============================================================================= 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. PHE 5 1.000 -13.008 -22.501 30.335 -99.200 -91.000 HIS 39 0.900 -7.105 -12.711 26.307 -99.200 -91.000 TYR 42 0.840 -12.305 -15.084 15.746 -99.200 -91.000 HIS 46 0.900 -5.735 -17.370 29.379 -99.200 -91.000 TYR 47 0.840 -6.035 -23.041 22.711 -99.200 -91.000 PHE 49 1.000 -0.549 -19.688 20.951 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xjhA1 MET 1 HA 0.01 -0.08 0.22 -0.75 4.52 3.92 1xjhA1 MET 1 HB2 0.00 -0.02 0.03 -0.04 2.15 2.12 1xjhA1 MET 1 HB3 0.00 0.00 -0.03 -0.04 2.03 1.97 1xjhA1 MET 1 HG2 0.00 -0.01 0.02 -0.04 2.63 2.60 1xjhA1 MET 1 HG3 0.00 -0.00 0.05 -0.04 2.56 2.56 1xjhA1 MET 1 HE3 0.00 -0.00 0.02 -0.04 2.10 2.07 1xjhA1 ASP 2 H 0.01 0.19 0.15 -0.55 8.40 8.20 1xjhA1 ASP 2 HA 0.01 0.12 0.59 -0.75 4.63 4.60 1xjhA1 ASP 2 HB2 0.01 0.11 -0.28 -0.04 2.71 2.52 1xjhA1 ASP 2 HB3 0.01 -0.03 -0.09 -0.04 2.70 2.55 1xjhA1 VAL 3 H 0.03 0.25 0.16 -0.55 8.24 8.13 1xjhA1 VAL 3 HA 0.03 0.13 0.76 -0.75 4.13 4.30 1xjhA1 VAL 3 HB 0.02 0.07 -0.15 -0.04 2.12 2.03 1xjhA1 VAL 3 HG13 0.05 -0.00 -0.03 -0.04 0.97 0.95 1xjhA1 VAL 3 HG23 0.06 -0.01 0.02 -0.04 0.95 0.97 1xjhA1 GLU 4 H 0.06 0.20 0.08 -0.55 8.60 8.39 1xjhA1 GLU 4 HA 0.04 0.17 0.61 -0.75 4.29 4.36 1xjhA1 GLU 4 HB2 0.06 0.01 0.12 -0.04 2.09 2.24 1xjhA1 GLU 4 HB3 0.04 0.03 0.19 -0.04 1.99 2.21 1xjhA1 GLU 4 HG2 0.03 0.05 -0.08 -0.04 2.34 2.30 1xjhA1 GLU 4 HG3 0.03 -0.05 -0.13 -0.04 2.34 2.16 1xjhA1 PHE 5 H 0.14 0.19 -0.64 -0.55 8.34 7.47 1xjhA1 PHE 5 HA 0.00 0.14 0.70 -0.75 4.62 4.70 1xjhA1 PHE 5 HB2 -0.01 0.03 -0.17 -0.04 3.15 2.96 1xjhA1 PHE 5 HB3 -0.01 -0.02 0.09 -0.04 3.06 3.08 1xjhA1 PHE 5 HD2 -0.02 0.01 -0.08 -0.04 7.28 7.16 1xjhA1 PHE 5 HE2 -0.00 -0.03 -0.02 -0.04 7.38 7.28 1xjhA1 PHE 5 HZ 0.03 0.02 -0.03 -0.04 7.32 7.29 1xjhA1 LYS 6 H -0.15 0.32 0.05 -0.55 8.42 8.08 1xjhA1 LYS 6 HA 0.00 0.08 0.59 -0.75 4.32 4.25 1xjhA1 LYS 6 HB2 -0.00 0.04 -0.16 -0.04 1.87 1.70 1xjhA1 LYS 6 HB3 0.02 0.01 -0.03 -0.04 1.79 1.75 1xjhA1 LYS 6 HG2 0.05 0.05 -0.03 -0.04 1.46 1.49 1xjhA1 LYS 6 HG3 0.05 -0.09 -0.53 -0.04 1.46 0.85 1xjhA1 LYS 6 HD2 0.02 0.01 -0.06 -0.04 1.69 1.62 1xjhA1 LYS 6 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 1xjhA1 LYS 6 HE2 0.03 -0.03 0.02 -0.04 2.99 2.97 1xjhA1 LYS 6 HE3 0.04 0.23 0.07 -0.04 2.99 3.28 1xjhA1 CYS 7 H 0.02 0.16 0.07 -0.55 8.50 8.20 1xjhA1 CYS 7 HA 0.00 -0.02 0.43 -0.75 4.58 4.24 1xjhA1 CYS 7 HB2 0.22 0.09 0.06 -0.04 2.97 3.29 1xjhA1 CYS 7 HB3 0.19 0.05 0.07 -0.04 2.97 3.24 1xjhA1 THR 8 H -0.01 0.12 0.20 -0.55 8.28 8.04 1xjhA1 THR 8 HA -0.01 0.16 0.37 -0.75 4.39 4.16 1xjhA1 THR 8 HB -0.01 0.05 0.13 -0.04 4.32 4.45 1xjhA1 THR 8 HG23 -0.04 0.02 0.08 -0.04 1.22 1.25 1xjhA1 CYS 9 H 0.01 -0.16 -0.48 -0.55 8.50 7.32 1xjhA1 CYS 9 HA -0.04 0.25 0.76 -0.75 4.58 4.80 1xjhA1 CYS 9 HB2 -0.18 0.03 0.07 -0.04 2.97 2.86 1xjhA1 CYS 9 HB3 -0.10 0.13 -0.02 -0.04 2.97 2.94 1xjhA1 SER 10 H -0.03 0.08 0.12 -0.55 8.46 8.08 1xjhA1 SER 10 HA 0.01 0.16 0.39 -0.75 4.49 4.31 1xjhA1 SER 10 HB2 -0.07 -0.01 -0.16 -0.04 3.95 3.67 1xjhA1 SER 10 HB3 -0.05 -0.17 0.02 -0.04 3.93 3.68 1xjhA1 ARG 11 H -0.08 0.31 0.16 -0.55 8.46 8.30 1xjhA1 ARG 11 HA -0.48 0.05 0.38 -0.75 4.34 3.54 1xjhA1 ARG 11 HB2 -0.48 0.07 0.16 -0.04 1.90 1.61 1xjhA1 ARG 11 HB3 -0.25 0.06 0.07 -0.04 1.80 1.64 1xjhA1 ARG 11 HG2 -0.37 -0.03 -0.03 -0.04 1.67 1.20 1xjhA1 ARG 11 HG3 -1.81 -0.00 0.07 -0.04 1.67 -0.12 1xjhA1 ARG 11 HD2 -0.58 0.04 0.03 -0.04 3.22 2.67 1xjhA1 ARG 11 HD3 -0.39 0.03 0.05 -0.04 3.22 2.86 1xjhA1 GLU 12 H -0.09 0.11 -0.32 -0.55 8.60 7.76 1xjhA1 GLU 12 HA -0.03 0.10 0.33 -0.75 4.29 3.94 1xjhA1 GLU 12 HB2 -0.05 0.02 0.05 -0.04 2.09 2.06 1xjhA1 GLU 12 HB3 -0.06 0.03 -0.05 -0.04 1.99 1.87 1xjhA1 GLU 12 HG2 -0.04 0.07 -0.04 -0.04 2.34 2.30 1xjhA1 GLU 12 HG3 -0.03 0.00 -0.02 -0.04 2.34 2.25 1xjhA1 ARG 13 H -0.07 0.41 -0.29 -0.55 8.46 7.95 1xjhA1 ARG 13 HA -0.05 0.15 0.51 -0.75 4.34 4.19 1xjhA1 ARG 13 HB2 -0.10 0.05 0.18 -0.04 1.90 1.99 1xjhA1 ARG 13 HB3 -0.10 -0.04 0.02 -0.04 1.80 1.64 1xjhA1 ARG 13 HG2 -0.89 0.00 0.02 -0.04 1.67 0.75 1xjhA1 ARG 13 HG3 -0.59 0.08 0.01 -0.04 1.67 1.14 1xjhA1 ARG 13 HD2 -0.16 -0.09 -0.12 -0.04 3.22 2.81 1xjhA1 ARG 13 HD3 -0.18 -0.08 0.01 -0.04 3.22 2.93 1xjhA1 CYS 14 H 0.04 0.19 -0.06 -0.55 8.50 8.12 1xjhA1 CYS 14 HA 0.12 -0.04 0.45 -0.75 4.58 4.35 1xjhA1 CYS 14 HB2 0.23 -0.12 0.11 -0.04 2.97 3.14 1xjhA1 CYS 14 HB3 0.16 0.16 0.11 -0.04 2.97 3.36 1xjhA1 ALA 15 H 0.05 0.56 -0.13 -0.55 8.40 8.34 1xjhA1 ALA 15 HA -0.31 0.03 0.35 -0.75 4.34 3.65 1xjhA1 ALA 15 HB3 0.07 0.03 0.04 -0.04 1.41 1.50 1xjhA1 ASP 16 H -0.02 0.49 -0.17 -0.55 8.40 8.15 1xjhA1 ASP 16 HA -0.03 0.05 0.43 -0.75 4.63 4.33 1xjhA1 ASP 16 HB2 -0.00 0.06 0.16 -0.04 2.71 2.88 1xjhA1 ASP 16 HB3 0.03 0.05 0.19 -0.04 2.70 2.94 1xjhA1 ALA 17 H 0.01 0.39 -0.22 -0.55 8.40 8.03 1xjhA1 ALA 17 HA 0.00 0.04 0.39 -0.75 4.34 4.01 1xjhA1 ALA 17 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 1xjhA1 LEU 18 H -0.16 0.30 -0.35 -0.55 8.37 7.61 1xjhA1 LEU 18 HA -0.14 0.03 0.52 -0.75 4.35 4.01 1xjhA1 LEU 18 HB2 -0.48 -0.03 0.01 -0.04 1.64 1.10 1xjhA1 LEU 18 HB3 -0.43 0.14 0.16 -0.04 1.64 1.47 1xjhA1 LEU 18 HG -0.23 0.06 -0.27 -0.04 1.64 1.16 1xjhA1 LEU 18 HD13 -0.16 -0.02 -0.05 -0.04 0.93 0.66 1xjhA1 LEU 18 HD23 -0.73 -0.03 -0.10 -0.04 0.89 -0.01 1xjhA1 LYS 19 H -0.11 0.53 0.00 -0.55 8.42 8.28 1xjhA1 LYS 19 HA -0.06 -0.02 0.31 -0.75 4.32 3.79 1xjhA1 LYS 19 HB2 -0.06 0.09 0.14 -0.04 1.87 2.00 1xjhA1 LYS 19 HB3 -0.03 0.07 0.06 -0.04 1.79 1.85 1xjhA1 LYS 19 HG2 -0.04 -0.06 -0.00 -0.04 1.46 1.32 1xjhA1 LYS 19 HG3 -0.03 -0.06 -0.06 -0.04 1.46 1.28 1xjhA1 LYS 19 HD2 -0.02 0.05 -0.03 -0.04 1.69 1.65 1xjhA1 LYS 19 HD3 -0.02 -0.00 -0.06 -0.04 1.68 1.56 1xjhA1 LYS 19 HE2 -0.02 -0.06 -0.07 -0.04 2.99 2.80 1xjhA1 LYS 19 HE3 -0.01 -0.06 -0.20 -0.04 2.99 2.68 1xjhA1 THR 20 H -0.04 0.27 -0.42 -0.55 8.28 7.54 1xjhA1 THR 20 HA -0.02 0.06 0.51 -0.75 4.39 4.18 1xjhA1 THR 20 HB -0.01 -0.07 0.07 -0.04 4.32 4.27 1xjhA1 THR 20 HG23 -0.01 0.02 -0.00 -0.04 1.22 1.18 1xjhA1 LEU 21 H -0.04 0.39 -0.29 -0.55 8.37 7.87 1xjhA1 LEU 21 HA -0.02 0.03 0.46 -0.75 4.35 4.06 1xjhA1 LEU 21 HB2 -0.05 0.10 0.06 -0.04 1.64 1.71 1xjhA1 LEU 21 HB3 -0.03 -0.09 0.06 -0.04 1.64 1.54 1xjhA1 LEU 21 HG -0.05 0.19 0.17 -0.04 1.64 1.90 1xjhA1 LEU 21 HD13 -0.05 -0.04 0.02 -0.04 0.93 0.81 1xjhA1 LEU 21 HD23 -0.02 -0.03 0.01 -0.04 0.89 0.81 1xjhA1 PRO 22 HA -0.01 0.11 0.41 -0.51 4.44 4.44 1xjhA1 PRO 22 HB2 -0.01 -0.20 0.10 -0.04 2.28 2.13 1xjhA1 PRO 22 HB3 -0.01 0.05 0.13 -0.04 2.02 2.14 1xjhA1 PRO 22 HG2 -0.01 0.04 0.11 -0.04 2.03 2.12 1xjhA1 PRO 22 HG3 -0.01 0.11 0.12 -0.04 2.03 2.22 1xjhA1 PRO 22 HD2 -0.01 0.04 0.20 -0.04 3.68 3.87 1xjhA1 PRO 22 HD3 -0.01 0.21 0.25 -0.04 3.65 4.05 1xjhA1 ASP 23 H -0.01 0.20 0.20 -0.55 8.40 8.25 1xjhA1 ASP 23 HA -0.01 0.15 0.38 -0.75 4.63 4.39 1xjhA1 ASP 23 HB2 -0.01 -0.05 0.15 -0.04 2.71 2.77 1xjhA1 ASP 23 HB3 -0.01 0.02 0.04 -0.04 2.70 2.71 1xjhA1 GLU 24 H -0.01 0.10 -0.14 -0.55 8.60 8.01 1xjhA1 GLU 24 HA -0.00 0.10 0.41 -0.75 4.29 4.04 1xjhA1 GLU 24 HB2 -0.00 0.06 0.03 -0.04 2.09 2.13 1xjhA1 GLU 24 HB3 -0.00 0.03 0.07 -0.04 1.99 2.05 1xjhA1 GLU 24 HG2 -0.01 -0.10 0.02 -0.04 2.34 2.21 1xjhA1 GLU 24 HG3 -0.00 0.06 -0.12 -0.04 2.34 2.23 1xjhA1 GLU 25 H -0.01 0.14 -0.36 -0.55 8.60 7.82 1xjhA1 GLU 25 HA -0.00 0.07 0.45 -0.75 4.29 4.06 1xjhA1 GLU 25 HB2 -0.01 -0.04 0.08 -0.04 2.09 2.08 1xjhA1 GLU 25 HB3 -0.01 0.15 0.10 -0.04 1.99 2.19 1xjhA1 GLU 25 HG2 -0.01 0.01 -0.16 -0.04 2.34 2.14 1xjhA1 GLU 25 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.31 1xjhA1 VAL 26 H -0.01 0.53 -0.12 -0.55 8.24 8.09 1xjhA1 VAL 26 HA -0.01 0.01 0.36 -0.75 4.13 3.73 1xjhA1 VAL 26 HB -0.02 0.09 0.07 -0.04 2.12 2.22 1xjhA1 VAL 26 HG13 -0.02 -0.02 -0.15 -0.04 0.97 0.74 1xjhA1 VAL 26 HG23 -0.04 0.04 -0.09 -0.04 0.95 0.82 1xjhA1 ASP 27 H -0.01 0.58 -0.15 -0.55 8.40 8.28 1xjhA1 ASP 27 HA 0.00 -0.02 0.36 -0.75 4.63 4.22 1xjhA1 ASP 27 HB2 -0.00 0.05 0.09 -0.04 2.71 2.80 1xjhA1 ASP 27 HB3 -0.00 0.05 0.11 -0.04 2.70 2.82 1xjhA1 SER 28 H -0.00 0.44 -0.32 -0.55 8.46 8.04 1xjhA1 SER 28 HA 0.00 0.01 0.38 -0.75 4.49 4.13 1xjhA1 SER 28 HB2 0.00 0.10 0.18 -0.04 3.95 4.19 1xjhA1 SER 28 HB3 0.00 -0.05 0.02 -0.04 3.93 3.86 1xjhA1 ILE 29 H 0.00 0.49 -0.15 -0.55 8.25 8.04 1xjhA1 ILE 29 HA 0.01 0.05 0.46 -0.75 4.18 3.94 1xjhA1 ILE 29 HB 0.01 0.08 0.10 -0.04 1.89 2.04 1xjhA1 ILE 29 HG12 0.01 -0.03 0.03 -0.04 1.49 1.45 1xjhA1 ILE 29 HG13 0.00 0.16 0.08 -0.04 1.21 1.41 1xjhA1 ILE 29 HG23 0.02 -0.01 -0.01 -0.04 0.93 0.89 1xjhA1 ILE 29 HD13 -0.00 -0.02 -0.03 -0.04 0.88 0.78 1xjhA1 LEU 30 H 0.01 0.54 -0.13 -0.55 8.37 8.23 1xjhA1 LEU 30 HA 0.02 -0.12 0.36 -0.75 4.35 3.86 1xjhA1 LEU 30 HB2 0.01 0.15 0.12 -0.04 1.64 1.88 1xjhA1 LEU 30 HB3 0.02 -0.06 0.02 -0.04 1.64 1.58 1xjhA1 LEU 30 HG 0.02 0.17 -0.06 -0.04 1.64 1.73 1xjhA1 LEU 30 HD13 0.02 -0.02 -0.15 -0.04 0.93 0.73 1xjhA1 LEU 30 HD23 0.04 -0.05 -0.27 -0.04 0.89 0.57 1xjhA1 ALA 31 H 0.01 0.56 -0.24 -0.55 8.40 8.18 1xjhA1 ALA 31 HA 0.01 0.01 0.46 -0.75 4.34 4.06 1xjhA1 ALA 31 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 1xjhA1 GLU 32 H 0.01 0.25 -0.40 -0.55 8.60 7.91 1xjhA1 GLU 32 HA 0.01 0.13 0.84 -0.75 4.29 4.52 1xjhA1 GLU 32 HB2 0.01 0.05 0.11 -0.04 2.09 2.22 1xjhA1 GLU 32 HB3 0.01 -0.06 0.10 -0.04 1.99 1.99 1xjhA1 GLU 32 HG2 0.01 0.02 -0.03 -0.04 2.34 2.29 1xjhA1 GLU 32 HG3 0.01 0.07 -0.18 -0.04 2.34 2.19 1xjhA1 ASP 33 H 0.01 0.34 0.23 -0.55 8.40 8.43 1xjhA1 ASP 33 HA 0.01 0.15 0.81 -0.75 4.63 4.85 1xjhA1 ASP 33 HB2 0.01 -0.01 -0.08 -0.04 2.71 2.60 1xjhA1 ASP 33 HB3 0.02 0.09 0.11 -0.04 2.70 2.88 1xjhA1 GLY 34 H 0.02 0.23 0.25 -0.55 8.43 8.38 1xjhA1 GLY 34 HA2 0.02 0.11 0.50 -0.51 4.01 4.12 1xjhA1 GLY 34 HA3 0.02 0.07 0.52 -0.51 4.01 4.10 1xjhA1 GLU 35 H 0.03 0.24 -0.48 -0.55 8.60 7.84 1xjhA1 GLU 35 HA 0.06 0.09 0.72 -0.75 4.29 4.40 1xjhA1 GLU 35 HB2 0.06 -0.03 0.05 -0.04 2.09 2.13 1xjhA1 GLU 35 HB3 0.04 0.02 -0.15 -0.04 1.99 1.85 1xjhA1 GLU 35 HG2 0.03 0.15 -0.13 -0.04 2.34 2.35 1xjhA1 GLU 35 HG3 0.04 -0.02 -0.28 -0.04 2.34 2.04 1xjhA1 ILE 36 H 0.12 0.63 0.36 -0.55 8.25 8.80 1xjhA1 ILE 36 HA 0.06 0.13 0.77 -0.75 4.18 4.39 1xjhA1 ILE 36 HB 0.14 -0.03 0.06 -0.04 1.89 2.02 1xjhA1 ILE 36 HG12 0.02 0.05 -0.08 -0.04 1.49 1.44 1xjhA1 ILE 36 HG13 0.05 -0.07 -0.57 -0.04 1.21 0.58 1xjhA1 ILE 36 HG23 0.03 0.00 -0.18 -0.04 0.93 0.75 1xjhA1 ILE 36 HD13 -0.00 0.01 -0.10 -0.04 0.88 0.76 1xjhA1 ASP 37 H 0.07 0.24 0.10 -0.55 8.40 8.27 1xjhA1 ASP 37 HA 0.16 0.23 0.96 -0.75 4.63 5.22 1xjhA1 ASP 37 HB2 0.09 -0.00 -0.04 -0.04 2.71 2.72 1xjhA1 ASP 37 HB3 0.08 0.01 0.15 -0.04 2.70 2.91 1xjhA1 MET 38 H 0.18 0.56 0.27 -0.55 8.47 8.93 1xjhA1 MET 38 HA -0.28 0.15 0.78 -0.75 4.52 4.41 1xjhA1 MET 38 HB2 -0.17 0.05 0.03 -0.04 2.15 2.02 1xjhA1 MET 38 HB3 -0.07 0.04 -0.19 -0.04 2.03 1.76 1xjhA1 MET 38 HG2 0.20 -0.03 -0.17 -0.04 2.63 2.59 1xjhA1 MET 38 HG3 0.16 -0.03 -0.25 -0.04 2.56 2.40 1xjhA1 MET 38 HE3 -0.07 0.02 -0.18 -0.04 2.10 1.83 1xjhA1 HIS 39 H -0.79 0.18 0.10 -0.55 8.41 7.36 1xjhA1 HIS 39 HA -0.23 0.19 0.44 -0.75 4.63 4.27 1xjhA1 HIS 39 HB2 -0.07 -0.01 -0.16 -0.04 3.26 2.98 1xjhA1 HIS 39 HB3 -0.46 0.06 -0.09 -0.04 3.20 2.67 1xjhA1 HIS 39 HD2 0.08 0.03 -0.01 -0.04 6.97 7.03 1xjhA1 HIS 39 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.70 1xjhA1 CYS 40 H 0.17 0.69 0.06 -0.55 8.50 8.87 1xjhA1 CYS 40 HA 0.20 0.04 0.43 -0.75 4.58 4.49 1xjhA1 CYS 40 HB2 0.28 0.21 0.14 -0.04 2.97 3.56 1xjhA1 CYS 40 HB3 0.15 -0.23 0.19 -0.04 2.97 3.03 1xjhA1 ASP 41 H 0.17 0.19 0.14 -0.55 8.40 8.34 1xjhA1 ASP 41 HA 0.01 0.16 0.34 -0.75 4.63 4.38 1xjhA1 ASP 41 HB2 0.06 0.06 0.14 -0.04 2.71 2.93 1xjhA1 ASP 41 HB3 0.09 -0.03 0.04 -0.04 2.70 2.76 1xjhA1 TYR 42 H 0.28 -0.16 -0.51 -0.55 8.29 7.35 1xjhA1 TYR 42 HA -0.01 0.25 0.67 -0.75 4.56 4.73 1xjhA1 TYR 42 HB2 0.02 -0.18 0.02 -0.04 3.06 2.88 1xjhA1 TYR 42 HB3 0.00 0.07 -0.04 -0.04 2.98 2.97 1xjhA1 TYR 42 HD2 0.01 -0.07 -0.07 -0.04 7.15 6.98 1xjhA1 TYR 42 HE2 -0.00 0.05 -0.03 -0.04 6.85 6.83 1xjhA1 CYS 43 H 0.12 -0.11 -0.02 -0.55 8.50 7.95 1xjhA1 CYS 43 HA 0.01 0.29 0.74 -0.75 4.58 4.87 1xjhA1 CYS 43 HB2 -0.03 0.11 0.17 -0.04 2.97 3.18 1xjhA1 CYS 43 HB3 0.04 0.11 -0.12 -0.04 2.97 2.96 1xjhA1 GLY 44 H 0.03 0.41 0.12 -0.55 8.43 8.44 1xjhA1 GLY 44 HA2 -0.03 0.09 0.24 -0.51 4.01 3.80 1xjhA1 GLY 44 HA3 -0.02 0.15 0.41 -0.51 4.01 4.04 1xjhA1 ASN 45 H 0.02 -0.07 -0.40 -0.55 8.53 7.54 1xjhA1 ASN 45 HA 0.07 0.13 0.42 -0.75 4.76 4.63 1xjhA1 ASN 45 HB2 0.02 -0.19 0.04 -0.04 2.88 2.71 1xjhA1 ASN 45 HB3 -0.11 0.11 -0.07 -0.04 2.79 2.67 1xjhA1 ASN 45 HD21 -0.08 -0.23 -0.09 -0.04 7.03 6.59 1xjhA1 ASN 45 HD22 -0.26 0.21 -0.13 -0.04 7.74 7.52 1xjhA1 HIS 46 H 0.25 0.13 0.17 -0.55 8.41 8.41 1xjhA1 HIS 46 HA 0.11 0.20 0.54 -0.75 4.63 4.73 1xjhA1 HIS 46 HB2 0.04 -0.02 0.09 -0.04 3.26 3.33 1xjhA1 HIS 46 HB3 0.01 0.02 -0.11 -0.04 3.20 3.08 1xjhA1 HIS 46 HD2 0.16 0.09 -0.01 -0.04 6.97 7.17 1xjhA1 HIS 46 HE1 0.01 0.06 -0.13 -0.04 7.75 7.65 1xjhA1 TYR 47 H 0.17 0.63 0.36 -0.55 8.29 8.90 1xjhA1 TYR 47 HA -0.03 0.08 0.67 -0.75 4.56 4.52 1xjhA1 TYR 47 HB2 0.12 0.03 -0.03 -0.04 3.06 3.14 1xjhA1 TYR 47 HB3 -0.46 0.05 -0.03 -0.04 2.98 2.50 1xjhA1 TYR 47 HD2 -0.01 0.02 -0.03 -0.04 7.15 7.09 1xjhA1 TYR 47 HE2 0.01 -0.05 -0.03 -0.04 6.85 6.74 1xjhA1 LEU 48 H -0.06 0.17 0.20 -0.55 8.37 8.13 1xjhA1 LEU 48 HA 0.07 0.34 1.13 -0.75 4.35 5.14 1xjhA1 LEU 48 HB2 -0.04 -0.03 0.09 -0.04 1.64 1.61 1xjhA1 LEU 48 HB3 0.01 0.04 0.02 -0.04 1.64 1.66 1xjhA1 LEU 48 HG 0.02 -0.07 -0.13 -0.04 1.64 1.43 1xjhA1 LEU 48 HD13 0.01 0.01 -0.04 -0.04 0.93 0.86 1xjhA1 LEU 48 HD23 0.07 0.03 -0.10 -0.04 0.89 0.85 1xjhA1 PHE 49 H 0.19 0.69 0.37 -0.55 8.34 9.03 1xjhA1 PHE 49 HA 0.02 0.06 0.83 -0.75 4.62 4.78 1xjhA1 PHE 49 HB2 0.01 0.01 0.05 -0.04 3.15 3.19 1xjhA1 PHE 49 HB3 0.01 0.01 -0.03 -0.04 3.06 3.00 1xjhA1 PHE 49 HD2 0.01 0.03 -0.17 -0.04 7.28 7.11 1xjhA1 PHE 49 HE2 -0.00 0.01 -0.18 -0.04 7.38 7.17 1xjhA1 PHE 49 HZ -0.10 -0.09 -0.24 -0.04 7.32 6.85 1xjhA1 ASN 50 H 0.11 0.09 0.21 -0.55 8.53 8.39 1xjhA1 ASN 50 HA 0.07 0.32 0.95 -0.75 4.76 5.35 1xjhA1 ASN 50 HB2 0.03 0.09 0.27 -0.04 2.88 3.24 1xjhA1 ASN 50 HB3 0.04 0.10 0.04 -0.04 2.79 2.93 1xjhA1 ASN 50 HD21 0.01 0.09 -0.03 -0.04 7.03 7.07 1xjhA1 ASN 50 HD22 0.01 0.03 0.01 -0.04 7.74 7.75 1xjhA1 ALA 51 H 0.04 0.41 0.22 -0.55 8.40 8.51 1xjhA1 ALA 51 HA 0.03 0.10 0.34 -0.75 4.34 4.06 1xjhA1 ALA 51 HB3 0.02 0.05 0.12 -0.04 1.41 1.55 1xjhA1 MET 52 H 0.03 0.11 -0.12 -0.55 8.47 7.94 1xjhA1 MET 52 HA 0.02 0.15 0.48 -0.75 4.52 4.42 1xjhA1 MET 52 HB2 0.02 -0.03 0.07 -0.04 2.15 2.16 1xjhA1 MET 52 HB3 0.01 0.07 0.03 -0.04 2.03 2.10 1xjhA1 MET 52 HG2 0.02 -0.05 0.06 -0.04 2.63 2.61 1xjhA1 MET 52 HG3 0.01 0.06 0.03 -0.04 2.56 2.62 1xjhA1 MET 52 HE3 0.01 0.01 -0.17 -0.04 2.10 1.91 1xjhA1 ASP 53 H 0.04 0.04 -0.18 -0.55 8.40 7.76 1xjhA1 ASP 53 HA 0.04 0.11 0.46 -0.75 4.63 4.48 1xjhA1 ASP 53 HB2 0.03 0.01 0.15 -0.04 2.71 2.86 1xjhA1 ASP 53 HB3 0.11 -0.06 0.22 -0.04 2.70 2.93 1xjhA1 ILE 54 H 0.07 0.57 -0.08 -0.55 8.25 8.26 1xjhA1 ILE 54 HA 0.05 0.01 0.40 -0.75 4.18 3.89 1xjhA1 ILE 54 HB 0.04 0.09 0.06 -0.04 1.89 2.04 1xjhA1 ILE 54 HG12 -0.01 0.01 -0.07 -0.04 1.49 1.38 1xjhA1 ILE 54 HG13 0.13 -0.10 -0.06 -0.04 1.21 1.14 1xjhA1 ILE 54 HG23 -0.00 0.01 -0.13 -0.04 0.93 0.77 1xjhA1 ILE 54 HD13 0.04 -0.01 -0.26 -0.04 0.88 0.61 1xjhA1 ALA 55 H 0.03 0.30 -0.38 -0.55 8.40 7.80 1xjhA1 ALA 55 HA 0.01 0.04 0.39 -0.75 4.34 4.03 1xjhA1 ALA 55 HB3 0.01 0.04 0.11 -0.04 1.41 1.54 1xjhA1 GLU 56 H 0.02 0.32 -0.28 -0.55 8.60 8.12 1xjhA1 GLU 56 HA 0.01 0.09 0.46 -0.75 4.29 4.10 1xjhA1 GLU 56 HB2 0.02 0.09 0.18 -0.04 2.09 2.34 1xjhA1 GLU 56 HB3 0.01 -0.03 0.01 -0.04 1.99 1.94 1xjhA1 GLU 56 HG2 0.01 0.11 0.05 -0.04 2.34 2.47 1xjhA1 GLU 56 HG3 0.01 -0.06 0.02 -0.04 2.34 2.27 1xjhA1 ILE 57 H 0.03 0.48 -0.10 -0.55 8.25 8.11 1xjhA1 ILE 57 HA 0.01 -0.01 0.39 -0.75 4.18 3.82 1xjhA1 ILE 57 HB 0.02 0.11 0.18 -0.04 1.89 2.16 1xjhA1 ILE 57 HG12 0.04 -0.06 -0.01 -0.04 1.49 1.42 1xjhA1 ILE 57 HG13 0.06 0.07 0.03 -0.04 1.21 1.34 1xjhA1 ILE 57 HG23 -0.02 0.00 -0.10 -0.04 0.93 0.77 1xjhA1 ILE 57 HD13 0.14 -0.03 -0.11 -0.04 0.88 0.84 1xjhA1 ARG 58 H 0.01 0.58 -0.22 -0.55 8.46 8.28 1xjhA1 ARG 58 HA -0.01 0.02 0.34 -0.75 4.34 3.94 1xjhA1 ARG 58 HB2 0.00 0.12 0.11 -0.04 1.90 2.09 1xjhA1 ARG 58 HB3 -0.00 -0.04 0.08 -0.04 1.80 1.79 1xjhA1 ARG 58 HG2 -0.01 -0.01 0.01 -0.04 1.67 1.62 1xjhA1 ARG 58 HG3 -0.01 0.05 0.02 -0.04 1.67 1.69 1xjhA1 ARG 58 HD2 0.00 -0.01 -0.14 -0.04 3.22 3.03 1xjhA1 ARG 58 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13 1xjhA1 ASN 59 H 0.00 0.29 -0.78 -0.55 8.53 7.50 1xjhA1 ASN 59 HA -0.00 0.12 0.72 -0.75 4.76 4.85 1xjhA1 ASN 59 HB2 0.00 0.08 0.12 -0.04 2.88 3.05 1xjhA1 ASN 59 HB3 0.00 -0.06 0.17 -0.04 2.79 2.86 1xjhA1 ASN 59 HD21 0.00 0.57 0.01 -0.04 7.03 7.57 1xjhA1 ASN 59 HD22 0.00 -0.10 -0.07 -0.04 7.74 7.53 1xjhA1 ASN 60 H -0.00 0.22 -0.09 -0.55 8.53 8.11 1xjhA1 ASN 60 HA -0.00 0.14 0.77 -0.75 4.76 4.92 1xjhA1 ASN 60 HB2 0.00 0.06 -0.12 -0.04 2.88 2.79 1xjhA1 ASN 60 HB3 0.00 -0.03 0.07 -0.04 2.79 2.80 1xjhA1 ASN 60 HD21 -0.00 0.07 0.07 -0.04 7.03 7.13 1xjhA1 ASN 60 HD22 -0.01 -0.06 0.03 -0.04 7.74 7.67 1xjhA1 ALA 61 H -0.00 0.59 0.24 -0.55 8.40 8.68 1xjhA1 ALA 61 HA -0.01 0.13 0.70 -0.75 4.34 4.41 1xjhA1 ALA 61 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 1xjhA1 SER 62 H -0.00 0.19 -0.48 -0.55 8.46 7.61 1xjhA1 SER 62 HA -0.00 0.18 0.53 -0.75 4.49 4.44 1xjhA1 SER 62 HB2 -0.00 0.08 -0.04 -0.04 3.95 3.94 1xjhA1 SER 62 HB3 -0.00 -0.02 0.04 -0.04 3.93 3.90