA11 LEU 72 HG 0.02 -0.18 -0.66 -0.04 1.64 0.78 2jpcA11 LEU 72 HD13 0.01 0.06 -0.11 -0.04 0.93 0.85 2jpcA11 LEU 72 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.78 2jpcA11 LEU 72 HB2 0.02 0.28 0.39 -0.04 1.64 2.28 2jpcA11 ILE 73 H 0.04 -0.20 0.07 -0.55 8.25 7.61 2jpcA11 ILE 73 HA 0.03 0.29 0.82 -0.75 4.18 4.56 2jpcA11 ILE 73 HB 0.04 0.06 -0.12 -0.04 1.89 1.83 2jpcA11 ILE 73 HG13 0.04 -0.23 -0.00 -0.04 1.21 0.98 2jpcA11 ILE 73 HG23 0.03 0.07 -0.20 -0.04 0.93 0.79 2jpcA11 ILE 73 HD13 0.10 0.03 -0.15 -0.04 0.88 0.82 2jpcA11 ILE 73 HG12 0.05 0.10 -0.09 -0.04 1.49 1.50 2jpcA11 GLU 74 H 0.06 -0.09 0.10 -0.55 8.60 8.12 2jpcA11 GLU 74 HA 0.07 0.01 0.34 -0.75 4.29 3.96 2jpcA11 GLU 74 HB3 0.03 0.28 0.44 -0.04 1.99 2.69 2jpcA11 GLU 74 HG3 0.04 -0.10 0.04 -0.04 2.34 2.28 2jpcA11 GLU 74 HB2 0.04 -0.09 -0.27 -0.04 2.09 1.73 2jpcA11 GLU 74 HG2 0.05 0.02 -0.02 -0.04 2.34 2.34 2jpcA11 TYR 75 H 0.19 0.08 0.00 -0.55 8.29 8.00 2jpcA11 TYR 75 HA 0.01 0.09 0.11 -0.75 4.56 4.01 2jpcA11 TYR 75 HB3 0.01 0.08 0.11 -0.04 2.98 3.14 2jpcA11 TYR 75 HD2 0.01 -0.02 0.08 -0.04 7.15 7.18 2jpcA11 TYR 75 HE2 -0.01 -0.03 0.06 -0.04 6.85 6.83 2jpcA11 TYR 75 HB2 0.01 -0.02 0.08 -0.04 3.06 3.08