============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 17 0.900 -1.192 -16.173 -10.074 -99.200 -91.000 HIS 36 0.900 5.159 -3.984 3.638 -99.200 -91.000 TYR 37 0.840 3.060 -4.908 -5.685 -99.200 -91.000 PHE 50 1.000 2.625 0.417 -6.101 -99.200 -91.000 PHE 51 1.000 -1.871 4.632 -13.012 -99.200 -91.000 PHE 52 1.000 -8.879 4.957 -4.806 -99.200 -91.000 TRP 77 1.040 -2.100 0.818 -14.118 -99.200 -91.000 TRP6 77 1.020 -3.177 1.964 -15.873 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxxA12 THR 20 H 0.00 0.25 0.04 -0.55 8.28 8.02 2jxxA12 THR 20 HA -0.00 -0.13 0.17 -0.75 4.39 3.67 2jxxA12 THR 20 HB -0.00 0.03 0.10 -0.04 4.32 4.41 2jxxA12 THR 20 HG23 -0.00 0.00 -0.10 -0.04 1.22 1.07 2jxxA12 GLU 21 H -0.00 0.04 0.01 -0.55 8.60 8.10 2jxxA12 GLU 21 HA -0.00 0.19 0.52 -0.75 4.29 4.24 2jxxA12 GLU 21 HB2 -0.00 0.03 0.03 -0.04 2.09 2.12 2jxxA12 GLU 21 HB3 -0.00 0.10 -0.01 -0.04 1.99 2.04 2jxxA12 GLU 21 HG2 -0.00 -0.05 0.02 -0.04 2.34 2.27 2jxxA12 GLU 21 HG3 -0.00 -0.01 -0.00 -0.04 2.34 2.29 2jxxA12 THR 22 H -0.00 0.14 0.08 -0.55 8.28 7.95 2jxxA12 THR 22 HA -0.00 0.22 0.61 -0.75 4.39 4.45 2jxxA12 THR 22 HB -0.01 0.02 0.25 -0.04 4.32 4.54 2jxxA12 THR 22 HG23 -0.01 -0.02 0.05 -0.04 1.22 1.21 2jxxA12 SER 23 H -0.01 0.27 -0.26 -0.55 8.46 7.92 2jxxA12 SER 23 HA -0.01 0.37 0.92 -0.75 4.49 5.01 2jxxA12 SER 23 HB2 -0.01 0.05 0.08 -0.04 3.95 4.03 2jxxA12 SER 23 HB3 -0.01 0.04 0.04 -0.04 3.93 3.95 2jxxA12 GLN 24 H -0.01 0.18 -0.42 -0.55 8.47 7.67 2jxxA12 GLN 24 HA -0.01 0.17 0.59 -0.75 4.36 4.36 2jxxA12 GLN 24 HB2 -0.01 -0.00 0.03 -0.04 2.15 2.13 2jxxA12 GLN 24 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 2jxxA12 GLN 24 HG2 -0.01 0.00 0.01 -0.04 2.40 2.37 2jxxA12 GLN 24 HG3 -0.01 0.01 -0.06 -0.04 2.39 2.29 2jxxA12 GLN 24 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.94 2jxxA12 GLN 24 HE22 -0.01 -0.00 -0.00 -0.04 7.69 7.64 2jxxA12 GLN 25 H -0.02 0.24 0.16 -0.55 8.47 8.31 2jxxA12 GLN 25 HA -0.03 -0.12 0.95 -0.75 4.36 4.42 2jxxA12 GLN 25 HB2 -0.03 0.16 -0.30 -0.04 2.15 1.94 2jxxA12 GLN 25 HB3 -0.02 -0.04 -0.20 -0.04 2.02 1.72 2jxxA12 GLN 25 HG2 -0.01 -0.09 0.04 -0.04 2.40 2.29 2jxxA12 GLN 25 HG3 -0.02 0.05 -0.16 -0.04 2.39 2.22 2jxxA12 GLN 25 HE21 -0.01 0.04 -0.06 -0.04 6.97 6.90 2jxxA12 GLN 25 HE22 -0.01 -0.05 -0.07 -0.04 7.69 7.51 2jxxA12 LEU 26 H -0.04 0.68 0.28 -0.55 8.37 8.75 2jxxA12 LEU 26 HA -0.02 0.08 0.78 -0.75 4.35 4.44 2jxxA12 LEU 26 HB2 -0.05 0.01 -0.06 -0.04 1.64 1.50 2jxxA12 LEU 26 HB3 -0.04 0.20 -0.33 -0.04 1.64 1.43 2jxxA12 LEU 26 HG -0.04 -0.10 -0.24 -0.04 1.64 1.22 2jxxA12 LEU 26 HD13 -0.06 -0.00 -0.38 -0.04 0.93 0.45 2jxxA12 LEU 26 HD23 -0.02 0.01 -0.28 -0.04 0.89 0.56 2jxxA12 GLN 27 H -0.02 0.16 0.11 -0.55 8.47 8.18 2jxxA12 GLN 27 HA -0.02 0.08 0.69 -0.75 4.36 4.35 2jxxA12 GLN 27 HB2 -0.01 0.29 0.25 -0.04 2.15 2.65 2jxxA12 GLN 27 HB3 -0.01 0.00 -0.01 -0.04 2.02 1.96 2jxxA12 GLN 27 HG2 -0.01 -0.05 0.06 -0.04 2.40 2.35 2jxxA12 GLN 27 HG3 -0.01 0.02 0.04 -0.04 2.39 2.40 2jxxA12 GLN 27 HE21 -0.01 0.04 -0.08 -0.04 6.97 6.88 2jxxA12 GLN 27 HE22 -0.02 -0.02 -0.10 -0.04 7.69 7.51 2jxxA12 LEU 28 H -0.02 0.53 0.31 -0.55 8.37 8.64 2jxxA12 LEU 28 HA 0.00 -0.01 0.73 -0.75 4.35 4.32 2jxxA12 LEU 28 HB2 -0.01 0.02 0.03 -0.04 1.64 1.64 2jxxA12 LEU 28 HB3 -0.01 0.00 -0.10 -0.04 1.64 1.49 2jxxA12 LEU 28 HG -0.04 0.14 -0.21 -0.04 1.64 1.48 2jxxA12 LEU 28 HD13 -0.08 -0.02 -0.08 -0.04 0.93 0.71 2jxxA12 LEU 28 HD23 -0.05 -0.02 -0.24 -0.04 0.89 0.54 2jxxA12 ARG 29 H 0.04 0.38 0.13 -0.55 8.46 8.46 2jxxA12 ARG 29 HA 0.06 0.10 0.86 -0.75 4.34 4.61 2jxxA12 ARG 29 HB2 0.05 0.10 0.19 -0.04 1.90 2.20 2jxxA12 ARG 29 HB3 0.05 0.01 0.00 -0.04 1.80 1.82 2jxxA12 ARG 29 HG2 0.03 -0.04 -0.07 -0.04 1.67 1.54 2jxxA12 ARG 29 HG3 0.03 0.00 -0.06 -0.04 1.67 1.60 2jxxA12 ARG 29 HD2 0.03 0.05 -0.02 -0.04 3.22 3.25 2jxxA12 ARG 29 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.15 2jxxA12 VAL 30 H 0.12 0.48 0.27 -0.55 8.24 8.56 2jxxA12 VAL 30 HA 0.09 0.14 0.92 -0.75 4.13 4.53 2jxxA12 VAL 30 HB 0.31 0.00 0.05 -0.04 2.12 2.44 2jxxA12 VAL 30 HG13 -0.05 -0.02 -0.21 -0.04 0.97 0.64 2jxxA12 VAL 30 HG23 0.16 0.02 -0.20 -0.04 0.95 0.89 2jxxA12 GLN 31 H 0.04 0.50 0.22 -0.55 8.47 8.69 2jxxA12 GLN 31 HA 0.12 0.43 1.08 -0.75 4.36 5.24 2jxxA12 GLN 31 HB2 0.05 -0.06 0.08 -0.04 2.15 2.18 2jxxA12 GLN 31 HB3 0.04 0.07 0.05 -0.04 2.02 2.14 2jxxA12 GLN 31 HG2 0.05 0.09 -0.06 -0.04 2.40 2.44 2jxxA12 GLN 31 HG3 0.07 -0.15 -0.39 -0.04 2.39 1.88 2jxxA12 GLN 31 HE21 0.03 -0.06 -0.04 -0.04 6.97 6.85 2jxxA12 GLN 31 HE22 0.03 0.01 -0.05 -0.04 7.69 7.63 2jxxA12 GLY 32 H 0.09 0.53 0.27 -0.55 8.43 8.78 2jxxA12 GLY 32 HA2 -0.02 0.07 0.65 -0.51 4.01 4.20 2jxxA12 GLY 32 HA3 0.05 -0.00 0.43 -0.51 4.01 3.98 2jxxA12 LYS 33 H -0.08 0.49 0.32 -0.55 8.42 8.59 2jxxA12 LYS 33 HA -0.23 0.04 0.51 -0.75 4.32 3.88 2jxxA12 LYS 33 HB2 -0.19 0.00 0.09 -0.04 1.87 1.73 2jxxA12 LYS 33 HB3 -0.22 -0.00 0.25 -0.04 1.79 1.78 2jxxA12 LYS 33 HG2 -0.05 0.00 0.16 -0.04 1.46 1.53 2jxxA12 LYS 33 HG3 -0.06 0.01 -0.10 -0.04 1.46 1.27 2jxxA12 LYS 33 HD2 -0.08 0.00 0.03 -0.04 1.69 1.60 2jxxA12 LYS 33 HD3 -0.05 -0.12 0.10 -0.04 1.68 1.56 2jxxA12 LYS 33 HE2 -0.02 -0.00 0.00 -0.04 2.99 2.92 2jxxA12 LYS 33 HE3 -0.01 -0.05 0.02 -0.04 2.99 2.91 2jxxA12 GLU 34 H -0.03 0.09 -0.27 -0.55 8.60 7.84 2jxxA12 GLU 34 HA -0.02 0.14 0.80 -0.75 4.29 4.45 2jxxA12 GLU 34 HB2 0.03 -0.04 0.06 -0.04 2.09 2.10 2jxxA12 GLU 34 HB3 -0.01 0.06 0.07 -0.04 1.99 2.08 2jxxA12 GLU 34 HG2 0.05 -0.08 0.14 -0.04 2.34 2.41 2jxxA12 GLU 34 HG3 0.04 0.06 0.03 -0.04 2.34 2.44 2jxxA12 LYS 35 H 0.01 0.18 0.03 -0.55 8.42 8.08 2jxxA12 LYS 35 HA 0.02 0.21 0.28 -0.75 4.32 4.08 2jxxA12 LYS 35 HB2 0.02 0.02 0.03 -0.04 1.87 1.90 2jxxA12 LYS 35 HB3 -0.00 0.05 0.04 -0.04 1.79 1.84 2jxxA12 LYS 35 HG2 0.02 -0.07 0.07 -0.04 1.46 1.43 2jxxA12 LYS 35 HG3 0.04 0.02 -0.16 -0.04 1.46 1.32 2jxxA12 LYS 35 HD2 -0.00 0.02 0.00 -0.04 1.69 1.67 2jxxA12 LYS 35 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 2jxxA12 LYS 35 HE2 0.02 -0.00 -0.06 -0.04 2.99 2.91 2jxxA12 LYS 35 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 2jxxA12 HIS 36 H 0.12 -0.01 -0.32 -0.55 8.41 7.65 2jxxA12 HIS 36 HA 0.01 0.10 0.42 -0.75 4.63 4.40 2jxxA12 HIS 36 HB2 -0.00 -0.02 0.05 -0.04 3.26 3.25 2jxxA12 HIS 36 HB3 0.00 -0.02 -0.03 -0.04 3.20 3.10 2jxxA12 HIS 36 HD2 0.00 -0.00 0.03 -0.04 6.97 6.95 2jxxA12 HIS 36 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71 2jxxA12 GLN 37 H 0.08 0.21 -0.43 -0.55 8.47 7.78 2jxxA12 GLN 37 HA -0.00 0.09 0.59 -0.75 4.36 4.29 2jxxA12 GLN 37 HB2 0.07 -0.07 0.12 -0.04 2.15 2.24 2jxxA12 GLN 37 HB3 0.08 -0.04 0.31 -0.04 2.02 2.34 2jxxA12 GLN 37 HG2 0.11 -0.04 0.03 -0.04 2.40 2.46 2jxxA12 GLN 37 HG3 0.10 0.03 -0.09 -0.04 2.39 2.38 2jxxA12 GLN 37 HE21 0.04 -0.05 0.01 -0.04 6.97 6.93 2jxxA12 GLN 37 HE22 0.02 0.04 -0.01 -0.04 7.69 7.70 2jxxA12 THR 38 H -0.06 0.33 0.19 -0.55 8.28 8.19 2jxxA12 THR 38 HA 0.09 0.29 1.02 -0.75 4.39 5.03 2jxxA12 THR 38 HB -0.03 -0.03 0.09 -0.04 4.32 4.30 2jxxA12 THR 38 HG23 0.03 -0.03 -0.11 -0.04 1.22 1.07 2jxxA12 LEU 39 H 0.17 0.75 0.31 -0.55 8.37 9.05 2jxxA12 LEU 39 HA 0.04 0.11 0.77 -0.75 4.35 4.52 2jxxA12 LEU 39 HB2 -0.03 0.02 -0.19 -0.04 1.64 1.40 2jxxA12 LEU 39 HB3 0.34 -0.04 0.06 -0.04 1.64 1.96 2jxxA12 LEU 39 HG -0.12 0.01 -0.03 -0.04 1.64 1.46 2jxxA12 LEU 39 HD13 0.18 -0.00 -0.28 -0.04 0.93 0.78 2jxxA12 LEU 39 HD23 0.00 0.00 0.03 -0.04 0.89 0.89 2jxxA12 GLU 40 H 0.05 0.22 0.10 -0.55 8.60 8.42 2jxxA12 GLU 40 HA 0.05 0.18 1.01 -0.75 4.29 4.78 2jxxA12 GLU 40 HB2 0.02 0.04 -0.07 -0.04 2.09 2.03 2jxxA12 GLU 40 HB3 0.03 -0.02 -0.02 -0.04 1.99 1.95 2jxxA12 GLU 40 HG2 0.02 -0.01 0.12 -0.04 2.34 2.42 2jxxA12 GLU 40 HG3 0.01 -0.00 0.05 -0.04 2.34 2.36 2jxxA12 VAL 41 H 0.02 0.65 0.30 -0.55 8.24 8.66 2jxxA12 VAL 41 HA -0.11 0.14 0.86 -0.75 4.13 4.27 2jxxA12 VAL 41 HB -0.06 0.03 -0.16 -0.04 2.12 1.89 2jxxA12 VAL 41 HG13 0.05 0.02 -0.05 -0.04 0.97 0.95 2jxxA12 VAL 41 HG23 -0.46 -0.01 -0.17 -0.04 0.95 0.27 2jxxA12 SER 42 H -0.17 0.19 0.11 -0.55 8.46 8.03 2jxxA12 SER 42 HA -0.06 0.12 0.75 -0.75 4.49 4.55 2jxxA12 SER 42 HB2 -0.04 -0.01 -0.05 -0.04 3.95 3.81 2jxxA12 SER 42 HB3 -0.04 0.03 0.01 -0.04 3.93 3.89 2jxxA12 LEU 43 H -0.06 0.52 0.30 -0.55 8.37 8.59 2jxxA12 LEU 43 HA -0.06 0.11 0.83 -0.75 4.35 4.48 2jxxA12 LEU 43 HB2 -0.07 -0.02 -0.05 -0.04 1.64 1.46 2jxxA12 LEU 43 HB3 -0.06 0.02 0.08 -0.04 1.64 1.64 2jxxA12 LEU 43 HG -0.06 0.21 -0.23 -0.04 1.64 1.51 2jxxA12 LEU 43 HD13 -0.05 -0.04 -0.07 -0.04 0.93 0.72 2jxxA12 LEU 43 HD23 -0.08 -0.03 -0.15 -0.04 0.89 0.59 2jxxA12 SER 44 H -0.04 0.16 0.12 -0.55 8.46 8.16 2jxxA12 SER 44 HA -0.03 0.03 0.70 -0.75 4.49 4.44 2jxxA12 SER 44 HB2 -0.02 -0.02 0.14 -0.04 3.95 4.00 2jxxA12 SER 44 HB3 -0.02 0.05 0.09 -0.04 3.93 4.01 2jxxA12 ARG 45 H -0.03 0.57 0.36 -0.55 8.46 8.80 2jxxA12 ARG 45 HA -0.04 0.02 0.26 -0.75 4.34 3.82 2jxxA12 ARG 45 HB2 -0.03 -0.02 -0.01 -0.04 1.90 1.80 2jxxA12 ARG 45 HB3 -0.03 -0.02 -0.13 -0.04 1.80 1.58 2jxxA12 ARG 45 HG2 -0.02 0.21 0.03 -0.04 1.67 1.85 2jxxA12 ARG 45 HG3 -0.02 -0.01 -0.22 -0.04 1.67 1.37 2jxxA12 ARG 45 HD2 -0.02 -0.04 -0.08 -0.04 3.22 3.04 2jxxA12 ARG 45 HD3 -0.02 0.13 -0.16 -0.04 3.22 3.13 2jxxA12 ASP 46 H -0.03 0.08 -0.24 -0.55 8.40 7.67 2jxxA12 ASP 46 HA -0.03 0.12 0.63 -0.75 4.63 4.60 2jxxA12 ASP 46 HB2 -0.02 -0.01 0.01 -0.04 2.71 2.65 2jxxA12 ASP 46 HB3 -0.02 0.03 0.07 -0.04 2.70 2.74 2jxxA12 SER 47 H -0.03 0.18 -0.37 -0.55 8.46 7.69 2jxxA12 SER 47 HA -0.03 0.15 0.65 -0.75 4.49 4.51 2jxxA12 SER 47 HB2 -0.03 -0.01 0.16 -0.04 3.95 4.02 2jxxA12 SER 47 HB3 -0.03 0.04 0.07 -0.04 3.93 3.97 2jxxA12 PRO 48 HA -0.06 0.18 0.29 -0.51 4.44 4.34 2jxxA12 PRO 48 HB2 -0.05 -0.17 0.06 -0.04 2.28 2.07 2jxxA12 PRO 48 HB3 -0.05 0.08 0.00 -0.04 2.02 2.01 2jxxA12 PRO 48 HG2 -0.03 0.03 0.10 -0.04 2.03 2.09 2jxxA12 PRO 48 HG3 -0.03 0.10 0.06 -0.04 2.03 2.11 2jxxA12 PRO 48 HD2 -0.03 0.03 0.20 -0.04 3.68 3.83 2jxxA12 PRO 48 HD3 -0.03 0.22 0.27 -0.04 3.65 4.07 2jxxA12 LEU 49 H -0.08 0.67 0.25 -0.55 8.37 8.66 2jxxA12 LEU 49 HA -0.11 0.09 0.45 -0.75 4.35 4.03 2jxxA12 LEU 49 HB2 -0.10 -0.06 0.08 -0.04 1.64 1.51 2jxxA12 LEU 49 HB3 -0.15 0.02 -0.03 -0.04 1.64 1.44 2jxxA12 LEU 49 HG -0.10 -0.00 -0.10 -0.04 1.64 1.40 2jxxA12 LEU 49 HD13 -0.10 0.01 -0.05 -0.04 0.93 0.74 2jxxA12 LEU 49 HD23 -0.11 0.06 -0.29 -0.04 0.89 0.51 2jxxA12 LYS 50 H -0.09 0.23 -0.22 -0.55 8.42 7.78 2jxxA12 LYS 50 HA -0.16 0.07 0.31 -0.75 4.32 3.79 2jxxA12 LYS 50 HB2 -0.06 0.04 0.08 -0.04 1.87 1.88 2jxxA12 LYS 50 HB3 -0.07 0.05 0.24 -0.04 1.79 1.97 2jxxA12 LYS 50 HG2 -0.05 -0.01 0.07 -0.04 1.46 1.43 2jxxA12 LYS 50 HG3 -0.04 -0.00 -0.17 -0.04 1.46 1.20 2jxxA12 LYS 50 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.58 2jxxA12 LYS 50 HD3 -0.04 0.08 0.02 -0.04 1.68 1.71 2jxxA12 LYS 50 HE2 -0.03 0.01 0.03 -0.04 2.99 2.96 2jxxA12 LYS 50 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.88 2jxxA12 THR 51 H -0.06 0.29 -0.27 -0.55 8.28 7.69 2jxxA12 THR 51 HA -0.02 0.10 0.46 -0.75 4.39 4.18 2jxxA12 THR 51 HB -0.02 0.00 0.07 -0.04 4.32 4.34 2jxxA12 THR 51 HG23 -0.03 0.11 -0.04 -0.04 1.22 1.22 2jxxA12 LEU 52 H -0.09 0.24 -0.27 -0.55 8.37 7.71 2jxxA12 LEU 52 HA -0.02 0.08 0.47 -0.75 4.35 4.13 2jxxA12 LEU 52 HB2 -0.08 -0.02 0.01 -0.04 1.64 1.52 2jxxA12 LEU 52 HB3 -0.14 0.17 0.14 -0.04 1.64 1.77 2jxxA12 LEU 52 HG -0.01 -0.04 -0.12 -0.04 1.64 1.43 2jxxA12 LEU 52 HD13 -0.04 0.00 -0.11 -0.04 0.93 0.75 2jxxA12 LEU 52 HD23 -0.12 0.00 -0.26 -0.04 0.89 0.46 2jxxA12 MET 53 H -0.28 0.55 -0.08 -0.55 8.47 8.11 2jxxA12 MET 53 HA -1.03 0.04 0.39 -0.75 4.52 3.16 2jxxA12 MET 53 HB2 -0.28 0.17 0.17 -0.04 2.15 2.17 2jxxA12 MET 53 HB3 -0.50 0.02 0.00 -0.04 2.03 1.51 2jxxA12 MET 53 HG2 -1.73 -0.01 -0.04 -0.04 2.63 0.80 2jxxA12 MET 53 HG3 -0.55 0.26 -0.10 -0.04 2.56 2.12 2jxxA12 MET 53 HE3 -0.13 -0.02 -0.23 -0.04 2.10 1.67 2jxxA12 SER 54 H -0.07 0.46 -0.25 -0.55 8.46 8.06 2jxxA12 SER 54 HA 0.05 0.02 0.27 -0.75 4.49 4.07 2jxxA12 SER 54 HB2 -0.01 0.05 0.10 -0.04 3.95 4.06 2jxxA12 SER 54 HB3 0.02 0.11 0.10 -0.04 3.93 4.12 2jxxA12 HIS 55 H 0.12 0.22 -0.53 -0.55 8.41 7.68 2jxxA12 HIS 55 HA 0.03 0.03 0.35 -0.75 4.63 4.29 2jxxA12 HIS 55 HB2 0.01 0.17 0.17 -0.04 3.26 3.56 2jxxA12 HIS 55 HB3 0.05 0.08 0.10 -0.04 3.20 3.40 2jxxA12 HIS 55 HD2 0.04 0.00 -0.20 -0.04 6.97 6.77 2jxxA12 HIS 55 HE1 0.01 -0.01 0.02 -0.04 7.75 7.72 2jxxA12 TYR 56 H 0.31 0.56 -0.13 -0.55 8.29 8.47 2jxxA12 TYR 56 HA 0.17 0.02 0.36 -0.75 4.56 4.36 2jxxA12 TYR 56 HB2 0.27 0.03 0.04 -0.04 3.06 3.35 2jxxA12 TYR 56 HB3 0.41 0.12 0.13 -0.04 2.98 3.60 2jxxA12 TYR 56 HD2 0.21 0.02 -0.17 -0.04 7.15 7.17 2jxxA12 TYR 56 HE2 0.03 0.05 -0.21 -0.04 6.85 6.69 2jxxA12 GLU 57 H 0.40 0.54 -0.09 -0.55 8.60 8.91 2jxxA12 GLU 57 HA 0.16 0.03 0.21 -0.75 4.29 3.94 2jxxA12 GLU 57 HB2 0.15 0.04 -0.23 -0.04 2.09 2.01 2jxxA12 GLU 57 HB3 0.33 0.00 0.01 -0.04 1.99 2.30 2jxxA12 GLU 57 HG2 0.19 0.24 0.08 -0.04 2.34 2.80 2jxxA12 GLU 57 HG3 0.10 -0.00 -0.14 -0.04 2.34 2.26 2jxxA12 GLU 58 H 0.07 0.42 -0.35 -0.55 8.60 8.20 2jxxA12 GLU 58 HA 0.00 -0.02 0.60 -0.75 4.29 4.12 2jxxA12 GLU 58 HB2 -0.05 0.14 0.13 -0.04 2.09 2.27 2jxxA12 GLU 58 HB3 -0.05 -0.05 0.02 -0.04 1.99 1.87 2jxxA12 GLU 58 HG2 0.00 -0.08 0.01 -0.04 2.34 2.23 2jxxA12 GLU 58 HG3 0.02 0.11 0.05 -0.04 2.34 2.47 2jxxA12 ALA 59 H -0.01 0.48 -0.16 -0.55 8.40 8.16 2jxxA12 ALA 59 HA -0.05 -0.01 0.33 -0.75 4.34 3.86 2jxxA12 ALA 59 HB3 -0.00 0.03 0.14 -0.04 1.41 1.53 2jxxA12 MET 60 H -0.12 0.42 -0.13 -0.55 8.47 8.09 2jxxA12 MET 60 HA -0.06 0.16 0.58 -0.75 4.52 4.45 2jxxA12 MET 60 HB2 -0.10 -0.01 0.12 -0.04 2.15 2.12 2jxxA12 MET 60 HB3 -0.16 -0.01 -0.01 -0.04 2.03 1.81 2jxxA12 MET 60 HG2 -0.41 0.27 0.01 -0.04 2.63 2.46 2jxxA12 MET 60 HG3 -0.17 -0.05 -0.09 -0.04 2.56 2.21 2jxxA12 MET 60 HE3 -0.35 -0.00 -0.16 -0.04 2.10 1.54 2jxxA12 GLY 61 H -0.03 0.39 -0.69 -0.55 8.43 7.54 2jxxA12 GLY 61 HA2 -0.01 0.05 0.31 -0.51 4.01 3.85 2jxxA12 GLY 61 HA3 -0.01 0.01 0.40 -0.51 4.01 3.90 2jxxA12 LEU 62 H -0.00 0.28 -0.32 -0.55 8.37 7.77 2jxxA12 LEU 62 HA 0.03 0.10 0.66 -0.75 4.35 4.39 2jxxA12 LEU 62 HB2 0.05 -0.03 0.05 -0.04 1.64 1.67 2jxxA12 LEU 62 HB3 0.10 0.05 0.14 -0.04 1.64 1.89 2jxxA12 LEU 62 HG 0.10 -0.07 -0.03 -0.04 1.64 1.60 2jxxA12 LEU 62 HD13 0.05 0.01 0.04 -0.04 0.93 0.99 2jxxA12 LEU 62 HD23 -0.01 0.01 -0.13 -0.04 0.89 0.72 2jxxA12 SER 63 H 0.02 0.10 -0.42 -0.55 8.46 7.62 2jxxA12 SER 63 HA 0.04 -0.04 0.33 -0.75 4.49 4.07 2jxxA12 SER 63 HB2 0.02 -0.01 -0.02 -0.04 3.95 3.90 2jxxA12 SER 63 HB3 0.02 0.00 -0.00 -0.04 3.93 3.91 2jxxA12 GLY 64 H 0.04 0.16 -0.02 -0.55 8.43 8.07 2jxxA12 GLY 64 HA2 0.03 -0.03 0.31 -0.51 4.01 3.81 2jxxA12 GLY 64 HA3 0.03 0.17 0.63 -0.51 4.01 4.33 2jxxA12 ARG 65 H 0.04 0.27 -0.26 -0.55 8.46 7.96 2jxxA12 ARG 65 HA 0.04 0.06 0.75 -0.75 4.34 4.44 2jxxA12 ARG 65 HB2 0.05 0.04 0.17 -0.04 1.90 2.12 2jxxA12 ARG 65 HB3 0.04 -0.03 0.04 -0.04 1.80 1.82 2jxxA12 ARG 65 HG2 0.03 -0.01 -0.02 -0.04 1.67 1.63 2jxxA12 ARG 65 HG3 0.03 0.00 -0.03 -0.04 1.67 1.63 2jxxA12 ARG 65 HD2 0.03 0.03 0.02 -0.04 3.22 3.26 2jxxA12 ARG 65 HD3 0.03 -0.04 0.00 -0.04 3.22 3.17 2jxxA12 LYS 66 H 0.06 0.18 0.11 -0.55 8.42 8.21 2jxxA12 LYS 66 HA 0.11 0.13 0.65 -0.75 4.32 4.46 2jxxA12 LYS 66 HB2 0.07 -0.00 0.01 -0.04 1.87 1.91 2jxxA12 LYS 66 HB3 0.07 -0.02 0.05 -0.04 1.79 1.85 2jxxA12 LYS 66 HG2 0.13 0.11 -0.10 -0.04 1.46 1.55 2jxxA12 LYS 66 HG3 0.13 -0.02 0.02 -0.04 1.46 1.55 2jxxA12 LYS 66 HD2 0.06 -0.02 -0.03 -0.04 1.69 1.66 2jxxA12 LYS 66 HD3 0.06 -0.02 -0.05 -0.04 1.68 1.64 2jxxA12 LYS 66 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.94 2jxxA12 LYS 66 HE3 0.09 0.04 -0.04 -0.04 2.99 3.04 2jxxA12 LEU 67 H 0.16 0.18 0.16 -0.55 8.37 8.33 2jxxA12 LEU 67 HA 0.09 0.14 0.80 -0.75 4.35 4.62 2jxxA12 LEU 67 HB2 -0.02 -0.00 -0.18 -0.04 1.64 1.39 2jxxA12 LEU 67 HB3 0.06 -0.03 -0.14 -0.04 1.64 1.50 2jxxA12 LEU 67 HG 0.10 0.02 -0.11 -0.04 1.64 1.61 2jxxA12 LEU 67 HD13 0.15 -0.04 -0.01 -0.04 0.93 1.00 2jxxA12 LEU 67 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.77 2jxxA12 SER 68 H 0.11 0.39 0.06 -0.55 8.46 8.47 2jxxA12 SER 68 HA 0.19 0.14 0.60 -0.75 4.49 4.67 2jxxA12 SER 68 HB2 0.34 -0.00 0.13 -0.04 3.95 4.38 2jxxA12 SER 68 HB3 0.25 -0.03 0.08 -0.04 3.93 4.19 2jxxA12 PHE 69 H 0.19 0.24 0.18 -0.55 8.34 8.39 2jxxA12 PHE 69 HA 0.11 0.43 0.93 -0.75 4.62 5.34 2jxxA12 PHE 69 HB2 -0.05 -0.04 0.12 -0.04 3.15 3.14 2jxxA12 PHE 69 HB3 -0.02 -0.01 0.04 -0.04 3.06 3.02 2jxxA12 PHE 69 HD2 -0.05 -0.03 -0.14 -0.04 7.28 7.02 2jxxA12 PHE 69 HE2 -0.18 0.03 -0.09 -0.04 7.38 7.10 2jxxA12 PHE 69 HZ -0.02 0.00 -0.00 -0.04 7.32 7.26 2jxxA12 PHE 70 H 0.27 0.36 0.15 -0.55 8.34 8.56 2jxxA12 PHE 70 HA -0.10 0.35 0.89 -0.75 4.62 5.00 2jxxA12 PHE 70 HB2 -0.27 -0.04 -0.08 -0.04 3.15 2.72 2jxxA12 PHE 70 HB3 -0.26 -0.12 -0.16 -0.04 3.06 2.48 2jxxA12 PHE 70 HD2 -0.58 -0.10 -0.55 -0.04 7.28 6.01 2jxxA12 PHE 70 HE2 -0.47 0.04 -0.10 -0.04 7.38 6.82 2jxxA12 PHE 70 HZ -0.41 0.03 -0.06 -0.04 7.32 6.84 2jxxA12 PHE 71 H 0.11 0.64 0.18 -0.55 8.34 8.72 2jxxA12 PHE 71 HA 0.08 0.15 0.71 -0.75 4.62 4.80 2jxxA12 PHE 71 HB2 0.03 0.06 0.09 -0.04 3.15 3.29 2jxxA12 PHE 71 HB3 -0.01 -0.01 0.11 -0.04 3.06 3.11 2jxxA12 PHE 71 HD2 0.01 0.09 0.08 -0.04 7.28 7.41 2jxxA12 PHE 71 HE2 0.01 0.13 -0.01 -0.04 7.38 7.47 2jxxA12 PHE 71 HZ 0.01 0.09 -0.16 -0.04 7.32 7.22 2jxxA12 ASP 72 H -0.13 0.24 0.09 -0.55 8.40 8.05 2jxxA12 ASP 72 HA -0.16 0.07 0.29 -0.75 4.63 4.08 2jxxA12 ASP 72 HB2 -0.83 0.01 -0.05 -0.04 2.71 1.80 2jxxA12 ASP 72 HB3 -0.50 0.17 0.17 -0.04 2.70 2.51 2jxxA12 GLY 73 H 0.07 0.02 -0.34 -0.55 8.43 7.64 2jxxA12 GLY 73 HA2 0.13 -0.02 0.17 -0.51 4.01 3.78 2jxxA12 GLY 73 HA3 0.07 0.17 0.55 -0.51 4.01 4.28 2jxxA12 THR 74 H -0.03 0.32 -0.59 -0.55 8.28 7.43 2jxxA12 THR 74 HA -0.09 0.09 0.64 -0.75 4.39 4.28 2jxxA12 THR 74 HB 0.03 0.11 0.20 -0.04 4.32 4.62 2jxxA12 THR 74 HG23 -0.03 -0.00 -0.12 -0.04 1.22 1.03 2jxxA12 LYS 75 H -0.31 0.20 0.14 -0.55 8.42 7.89 2jxxA12 LYS 75 HA -1.35 0.08 0.57 -0.75 4.32 2.87 2jxxA12 LYS 75 HB2 -0.50 0.04 0.12 -0.04 1.87 1.49 2jxxA12 LYS 75 HB3 -0.31 -0.02 0.10 -0.04 1.79 1.51 2jxxA12 LYS 75 HG2 -0.96 -0.02 -0.00 -0.04 1.46 0.44 2jxxA12 LYS 75 HG3 -0.26 0.00 -0.02 -0.04 1.46 1.15 2jxxA12 LYS 75 HD2 -0.21 -0.06 -0.28 -0.04 1.69 1.10 2jxxA12 LYS 75 HD3 -0.38 0.11 -0.18 -0.04 1.68 1.19 2jxxA12 LYS 75 HE2 -0.07 0.08 -0.03 -0.04 2.99 2.93 2jxxA12 LYS 75 HE3 -0.11 -0.09 0.01 -0.04 2.99 2.76 2jxxA12 LEU 76 H -0.39 0.55 0.35 -0.55 8.37 8.34 2jxxA12 LEU 76 HA -0.11 0.02 0.60 -0.75 4.35 4.11 2jxxA12 LEU 76 HB2 -0.05 0.07 0.13 -0.04 1.64 1.75 2jxxA12 LEU 76 HB3 -0.07 -0.14 0.01 -0.04 1.64 1.40 2jxxA12 LEU 76 HG -0.04 0.12 -0.07 -0.04 1.64 1.60 2jxxA12 LEU 76 HD13 0.06 -0.01 -0.20 -0.04 0.93 0.74 2jxxA12 LEU 76 HD23 0.04 -0.01 -0.14 -0.04 0.89 0.74 2jxxA12 SER 77 H -0.09 0.15 0.19 -0.55 8.46 8.17 2jxxA12 SER 77 HA -0.08 0.16 0.36 -0.75 4.49 4.18 2jxxA12 SER 77 HB2 -0.07 0.12 0.11 -0.04 3.95 4.07 2jxxA12 SER 77 HB3 -0.05 -0.18 0.12 -0.04 3.93 3.77 2jxxA12 GLY 78 H -0.07 -0.04 -0.05 -0.55 8.43 7.73 2jxxA12 GLY 78 HA2 -0.08 -0.06 0.26 -0.51 4.01 3.62 2jxxA12 GLY 78 HA3 -0.06 0.32 0.81 -0.51 4.01 4.57 2jxxA12 ARG 79 H -0.05 0.05 0.02 -0.55 8.46 7.93 2jxxA12 ARG 79 HA -0.04 0.22 0.77 -0.75 4.34 4.53 2jxxA12 ARG 79 HB2 -0.03 -0.01 0.03 -0.04 1.90 1.84 2jxxA12 ARG 79 HB3 -0.03 0.05 0.15 -0.04 1.80 1.94 2jxxA12 ARG 79 HG2 -0.03 0.06 -0.07 -0.04 1.67 1.59 2jxxA12 ARG 79 HG3 -0.03 -0.03 -0.21 -0.04 1.67 1.35 2jxxA12 ARG 79 HD2 -0.02 -0.00 -0.03 -0.04 3.22 3.12 2jxxA12 ARG 79 HD3 -0.02 0.02 -0.00 -0.04 3.22 3.17 2jxxA12 GLU 80 H -0.05 -0.11 -0.04 -0.55 8.60 7.84 2jxxA12 GLU 80 HA -0.04 0.24 0.90 -0.75 4.29 4.64 2jxxA12 GLU 80 HB2 -0.04 0.13 0.06 -0.04 2.09 2.19 2jxxA12 GLU 80 HB3 -0.04 0.03 0.05 -0.04 1.99 2.00 2jxxA12 GLU 80 HG2 -0.07 0.02 -0.17 -0.04 2.34 2.08 2jxxA12 GLU 80 HG3 -0.05 0.13 -0.02 -0.04 2.34 2.36 2jxxA12 LEU 81 H -0.05 0.17 0.13 -0.55 8.37 8.08 2jxxA12 LEU 81 HA -0.06 0.24 0.63 -0.75 4.35 4.41 2jxxA12 LEU 81 HB2 -0.04 -0.18 0.07 -0.04 1.64 1.44 2jxxA12 LEU 81 HB3 -0.05 0.31 0.00 -0.04 1.64 1.86 2jxxA12 LEU 81 HG -0.04 -0.06 -0.07 -0.04 1.64 1.44 2jxxA12 LEU 81 HD13 -0.03 0.01 0.01 -0.04 0.93 0.88 2jxxA12 LEU 81 HD23 -0.04 0.00 -0.53 -0.04 0.89 0.29 2jxxA12 PRO 82 HA -0.17 0.05 0.41 -0.51 4.44 4.22 2jxxA12 PRO 82 HB2 -0.11 0.03 -0.10 -0.04 2.28 2.07 2jxxA12 PRO 82 HB3 -0.12 0.03 0.01 -0.04 2.02 1.90 2jxxA12 PRO 82 HG2 -0.06 -0.04 0.06 -0.04 2.03 1.95 2jxxA12 PRO 82 HG3 -0.07 0.11 -0.14 -0.04 2.03 1.89 2jxxA12 PRO 82 HD2 -0.06 0.30 0.12 -0.04 3.68 3.99 2jxxA12 PRO 82 HD3 -0.08 0.16 0.10 -0.04 3.65 3.78 2jxxA12 ALA 83 H -0.06 0.36 -0.08 -0.55 8.40 8.07 2jxxA12 ALA 83 HA -0.05 0.17 0.39 -0.75 4.34 4.10 2jxxA12 ALA 83 HB3 -0.03 0.02 0.04 -0.04 1.41 1.39 2jxxA12 ASP 84 H -0.05 0.02 -0.43 -0.55 8.40 7.39 2jxxA12 ASP 84 HA -0.02 0.11 0.42 -0.75 4.63 4.38 2jxxA12 ASP 84 HB2 -0.03 -0.02 0.12 -0.04 2.71 2.74 2jxxA12 ASP 84 HB3 -0.04 0.11 0.20 -0.04 2.70 2.92 2jxxA12 LEU 85 H -0.08 0.29 -0.15 -0.55 8.37 7.88 2jxxA12 LEU 85 HA 0.04 0.06 0.40 -0.75 4.35 4.10 2jxxA12 LEU 85 HB2 -0.32 0.01 0.10 -0.04 1.64 1.39 2jxxA12 LEU 85 HB3 -0.32 0.01 0.03 -0.04 1.64 1.32 2jxxA12 LEU 85 HG -0.08 0.06 -0.03 -0.04 1.64 1.55 2jxxA12 LEU 85 HD13 -0.18 -0.04 -0.11 -0.04 0.93 0.56 2jxxA12 LEU 85 HD23 0.07 -0.00 -0.03 -0.04 0.89 0.89 2jxxA12 GLY 86 H -0.06 0.17 -0.49 -0.55 8.43 7.50 2jxxA12 GLY 86 HA2 0.00 0.09 0.24 -0.51 4.01 3.84 2jxxA12 GLY 86 HA3 0.07 0.11 0.69 -0.51 4.01 4.37 2jxxA12 MET 87 H -0.16 0.31 0.07 -0.55 8.47 8.15 2jxxA12 MET 87 HA -0.09 0.05 0.44 -0.75 4.52 4.16 2jxxA12 MET 87 HB2 -0.18 -0.02 0.00 -0.04 2.15 1.91 2jxxA12 MET 87 HB3 -0.15 -0.01 0.07 -0.04 2.03 1.90 2jxxA12 MET 87 HG2 -0.63 -0.00 -0.00 -0.04 2.63 1.95 2jxxA12 MET 87 HG3 -0.72 0.00 -0.02 -0.04 2.56 1.78 2jxxA12 MET 87 HE3 -0.46 0.01 -0.05 -0.04 2.10 1.56 2jxxA12 GLU 88 H -0.03 0.10 0.11 -0.55 8.60 8.23 2jxxA12 GLU 88 HA -0.02 0.18 0.51 -0.75 4.29 4.21 2jxxA12 GLU 88 HB2 -0.00 -0.17 0.16 -0.04 2.09 2.04 2jxxA12 GLU 88 HB3 -0.00 0.18 -0.01 -0.04 1.99 2.11 2jxxA12 GLU 88 HG2 0.02 0.08 -0.05 -0.04 2.34 2.34 2jxxA12 GLU 88 HG3 0.02 0.02 -0.10 -0.04 2.34 2.24 2jxxA12 SER 89 H -0.01 0.22 0.11 -0.55 8.46 8.24 2jxxA12 SER 89 HA -0.02 -0.12 0.26 -0.75 4.49 3.86 2jxxA12 SER 89 HB2 -0.00 0.08 0.13 -0.04 3.95 4.11 2jxxA12 SER 89 HB3 -0.01 0.02 0.26 -0.04 3.93 4.16 2jxxA12 GLY 90 H 0.00 -0.01 -0.68 -0.55 8.43 7.20 2jxxA12 GLY 90 HA2 0.01 0.36 0.59 -0.51 4.01 4.46 2jxxA12 GLY 90 HA3 0.01 -0.02 0.44 -0.51 4.01 3.93 2jxxA12 ASP 91 H 0.01 0.23 0.14 -0.55 8.40 8.24 2jxxA12 ASP 91 HA 0.06 0.18 0.52 -0.75 4.63 4.63 2jxxA12 ASP 91 HB2 -0.02 0.00 0.12 -0.04 2.71 2.77 2jxxA12 ASP 91 HB3 -0.01 0.04 0.05 -0.04 2.70 2.73 2jxxA12 LEU 92 H 0.14 0.18 0.18 -0.55 8.37 8.33 2jxxA12 LEU 92 HA 0.09 0.27 0.95 -0.75 4.35 4.90 2jxxA12 LEU 92 HB2 0.08 0.05 -0.12 -0.04 1.64 1.60 2jxxA12 LEU 92 HB3 0.12 -0.07 0.10 -0.04 1.64 1.75 2jxxA12 LEU 92 HG 0.10 0.03 -0.18 -0.04 1.64 1.55 2jxxA12 LEU 92 HD13 0.07 0.02 -0.02 -0.04 0.93 0.95 2jxxA12 LEU 92 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.84 2jxxA12 ILE 93 H 0.11 0.62 0.40 -0.55 8.25 8.83 2jxxA12 ILE 93 HA 0.21 0.19 1.01 -0.75 4.18 4.83 2jxxA12 ILE 93 HB 0.13 0.00 0.07 -0.04 1.89 2.05 2jxxA12 ILE 93 HG12 0.06 0.01 -0.13 -0.04 1.49 1.39 2jxxA12 ILE 93 HG13 0.07 -0.02 -0.29 -0.04 1.21 0.92 2jxxA12 ILE 93 HG23 0.24 0.04 0.03 -0.04 0.93 1.21 2jxxA12 ILE 93 HD13 0.02 -0.01 -0.14 -0.04 0.88 0.70 2jxxA12 GLU 94 H 0.20 0.43 0.42 -0.55 8.60 9.10 2jxxA12 GLU 94 HA 0.12 0.36 0.86 -0.75 4.29 4.88 2jxxA12 GLU 94 HB2 0.39 -0.18 0.07 -0.04 2.09 2.32 2jxxA12 GLU 94 HB3 0.53 0.02 -0.02 -0.04 1.99 2.48 2jxxA12 GLU 94 HG2 0.21 0.10 -0.13 -0.04 2.34 2.47 2jxxA12 GLU 94 HG3 0.22 0.00 -0.21 -0.04 2.34 2.32 2jxxA12 VAL 95 H 0.09 0.33 0.17 -0.55 8.24 8.28 2jxxA12 VAL 95 HA -0.23 0.43 0.87 -0.75 4.13 4.45 2jxxA12 VAL 95 HB -0.17 -0.02 -0.15 -0.04 2.12 1.73 2jxxA12 VAL 95 HG13 -0.13 -0.01 -0.15 -0.04 0.97 0.64 2jxxA12 VAL 95 HG23 -1.32 0.01 -0.28 -0.04 0.95 -0.68 2jxxA12 TRP 96 H 0.28 0.39 -0.10 -0.55 7.97 7.98 2jxxA12 TRP 96 HA -0.11 0.10 0.81 -0.75 4.62 4.66 2jxxA12 TRP 96 HB2 -0.03 -0.04 0.08 -0.04 3.23 3.20 2jxxA12 TRP 96 HB3 -0.17 0.05 0.03 -0.04 3.23 3.10 2jxxA12 TRP 96 HD1 -0.15 -0.15 -0.52 -0.04 7.22 6.36 2jxxA12 TRP 96 HE1 -0.20 -0.01 -0.14 -0.04 10.20 9.80 2jxxA12 TRP 96 HE3 -0.36 0.01 -0.04 -0.04 7.59 7.16 2jxxA12 TRP 96 HZ2 -0.25 -0.02 -0.07 -0.04 7.44 7.06 2jxxA12 TRP 96 HZ3 -0.23 0.02 -0.03 -0.04 7.13 6.86 2jxxA12 TRP 96 HH2 -0.20 0.03 -0.03 -0.04 7.19 6.95 2jxxA12 GLY 97 H 0.02 0.25 0.02 -0.55 8.43 8.18 2jxxA12 GLY 97 HA2 0.06 0.10 0.16 -0.51 4.01 3.82 2jxxA12 GLY 97 HA3 0.07 0.12 0.45 -0.51 4.01 4.14