============================================================================= 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 -7.550 -3.586 -4.262 -99.200 -91.000 HIS 17 0.900 -10.696 -10.265 3.801 -99.200 -91.000 HIS 24 0.900 -2.321 -15.610 -4.574 -99.200 -91.000 HIS 33 0.900 4.067 -3.792 0.747 -99.200 -91.000 HIS 44 0.900 0.840 8.993 8.834 -99.200 -91.000 TYR 61 0.840 -9.464 3.217 -2.304 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpcA19 LEU 15 HA -0.00 0.07 0.22 -0.75 4.35 3.88 2jpcA19 LEU 15 HB3 -0.00 0.05 -0.00 -0.04 1.64 1.64 2jpcA19 LEU 15 HG -0.00 0.04 0.03 -0.04 1.64 1.66 2jpcA19 LEU 15 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 2jpcA19 LEU 15 HD23 0.00 0.00 0.04 -0.04 0.89 0.89 2jpcA19 LEU 15 HB2 0.01 -0.05 0.13 -0.04 1.64 1.68 2jpcA19 ARG 16 H 0.01 0.19 0.13 -0.55 8.46 8.24 2jpcA19 ARG 16 HA -0.03 0.16 0.52 -0.75 4.34 4.24 2jpcA19 ARG 16 HB3 0.03 0.02 -0.03 -0.04 1.80 1.77 2jpcA19 ARG 16 HG3 -0.02 0.03 0.05 -0.04 1.67 1.69 2jpcA19 ARG 16 HD3 0.00 0.03 0.02 -0.04 3.22 3.23 2jpcA19 ARG 16 HB2 0.03 0.00 0.17 -0.04 1.90 2.05 2jpcA19 ARG 16 HG2 -0.00 0.02 0.02 -0.04 1.67 1.67 2jpcA19 ARG 16 HD2 0.00 -0.04 0.06 -0.04 3.22 3.21 2jpcA19 GLU 17 H 0.07 0.16 0.01 -0.55 8.60 8.29 2jpcA19 GLU 17 HA 0.31 0.15 0.59 -0.75 4.29 4.59 2jpcA19 GLU 17 HB3 0.12 0.01 0.01 -0.04 1.99 2.10 2jpcA19 GLU 17 HG3 0.27 -0.04 -0.07 -0.04 2.34 2.45 2jpcA19 GLU 17 HB2 0.08 0.08 -0.01 -0.04 2.09 2.20 2jpcA19 GLU 17 HG2 0.06 0.03 -0.07 -0.04 2.34 2.32 2jpcA19 ARG 18 H 0.04 0.19 -0.28 -0.55 8.46 7.86 2jpcA19 ARG 18 HA 0.03 0.07 0.37 -0.75 4.34 4.05 2jpcA19 ARG 18 HB3 0.01 0.04 -0.07 -0.04 1.80 1.73 2jpcA19 ARG 18 HG3 0.02 -0.02 0.01 -0.04 1.67 1.64 2jpcA19 ARG 18 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 2jpcA19 ARG 18 HB2 0.01 0.17 0.06 -0.04 1.90 2.10 2jpcA19 ARG 18 HG2 0.02 -0.02 0.02 -0.04 1.67 1.64 2jpcA19 ARG 18 HD2 0.01 0.06 0.01 -0.04 3.22 3.26 2jpcA19 GLN 19 H -0.01 0.42 -0.35 -0.55 8.47 7.99 2jpcA19 GLN 19 HA -0.02 0.08 0.40 -0.75 4.36 4.07 2jpcA19 GLN 19 HB3 -0.03 0.23 0.16 -0.04 2.02 2.33 2jpcA19 GLN 19 HG3 -0.09 -0.02 -0.32 -0.04 2.39 1.92 2jpcA19 GLN 19 HE21 -0.12 -0.01 0.02 -0.04 6.97 6.82 2jpcA19 GLN 19 HE22 -0.08 -0.02 -0.00 -0.04 7.69 7.55 2jpcA19 GLN 19 HB2 -0.05 -0.01 0.05 -0.04 2.15 2.10 2jpcA19 GLN 19 HG2 -0.08 0.14 0.12 -0.04 2.40 2.54 2jpcA19 VAL 20 H -0.08 0.29 -0.27 -0.55 8.24 7.64 2jpcA19 VAL 20 HA -0.09 0.08 0.47 -0.75 4.13 3.84 2jpcA19 VAL 20 HB -0.56 0.02 0.15 -0.04 2.12 1.69 2jpcA19 VAL 20 HG13 -0.24 -0.02 -0.01 -0.04 0.97 0.66 2jpcA19 VAL 20 HG23 -0.33 0.03 0.05 -0.04 0.95 0.66 2jpcA19 LEU 21 H 0.08 0.68 -0.26 -0.55 8.37 8.32 2jpcA19 LEU 21 HA 0.10 -0.02 0.40 -0.75 4.35 4.07 2jpcA19 LEU 21 HB3 0.05 -0.00 0.22 -0.04 1.64 1.87 2jpcA19 LEU 21 HG 0.02 0.04 -0.20 -0.04 1.64 1.46 2jpcA19 LEU 21 HD13 0.02 -0.03 -0.09 -0.04 0.93 0.79 2jpcA19 LEU 21 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.79 2jpcA19 LEU 21 HB2 0.10 -0.01 0.08 -0.04 1.64 1.77 2jpcA19 LYS 22 H 0.02 0.73 -0.00 -0.55 8.42 8.62 2jpcA19 LYS 22 HA 0.00 0.00 0.32 -0.75 4.32 3.89 2jpcA19 LYS 22 HB3 0.00 0.05 0.04 -0.04 1.79 1.84 2jpcA19 LYS 22 HG3 0.00 -0.01 0.07 -0.04 1.46 1.48 2jpcA19 LYS 22 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.62 2jpcA19 LYS 22 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 2jpcA19 LYS 22 HB2 0.00 0.16 0.18 -0.04 1.87 2.17 2jpcA19 LYS 22 HG2 0.00 -0.02 0.02 -0.04 1.46 1.42 2jpcA19 LYS 22 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.64 2jpcA19 LYS 22 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2jpcA19 LEU 23 H 0.02 0.25 -0.74 -0.55 8.37 7.35 2jpcA19 LEU 23 HA 0.14 0.03 0.51 -0.75 4.35 4.27 2jpcA19 LEU 23 HB3 0.01 0.06 0.17 -0.04 1.64 1.84 2jpcA19 LEU 23 HG -0.12 -0.03 -0.09 -0.04 1.64 1.35 2jpcA19 LEU 23 HD13 -0.19 -0.02 -0.12 -0.04 0.93 0.55 2jpcA19 LEU 23 HD23 -0.06 -0.00 -0.23 -0.04 0.89 0.56 2jpcA19 LEU 23 HB2 -0.02 0.06 0.06 -0.04 1.64 1.70 2jpcA19 ILE 24 H 0.08 1.05 0.24 -0.55 8.25 9.07 2jpcA19 ILE 24 HA 0.15 0.23 0.42 -0.75 4.18 4.23 2jpcA19 ILE 24 HB 0.12 0.16 0.17 -0.04 1.89 2.30 2jpcA19 ILE 24 HG13 0.12 0.09 0.09 -0.04 1.21 1.47 2jpcA19 ILE 24 HG23 0.05 0.01 -0.08 -0.04 0.93 0.86 2jpcA19 ILE 24 HD13 0.13 -0.04 0.03 -0.04 0.88 0.95 2jpcA19 ILE 24 HG12 0.06 -0.07 0.02 -0.04 1.49 1.46 2jpcA19 ASP 25 H -0.01 0.62 -0.70 -0.55 8.40 7.77 2jpcA19 ASP 25 HA -0.12 -0.10 0.36 -0.75 4.63 4.02 2jpcA19 ASP 25 HB3 -0.04 0.26 0.08 -0.04 2.70 2.95 2jpcA19 ASP 25 HB2 -0.04 -0.13 -0.03 -0.04 2.71 2.46 2jpcA19 GLU 26 H -0.10 0.41 0.03 -0.55 8.60 8.40 2jpcA19 GLU 26 HA -0.33 -0.03 0.33 -0.75 4.29 3.51 2jpcA19 GLU 26 HB3 -0.08 -0.06 -0.06 -0.04 1.99 1.75 2jpcA19 GLU 26 HG3 -0.07 -0.01 0.08 -0.04 2.34 2.30 2jpcA19 GLU 26 HB2 0.04 0.12 0.20 -0.04 2.09 2.41 2jpcA19 GLU 26 HG2 -0.04 -0.07 0.07 -0.04 2.34 2.26 2jpcA19 GLY 27 H -0.50 0.37 -1.03 -0.55 8.43 6.73 2jpcA19 GLY 27 HA2 -0.61 -0.00 0.17 -0.51 4.01 3.06 2jpcA19 GLY 27 HA3 -0.61 0.02 0.76 -0.51 4.01 3.67 2jpcA19 TYR 28 H -0.09 0.09 0.07 -0.55 8.29 7.81 2jpcA19 TYR 28 HA 0.08 -0.09 0.33 -0.75 4.56 4.12 2jpcA19 TYR 28 HB3 0.04 -0.37 -0.12 -0.04 2.98 2.48 2jpcA19 TYR 28 HD2 0.01 0.03 -0.33 -0.04 7.15 6.82 2jpcA19 TYR 28 HE2 -0.01 0.04 -0.10 -0.04 6.85 6.74 2jpcA19 TYR 28 HB2 0.02 0.27 0.31 -0.04 3.06 3.62 2jpcA19 THR 29 H 0.13 0.11 0.08 -0.55 8.28 8.05 2jpcA19 THR 29 HA 0.09 0.18 0.32 -0.75 4.39 4.22 2jpcA19 THR 29 HB 0.07 0.12 0.14 -0.04 4.32 4.61 2jpcA19 THR 29 HG23 0.10 -0.05 0.12 -0.04 1.22 1.35 2jpcA19 ASN 30 H 0.13 -0.17 -0.08 -0.55 8.53 7.86 2jpcA19 ASN 30 HA 0.09 0.31 0.68 -0.75 4.76 5.09 2jpcA19 ASN 30 HB3 0.07 -0.03 -0.03 -0.04 2.79 2.75 2jpcA19 ASN 30 HD21 0.04 0.01 -0.01 -0.04 7.03 7.03 2jpcA19 ASN 30 HD22 0.05 -0.09 -0.18 -0.04 7.74 7.48 2jpcA19 ASN 30 HB2 0.08 -0.05 -0.02 -0.04 2.88 2.84 2jpcA19 HIS 31 H 0.18 0.19 0.14 -0.55 8.41 8.38 2jpcA19 HIS 31 HA 0.03 0.09 0.40 -0.75 4.63 4.39 2jpcA19 HIS 31 HB3 0.05 0.01 0.08 -0.04 3.20 3.29 2jpcA19 HIS 31 HD2 0.02 0.00 0.04 -0.04 6.97 6.99 2jpcA19 HIS 31 HE1 0.02 0.06 0.01 -0.04 7.75 7.79 2jpcA19 HIS 31 HB2 0.03 0.05 0.14 -0.04 3.26 3.44 2jpcA19 GLY 32 H 0.17 -0.12 -0.63 -0.55 8.43 7.30 2jpcA19 GLY 32 HA2 0.12 0.20 0.53 -0.51 4.01 4.35 2jpcA19 GLY 32 HA3 0.25 0.06 0.21 -0.51 4.01 4.02 2jpcA19 ILE 33 H 0.10 0.18 -0.17 -0.55 8.25 7.80 2jpcA19 ILE 33 HA -0.10 0.09 0.36 -0.75 4.18 3.78 2jpcA19 ILE 33 HB 0.04 0.03 0.08 -0.04 1.89 1.99 2jpcA19 ILE 33 HG13 0.13 0.31 0.05 -0.04 1.21 1.66 2jpcA19 ILE 33 HG23 -0.04 0.01 0.03 -0.04 0.93 0.89 2jpcA19 ILE 33 HD13 0.07 -0.01 0.09 -0.04 0.88 0.98 2jpcA19 ILE 33 HG12 0.14 -0.05 0.00 -0.04 1.49 1.54 2jpcA19 SER 34 H -0.04 0.12 -0.93 -0.55 8.46 7.07 2jpcA19 SER 34 HA -0.03 0.38 0.27 -0.75 4.49 4.34 2jpcA19 SER 34 HB3 -0.09 0.09 0.00 -0.04 3.93 3.89 2jpcA19 SER 34 HB2 -0.08 -0.37 0.05 -0.04 3.95 3.51 2jpcA19 GLU 35 H -0.10 0.26 -0.10 -0.55 8.60 8.11 2jpcA19 GLU 35 HA -0.06 0.09 0.53 -0.75 4.29 4.09 2jpcA19 GLU 35 HB3 -0.01 0.03 0.04 -0.04 1.99 2.00 2jpcA19 GLU 35 HG3 -0.28 0.03 0.06 -0.04 2.34 2.11 2jpcA19 GLU 35 HB2 -0.02 0.02 0.17 -0.04 2.09 2.22 2jpcA19 GLU 35 HG2 -0.10 -0.02 -0.01 -0.04 2.34 2.17 2jpcA19 LYS 36 H -0.10 0.51 -0.17 -0.55 8.42 8.11 2jpcA19 LYS 36 HA -0.11 0.15 0.65 -0.75 4.32 4.26 2jpcA19 LYS 36 HB3 -0.37 -0.07 -0.08 -0.04 1.79 1.24 2jpcA19 LYS 36 HG3 -0.28 -0.02 -0.06 -0.04 1.46 1.06 2jpcA19 LYS 36 HD3 -0.68 0.02 -0.14 -0.04 1.68 0.84 2jpcA19 LYS 36 HE3 -0.09 0.03 -0.09 -0.04 2.99 2.81 2jpcA19 LYS 36 HB2 -0.37 0.02 -0.05 -0.04 1.87 1.43 2jpcA19 LYS 36 HG2 -0.25 0.04 -0.07 -0.04 1.46 1.14 2jpcA19 LYS 36 HD2 -2.19 -0.06 -0.18 -0.04 1.69 -0.79 2jpcA19 LYS 36 HE2 -0.16 -0.03 -0.10 -0.04 2.99 2.65 2jpcA19 LEU 37 H -0.10 0.07 -0.15 -0.55 8.37 7.64 2jpcA19 LEU 37 HA -0.14 0.09 0.57 -0.75 4.35 4.11 2jpcA19 LEU 37 HB3 -0.06 0.09 0.12 -0.04 1.64 1.75 2jpcA19 LEU 37 HG -0.12 -0.01 -0.01 -0.04 1.64 1.46 2jpcA19 LEU 37 HD13 -0.12 -0.00 -0.08 -0.04 0.93 0.69 2jpcA19 LEU 37 HD23 -0.12 -0.02 -0.02 -0.04 0.89 0.69 2jpcA19 LEU 37 HB2 -0.10 -0.13 0.20 -0.04 1.64 1.57 2jpcA19 HIS 38 H 0.02 0.18 -0.02 -0.55 8.41 8.05 2jpcA19 HIS 38 HA -0.06 0.04 0.27 -0.75 4.63 4.12 2jpcA19 HIS 38 HB3 -0.04 -0.06 -0.08 -0.04 3.20 2.97 2jpcA19 HIS 38 HD2 -0.03 -0.08 0.02 -0.04 6.97 6.83 2jpcA19 HIS 38 HE1 -0.04 -0.04 -0.02 -0.04 7.75 7.61 2jpcA19 HIS 38 HB2 -0.05 -0.03 -0.40 -0.04 3.26 2.74 2jpcA19 ILE 39 H -0.10 0.14 0.13 -0.55 8.25 7.86 2jpcA19 ILE 39 HA -0.07 -0.17 0.38 -0.75 4.18 3.56 2jpcA19 ILE 39 HB -0.09 0.04 0.18 -0.04 1.89 1.99 2jpcA19 ILE 39 HG13 -0.09 0.02 0.04 -0.04 1.21 1.15 2jpcA19 ILE 39 HG23 -0.05 -0.02 -0.06 -0.04 0.93 0.76 2jpcA19 ILE 39 HD13 -0.12 -0.02 -0.07 -0.04 0.88 0.63 2jpcA19 ILE 39 HG12 -0.12 0.10 0.08 -0.04 1.49 1.52 2jpcA19 SER 40 H -0.03 -0.03 0.22 -0.55 8.46 8.08 2jpcA19 SER 40 HA -0.01 0.02 0.43 -0.75 4.49 4.18 2jpcA19 SER 40 HB3 -0.00 -0.08 0.18 -0.04 3.93 3.98 2jpcA19 SER 40 HB2 0.01 0.29 -0.49 -0.04 3.95 3.72 2jpcA19 ILE 41 H -0.01 0.20 0.16 -0.55 8.25 8.05 2jpcA19 ILE 41 HA 0.02 0.16 0.42 -0.75 4.18 4.02 2jpcA19 ILE 41 HB 0.01 0.03 0.09 -0.04 1.89 1.98 2jpcA19 ILE 41 HG13 -0.04 -0.07 0.02 -0.04 1.21 1.09 2jpcA19 ILE 41 HG23 0.04 0.02 -0.08 -0.04 0.93 0.87 2jpcA19 ILE 41 HD13 0.04 -0.01 -0.12 -0.04 0.88 0.75 2jpcA19 ILE 41 HG12 0.01 0.20 -0.25 -0.04 1.49 1.41 2jpcA19 LYS 42 H 0.01 0.08 -0.23 -0.55 8.42 7.73 2jpcA19 LYS 42 HA 0.02 0.13 0.50 -0.75 4.32 4.21 2jpcA19 LYS 42 HB3 0.01 0.08 -0.05 -0.04 1.79 1.80 2jpcA19 LYS 42 HG3 0.01 -0.00 0.01 -0.04 1.46 1.44 2jpcA19 LYS 42 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 2jpcA19 LYS 42 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 2jpcA19 LYS 42 HB2 0.01 -0.02 0.08 -0.04 1.87 1.90 2jpcA19 LYS 42 HG2 0.01 0.01 0.07 -0.04 1.46 1.51 2jpcA19 LYS 42 HD2 0.01 0.01 -0.00 -0.04 1.69 1.67 2jpcA19 LYS 42 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 2jpcA19 THR 43 H 0.01 0.11 -0.27 -0.55 8.28 7.58 2jpcA19 THR 43 HA 0.03 0.06 0.45 -0.75 4.39 4.17 2jpcA19 THR 43 HB 0.01 -0.06 0.16 -0.04 4.32 4.38 2jpcA19 THR 43 HG23 -0.02 0.05 -0.08 -0.04 1.22 1.13 2jpcA19 VAL 44 H 0.03 0.35 -0.27 -0.55 8.24 7.80 2jpcA19 VAL 44 HA 0.16 0.06 0.45 -0.75 4.13 4.04 2jpcA19 VAL 44 HB 0.06 0.11 0.16 -0.04 2.12 2.41 2jpcA19 VAL 44 HG13 0.17 0.00 0.02 -0.04 0.97 1.12 2jpcA19 VAL 44 HG23 -0.01 0.02 0.00 -0.04 0.95 0.93 2jpcA19 GLU 45 H 0.05 0.28 -0.40 -0.55 8.60 7.99 2jpcA19 GLU 45 HA 0.03 0.03 0.43 -0.75 4.29 4.02 2jpcA19 GLU 45 HB3 0.02 0.00 0.02 -0.04 1.99 1.99 2jpcA19 GLU 45 HG3 0.03 0.02 0.07 -0.04 2.34 2.42 2jpcA19 GLU 45 HB2 0.03 0.17 0.28 -0.04 2.09 2.53 2jpcA19 GLU 45 HG2 0.02 -0.03 0.07 -0.04 2.34 2.35 2jpcA19 THR 46 H 0.04 0.40 -0.05 -0.55 8.28 8.12 2jpcA19 THR 46 HA 0.01 0.05 0.43 -0.75 4.39 4.13 2jpcA19 THR 46 HB 0.04 0.09 0.14 -0.04 4.32 4.55 2jpcA19 THR 46 HG23 0.02 -0.01 -0.02 -0.04 1.22 1.17 2jpcA19 HIS 47 H 0.14 0.41 -0.34 -0.55 8.41 8.08 2jpcA19 HIS 47 HA 0.00 0.02 0.48 -0.75 4.63 4.37 2jpcA19 HIS 47 HB3 0.00 0.21 0.19 -0.04 3.20 3.56 2jpcA19 HIS 47 HD2 0.01 0.08 0.12 -0.04 6.97 7.12 2jpcA19 HIS 47 HE1 -0.00 0.07 0.08 -0.04 7.75 7.85 2jpcA19 HIS 47 HB2 -0.00 -0.04 0.04 -0.04 3.26 3.22 2jpcA19 ARG 48 H -0.02 0.92 -0.03 -0.55 8.46 8.77 2jpcA19 ARG 48 HA -0.43 -0.03 0.34 -0.75 4.34 3.46 2jpcA19 ARG 48 HB3 -0.04 0.26 0.24 -0.04 1.80 2.21 2jpcA19 ARG 48 HG3 -0.07 -0.10 0.08 -0.04 1.67 1.53 2jpcA19 ARG 48 HD3 -0.02 0.05 0.05 -0.04 3.22 3.26 2jpcA19 ARG 48 HB2 -0.02 0.06 0.17 -0.04 1.90 2.06 2jpcA19 ARG 48 HG2 -0.09 -0.03 -0.26 -0.04 1.67 1.26 2jpcA19 ARG 48 HD2 -0.05 -0.18 0.06 -0.04 3.22 3.01 2jpcA19 MET 49 H -0.07 0.39 -0.43 -0.55 8.47 7.81 2jpcA19 MET 49 HA -0.06 -0.00 0.41 -0.75 4.52 4.12 2jpcA19 MET 49 HB3 -0.02 0.01 -0.07 -0.04 2.03 1.91 2jpcA19 MET 49 HG3 -0.03 -0.06 0.01 -0.04 2.56 2.44 2jpcA19 MET 49 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.04 2jpcA19 MET 49 HB2 -0.02 0.18 0.14 -0.04 2.15 2.40 2jpcA19 MET 49 HG2 -0.02 -0.00 0.02 -0.04 2.63 2.58 2jpcA19 ASN 50 H -0.07 0.36 -0.08 -0.55 8.53 8.19 2jpcA19 ASN 50 HA -0.02 0.04 0.35 -0.75 4.76 4.37 2jpcA19 ASN 50 HB3 0.00 -0.09 -0.02 -0.04 2.79 2.64 2jpcA19 ASN 50 HD21 0.06 -0.05 0.02 -0.04 7.03 7.02 2jpcA19 ASN 50 HD22 0.03 -0.01 -0.01 -0.04 7.74 7.71 2jpcA19 ASN 50 HB2 -0.03 0.18 0.28 -0.04 2.88 3.27 2jpcA19 MET 51 H -0.19 0.55 -0.30 -0.55 8.47 7.98 2jpcA19 MET 51 HA -0.05 -0.01 0.41 -0.75 4.52 4.11 2jpcA19 MET 51 HB3 -0.08 -0.05 -0.04 -0.04 2.03 1.83 2jpcA19 MET 51 HG3 -0.30 -0.00 0.00 -0.04 2.56 2.22 2jpcA19 MET 51 HE3 0.14 -0.00 -0.07 -0.04 2.10 2.13 2jpcA19 MET 51 HB2 -0.16 0.27 0.10 -0.04 2.15 2.31 2jpcA19 MET 51 HG2 -0.05 -0.03 -0.01 -0.04 2.63 2.50 2jpcA19 MET 52 H -0.07 0.43 -0.14 -0.55 8.47 8.13 2jpcA19 MET 52 HA -0.02 -0.14 0.34 -0.75 4.52 3.95 2jpcA19 MET 52 HB3 -0.01 0.08 0.09 -0.04 2.03 2.14 2jpcA19 MET 52 HG3 -0.05 -0.14 -0.00 -0.04 2.56 2.33 2jpcA19 MET 52 HE3 -0.06 0.06 -0.37 -0.04 2.10 1.69 2jpcA19 MET 52 HB2 -0.03 0.14 0.07 -0.04 2.15 2.30 2jpcA19 MET 52 HG2 -0.07 0.30 0.04 -0.04 2.63 2.85 2jpcA19 ARG 53 H -0.03 0.26 -0.92 -0.55 8.46 7.21 2jpcA19 ARG 53 HA -0.01 0.14 0.71 -0.75 4.34 4.42 2jpcA19 ARG 53 HB3 -0.01 -0.00 0.03 -0.04 1.80 1.78 2jpcA19 ARG 53 HG3 -0.00 0.01 0.04 -0.04 1.67 1.67 2jpcA19 ARG 53 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.10 2jpcA19 ARG 53 HB2 -0.02 0.02 0.12 -0.04 1.90 1.98 2jpcA19 ARG 53 HG2 -0.00 -0.02 0.02 -0.04 1.67 1.63 2jpcA19 ARG 53 HD2 -0.01 -0.02 -0.06 -0.04 3.22 3.09 2jpcA19 LYS 54 H -0.01 0.29 0.13 -0.55 8.42 8.28 2jpcA19 LYS 54 HA -0.00 0.16 0.74 -0.75 4.32 4.47 2jpcA19 LYS 54 HB3 0.00 -0.00 0.00 -0.04 1.79 1.75 2jpcA19 LYS 54 HG3 0.01 -0.07 0.01 -0.04 1.46 1.37 2jpcA19 LYS 54 HD3 0.00 0.08 0.07 -0.04 1.68 1.79 2jpcA19 LYS 54 HE3 0.00 -0.05 -0.01 -0.04 2.99 2.90 2jpcA19 LYS 54 HB2 -0.00 -0.03 0.19 -0.04 1.87 1.99 2jpcA19 LYS 54 HG2 0.00 -0.00 -0.07 -0.04 1.46 1.35 2jpcA19 LYS 54 HD2 0.00 -0.02 0.01 -0.04 1.69 1.65 2jpcA19 LYS 54 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 2jpcA19 LEU 55 H -0.01 0.61 0.27 -0.55 8.37 8.70 2jpcA19 LEU 55 HA 0.00 0.09 0.45 -0.75 4.35 4.13 2jpcA19 LEU 55 HB3 0.00 -0.02 -0.02 -0.04 1.64 1.56 2jpcA19 LEU 55 HG -0.00 -0.04 0.02 -0.04 1.64 1.58 2jpcA19 LEU 55 HD13 -0.02 -0.03 0.02 -0.04 0.93 0.86 2jpcA19 LEU 55 HD23 0.00 0.00 -0.04 -0.04 0.89 0.81 2jpcA19 LEU 55 HB2 -0.01 -0.03 -0.02 -0.04 1.64 1.54 2jpcA19 GLN 56 H -0.00 0.05 -0.44 -0.55 8.47 7.53 2jpcA19 GLN 56 HA 0.00 0.40 0.26 -0.75 4.36 4.26 2jpcA19 GLN 56 HB3 0.01 -0.09 0.20 -0.04 2.02 2.09 2jpcA19 GLN 56 HG3 0.00 0.11 -0.32 -0.04 2.39 2.14 2jpcA19 GLN 56 HE21 0.00 0.05 -0.03 -0.04 6.97 6.95 2jpcA19 GLN 56 HE22 0.00 -0.08 0.00 -0.04 7.69 7.57 2jpcA19 GLN 56 HB2 0.01 0.23 -0.25 -0.04 2.15 2.09 2jpcA19 GLN 56 HG2 0.00 0.11 -0.09 -0.04 2.40 2.38 2jpcA19 VAL 57 H 0.01 -0.10 -0.35 -0.55 8.24 7.25 2jpcA19 VAL 57 HA 0.03 0.23 0.57 -0.75 4.13 4.21 2jpcA19 VAL 57 HB 0.03 -0.08 0.00 -0.04 2.12 2.04 2jpcA19 VAL 57 HG13 0.01 0.03 -0.27 -0.04 0.97 0.70 2jpcA19 VAL 57 HG23 0.00 -0.01 -0.32 -0.04 0.95 0.58 2jpcA19 HIS 58 H 0.10 0.13 0.05 -0.55 8.41 8.14 2jpcA19 HIS 58 HA -0.01 0.21 0.96 -0.75 4.63 5.05 2jpcA19 HIS 58 HB3 0.00 -0.05 0.17 -0.04 3.20 3.28 2jpcA19 HIS 58 HD2 -0.00 0.05 0.02 -0.04 6.97 7.00 2jpcA19 HIS 58 HE1 0.00 0.01 -0.03 -0.04 7.75 7.69 2jpcA19 HIS 58 HB2 -0.00 0.10 0.00 -0.04 3.26 3.32 2jpcA19 LYS 59 H -0.09 0.24 0.06 -0.55 8.42 8.07 2jpcA19 LYS 59 HA -0.12 0.12 0.30 -0.75 4.32 3.87 2jpcA19 LYS 59 HB3 -0.31 -0.04 0.01 -0.04 1.79 1.42 2jpcA19 LYS 59 HG3 -0.10 0.07 0.14 -0.04 1.46 1.54 2jpcA19 LYS 59 HD3 -0.11 0.03 0.02 -0.04 1.68 1.58 2jpcA19 LYS 59 HE3 -0.04 0.01 0.03 -0.04 2.99 2.94 2jpcA19 LYS 59 HB2 -0.42 0.08 -0.06 -0.04 1.87 1.43 2jpcA19 LYS 59 HG2 -0.10 -0.09 0.16 -0.04 1.46 1.38 2jpcA19 LYS 59 HD2 -0.12 0.05 0.03 -0.04 1.69 1.61 2jpcA19 LYS 59 HE2 -0.04 -0.00 0.03 -0.04 2.99 2.94 2jpcA19 VAL 60 H -0.08 0.17 0.17 -0.55 8.24 7.96 2jpcA19 VAL 60 HA -0.04 0.11 0.47 -0.75 4.13 3.92 2jpcA19 VAL 60 HB -0.03 -0.02 0.17 -0.04 2.12 2.19 2jpcA19 VAL 60 HG13 0.02 0.04 -0.13 -0.04 0.97 0.85 2jpcA19 VAL 60 HG23 -0.04 0.03 0.06 -0.04 0.95 0.95 2jpcA19 THR 61 H -0.08 0.04 -0.13 -0.55 8.28 7.56 2jpcA19 THR 61 HA 0.01 0.17 0.37 -0.75 4.39 4.19 2jpcA19 THR 61 HB -0.09 0.02 0.08 -0.04 4.32 4.29 2jpcA19 THR 61 HG23 0.03 0.01 -0.10 -0.04 1.22 1.12 2jpcA19 GLU 62 H -0.03 0.65 -0.08 -0.55 8.60 8.59 2jpcA19 GLU 62 HA 0.04 0.02 0.38 -0.75 4.29 3.97 2jpcA19 GLU 62 HB3 0.04 -0.08 0.01 -0.04 1.99 1.93 2jpcA19 GLU 62 HG3 0.04 0.01 0.06 -0.04 2.34 2.41 2jpcA19 GLU 62 HB2 0.10 0.16 0.24 -0.04 2.09 2.56 2jpcA19 GLU 62 HG2 0.07 -0.01 0.05 -0.04 2.34 2.40 2jpcA19 LEU 63 H -0.01 0.20 -0.76 -0.55 8.37 7.25 2jpcA19 LEU 63 HA 0.00 0.06 0.42 -0.75 4.35 4.07 2jpcA19 LEU 63 HB3 -0.00 0.03 -0.05 -0.04 1.64 1.57 2jpcA19 LEU 63 HG -0.02 0.01 -0.12 -0.04 1.64 1.47 2jpcA19 LEU 63 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.80 2jpcA19 LEU 63 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 2jpcA19 LEU 63 HB2 -0.02 0.06 0.17 -0.04 1.64 1.81 2jpcA19 LEU 64 H 0.00 0.54 -0.07 -0.55 8.37 8.29 2jpcA19 LEU 64 HA -0.04 0.07 0.40 -0.75 4.35 4.03 2jpcA19 LEU 64 HB3 0.04 -0.14 0.02 -0.04 1.64 1.52 2jpcA19 LEU 64 HG -0.17 0.27 0.24 -0.04 1.64 1.93 2jpcA19 LEU 64 HD13 -0.01 0.01 -0.22 -0.04 0.93 0.67 2jpcA19 LEU 64 HD23 0.09 -0.02 -0.04 -0.04 0.89 0.88 2jpcA19 LEU 64 HB2 0.03 0.17 0.17 -0.04 1.64 1.98 2jpcA19 ASN 65 H 0.02 0.37 -0.36 -0.55 8.53 8.01 2jpcA19 ASN 65 HA 0.03 -0.03 0.49 -0.75 4.76 4.49 2jpcA19 ASN 65 HB3 0.03 0.19 0.05 -0.04 2.79 3.02 2jpcA19 ASN 65 HD21 0.03 -0.31 -0.07 -0.04 7.03 6.63 2jpcA19 ASN 65 HD22 0.02 0.07 -0.41 -0.04 7.74 7.38 2jpcA19 ASN 65 HB2 0.04 -0.19 0.05 -0.04 2.88 2.73 2jpcA19 CYS 66 H 0.01 0.22 -0.74 -0.55 8.50 7.44 2jpcA19 CYS 66 HA 0.01 0.11 0.65 -0.75 4.58 4.59 2jpcA19 CYS 66 HB3 0.01 -0.02 -0.01 -0.04 2.97 2.90 2jpcA19 CYS 66 HB2 0.00 0.02 0.31 -0.04 2.97 3.26 2jpcA19 ALA 67 H -0.00 0.74 0.16 -0.55 8.40 8.75 2jpcA19 ALA 67 HA -0.00 0.02 0.31 -0.75 4.34 3.91 2jpcA19 ALA 67 HB3 -0.02 0.01 0.01 -0.04 1.41 1.37 2jpcA19 ARG 68 H -0.01 0.14 -0.59 -0.55 8.46 7.45 2jpcA19 ARG 68 HA -0.01 0.14 0.59 -0.75 4.34 4.31 2jpcA19 ARG 68 HB3 0.02 -0.25 -0.03 -0.04 1.80 1.50 2jpcA19 ARG 68 HG3 -0.00 0.03 -0.04 -0.04 1.67 1.62 2jpcA19 ARG 68 HD3 0.02 0.03 -0.10 -0.04 3.22 3.13 2jpcA19 ARG 68 HB2 -0.00 0.32 0.13 -0.04 1.90 2.31 2jpcA19 ARG 68 HG2 0.00 0.06 0.02 -0.04 1.67 1.71 2jpcA19 ARG 68 HD2 0.04 -0.16 -0.03 -0.04 3.22 3.03 2jpcA19 ARG 69 H 0.01 0.13 -0.45 -0.55 8.46 7.60 2jpcA19 ARG 69 HA 0.01 0.17 0.41 -0.75 4.34 4.18 2jpcA19 ARG 69 HB3 0.01 0.14 0.12 -0.04 1.80 2.03 2jpcA19 ARG 69 HG3 0.01 -0.04 0.04 -0.04 1.67 1.63 2jpcA19 ARG 69 HD3 0.01 0.09 0.02 -0.04 3.22 3.29 2jpcA19 ARG 69 HB2 0.01 0.19 -0.14 -0.04 1.90 1.91 2jpcA19 ARG 69 HG2 0.01 -0.04 0.11 -0.04 1.67 1.70 2jpcA19 ARG 69 HD2 0.01 -0.06 0.02 -0.04 3.22 3.15 2jpcA19 MET 70 H 0.02 -0.07 -0.05 -0.55 8.47 7.83 2jpcA19 MET 70 HA 0.01 0.28 0.69 -0.75 4.52 4.74 2jpcA19 MET 70 HB3 0.02 -0.39 0.19 -0.04 2.03 1.82 2jpcA19 MET 70 HG3 0.02 0.02 -0.01 -0.04 2.56 2.55 2jpcA19 MET 70 HE3 0.01 0.03 -0.07 -0.04 2.10 2.02 2jpcA19 MET 70 HB2 0.02 0.08 -0.01 -0.04 2.15 2.21 2jpcA19 MET 70 HG2 0.01 0.11 0.00 -0.04 2.63 2.71 2jpcA19 ARG 71 H 0.02 -0.15 0.08 -0.55 8.46 7.85 2jpcA19 ARG 71 HA 0.01 0.17 0.38 -0.75 4.34 4.14 2jpcA19 ARG 71 HB3 0.01 -0.15 -0.07 -0.04 1.80 1.55 2jpcA19 ARG 71 HG3 0.01 0.02 -0.00 -0.04 1.67 1.65 2jpcA19 ARG 71 HD3 0.01 -0.00 -0.24 -0.04 3.22 2.94 2jpcA19 ARG 71 HB2 0.01 0.31 -0.02 -0.04 1.90 2.15 2jpcA19 ARG 71 HG2 0.01 0.01 0.04 -0.04 1.67 1.68 2jpcA19 ARG 71 HD2 0.01 -0.07 -0.29 -0.04 3.22 2.82 2jpcA19 LEU 72 H 0.02 0.08 0.10 -0.55 8.37 8.02 2jpcA19 LEU 72 HA 0.02 0.09 0.44 -0.75 4.35 4.15 2jpcA19 LEU 72 HB3 0.01 0.02 0.05 -0.04 1.64 1.68 2jpcA19 LEU 72 HG 0.01 0.01 0.03 -0.04 1.64 1.64 2jpcA19 LEU 72 HD13 0.02 -0.02 0.00 -0.04 0.93 0.89 2jpcA19 LEU 72 HD23 0.02 0.05 0.12 -0.04 0.89 1.04 2jpcA19 LEU 72 HB2 0.01 0.08 -0.40 -0.04 1.64 1.29 2jpcA19 ILE 73 H 0.03 -0.02 0.14 -0.55 8.25 7.85 2jpcA19 ILE 73 HA 0.02 0.13 0.36 -0.75 4.18 3.93 2jpcA19 ILE 73 HB 0.04 0.00 0.12 -0.04 1.89 2.01 2jpcA19 ILE 73 HG13 0.04 0.04 0.02 -0.04 1.21 1.26 2jpcA19 ILE 73 HG23 0.07 -0.04 -0.00 -0.04 0.93 0.92 2jpcA19 ILE 73 HD13 0.21 0.03 -0.04 -0.04 0.88 1.03 2jpcA19 ILE 73 HG12 0.06 0.00 -0.22 -0.04 1.49 1.30 2jpcA19 GLU 74 H 0.05 -0.04 -0.27 -0.55 8.60 7.79 2jpcA19 GLU 74 HA 0.05 0.00 0.20 -0.75 4.29 3.79 2jpcA19 GLU 74 HB3 0.01 0.15 0.09 -0.04 1.99 2.20 2jpcA19 GLU 74 HG3 0.04 -0.06 -0.01 -0.04 2.34 2.27 2jpcA19 GLU 74 HB2 0.02 0.03 -0.22 -0.04 2.09 1.88 2jpcA19 GLU 74 HG2 0.03 0.04 0.06 -0.04 2.34 2.43 2jpcA19 TYR 75 H 0.16 -0.08 -0.33 -0.55 8.29 7.49 2jpcA19 TYR 75 HA -0.03 0.15 0.12 -0.75 4.56 4.05 2jpcA19 TYR 75 HB3 -0.04 0.05 0.02 -0.04 2.98 2.97 2jpcA19 TYR 75 HD2 -0.06 -0.08 -0.01 -0.04 7.15 6.96 2jpcA19 TYR 75 HE2 -0.13 -0.18 0.09 -0.04 6.85 6.60 2jpcA19 TYR 75 HB2 -0.03 -0.06 -0.05 -0.04 3.06 2.88