============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 13 1.000 -4.560 -5.533 1.057 -99.200 -91.000 TYR 25 0.840 -11.889 6.041 -1.564 -99.200 -91.000 PHE 36 1.000 -0.208 -4.832 1.986 -99.200 -91.000 PHE 42 1.000 -5.428 -5.104 -8.783 -99.200 -91.000 PHE 47 1.000 -3.801 5.199 -6.063 -99.200 -91.000 PHE 74 1.000 -5.319 -7.309 6.959 -99.200 -91.000 HIS 77 0.900 4.201 -3.974 7.612 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j0gA19 GLY 1 HA2 0.00 -0.02 0.13 -0.51 4.01 3.61 1j0gA19 GLY 1 HA3 0.00 -0.12 0.18 -0.51 4.01 3.56 1j0gA19 SER 2 H 0.00 0.05 0.06 -0.55 8.46 8.02 1j0gA19 SER 2 HA 0.00 -0.05 0.39 -0.75 4.49 4.07 1j0gA19 SER 2 HB2 0.00 0.17 0.03 -0.04 3.95 4.12 1j0gA19 SER 2 HB3 0.00 -0.04 0.06 -0.04 3.93 3.91 1j0gA19 GLU 3 H 0.00 0.13 0.09 -0.55 8.60 8.28 1j0gA19 GLU 3 HA 0.00 0.26 0.97 -0.75 4.29 4.77 1j0gA19 GLU 3 HB2 0.00 -0.00 -0.22 -0.04 2.09 1.83 1j0gA19 GLU 3 HB3 0.00 -0.05 -0.05 -0.04 1.99 1.86 1j0gA19 GLU 3 HG2 0.00 -0.04 -0.05 -0.04 2.34 2.20 1j0gA19 GLU 3 HG3 0.00 0.04 0.12 -0.04 2.34 2.47 1j0gA19 GLY 4 H 0.00 0.35 0.20 -0.55 8.43 8.43 1j0gA19 GLY 4 HA2 0.00 0.09 0.58 -0.51 4.01 4.18 1j0gA19 GLY 4 HA3 0.00 0.04 0.25 -0.51 4.01 3.79 1j0gA19 ALA 5 H 0.00 0.23 0.12 -0.55 8.40 8.21 1j0gA19 ALA 5 HA 0.00 0.17 0.84 -0.75 4.34 4.60 1j0gA19 ALA 5 HB3 0.00 0.02 -0.01 -0.04 1.41 1.38 1j0gA19 ALA 6 H -0.00 0.28 -0.03 -0.55 8.40 8.10 1j0gA19 ALA 6 HA -0.01 0.04 0.62 -0.75 4.34 4.24 1j0gA19 ALA 6 HB3 -0.01 0.01 -0.07 -0.04 1.41 1.30 1j0gA19 THR 7 H -0.01 0.08 0.04 -0.55 8.28 7.84 1j0gA19 THR 7 HA -0.00 0.22 0.82 -0.75 4.39 4.68 1j0gA19 THR 7 HB -0.00 -0.05 0.13 -0.04 4.32 4.35 1j0gA19 THR 7 HG23 -0.00 0.02 -0.08 -0.04 1.22 1.12 1j0gA19 MET 8 H -0.01 0.06 -0.03 -0.55 8.47 7.95 1j0gA19 MET 8 HA -0.01 0.10 0.45 -0.75 4.52 4.30 1j0gA19 MET 8 HB2 -0.01 -0.05 -0.24 -0.04 2.15 1.82 1j0gA19 MET 8 HB3 -0.01 0.01 0.15 -0.04 2.03 2.14 1j0gA19 MET 8 HG2 -0.01 0.01 0.16 -0.04 2.63 2.75 1j0gA19 MET 8 HG3 -0.01 0.05 0.02 -0.04 2.56 2.58 1j0gA19 MET 8 HE3 -0.00 0.00 -0.00 -0.04 2.10 2.06 1j0gA19 SER 9 H -0.03 0.17 -0.12 -0.55 8.46 7.93 1j0gA19 SER 9 HA -0.02 0.13 0.46 -0.75 4.49 4.30 1j0gA19 SER 9 HB2 -0.01 0.03 0.12 -0.04 3.95 4.05 1j0gA19 SER 9 HB3 -0.01 0.26 0.00 -0.04 3.93 4.15 1j0gA19 LYS 10 H -0.06 0.28 0.16 -0.55 8.42 8.25 1j0gA19 LYS 10 HA -0.12 0.04 0.97 -0.75 4.32 4.46 1j0gA19 LYS 10 HB2 -0.08 -0.01 -0.08 -0.04 1.87 1.66 1j0gA19 LYS 10 HB3 -0.12 0.05 -0.08 -0.04 1.79 1.60 1j0gA19 LYS 10 HG2 -0.07 -0.04 -0.44 -0.04 1.46 0.86 1j0gA19 LYS 10 HG3 -0.05 -0.09 -0.42 -0.04 1.46 0.85 1j0gA19 LYS 10 HD2 -0.04 0.01 -0.18 -0.04 1.69 1.43 1j0gA19 LYS 10 HD3 -0.06 0.02 -0.30 -0.04 1.68 1.29 1j0gA19 LYS 10 HE2 -0.04 -0.04 -0.19 -0.04 2.99 2.68 1j0gA19 LYS 10 HE3 -0.03 -0.03 -0.14 -0.04 2.99 2.75 1j0gA19 VAL 11 H -0.31 0.75 0.30 -0.55 8.24 8.43 1j0gA19 VAL 11 HA -0.40 0.17 0.93 -0.75 4.13 4.08 1j0gA19 VAL 11 HB -1.97 0.09 -0.09 -0.04 2.12 0.11 1j0gA19 VAL 11 HG13 -0.95 -0.00 -0.17 -0.04 0.97 -0.20 1j0gA19 VAL 11 HG23 -0.60 -0.02 -0.13 -0.04 0.95 0.17 1j0gA19 SER 12 H -0.24 0.18 0.13 -0.55 8.46 7.98 1j0gA19 SER 12 HA -0.34 0.46 1.02 -0.75 4.49 4.87 1j0gA19 SER 12 HB2 -0.06 0.05 -0.10 -0.04 3.95 3.81 1j0gA19 SER 12 HB3 -0.10 -0.06 -0.02 -0.04 3.93 3.71 1j0gA19 PHE 13 H -0.00 0.38 0.25 -0.55 8.34 8.42 1j0gA19 PHE 13 HA 0.16 0.20 0.97 -0.75 4.62 5.19 1j0gA19 PHE 13 HB2 -0.05 -0.11 0.18 -0.04 3.15 3.13 1j0gA19 PHE 13 HB3 0.09 0.10 -0.01 -0.04 3.06 3.20 1j0gA19 PHE 13 HD2 0.02 0.07 -0.01 -0.04 7.28 7.32 1j0gA19 PHE 13 HE2 -0.17 -0.08 -0.13 -0.04 7.38 6.96 1j0gA19 PHE 13 HZ -0.32 -0.06 -0.20 -0.04 7.32 6.70 1j0gA19 LYS 14 H 0.18 0.26 0.04 -0.55 8.42 8.35 1j0gA19 LYS 14 HA 0.18 0.38 0.93 -0.75 4.32 5.06 1j0gA19 LYS 14 HB2 0.10 -0.05 -0.02 -0.04 1.87 1.85 1j0gA19 LYS 14 HB3 0.10 -0.07 0.11 -0.04 1.79 1.89 1j0gA19 LYS 14 HG2 0.11 -0.02 -0.13 -0.04 1.46 1.38 1j0gA19 LYS 14 HG3 0.18 0.07 -0.08 -0.04 1.46 1.60 1j0gA19 LYS 14 HD2 0.02 -0.04 -0.03 -0.04 1.69 1.61 1j0gA19 LYS 14 HD3 -0.03 0.01 -0.06 -0.04 1.68 1.56 1j0gA19 LYS 14 HE2 -0.06 0.01 -0.08 -0.04 2.99 2.82 1j0gA19 LYS 14 HE3 0.08 0.01 -0.11 -0.04 2.99 2.93 1j0gA19 ILE 15 H 0.21 0.63 0.33 -0.55 8.25 8.87 1j0gA19 ILE 15 HA 0.14 0.35 1.07 -0.75 4.18 4.99 1j0gA19 ILE 15 HB 0.19 -0.04 0.07 -0.04 1.89 2.07 1j0gA19 ILE 15 HG12 0.19 -0.02 -0.27 -0.04 1.49 1.35 1j0gA19 ILE 15 HG13 0.23 -0.03 -0.59 -0.04 1.21 0.78 1j0gA19 ILE 15 HG23 0.04 -0.02 -0.30 -0.04 0.93 0.61 1j0gA19 ILE 15 HD13 0.13 -0.02 -0.13 -0.04 0.88 0.82 1j0gA19 THR 16 H 0.10 0.44 0.25 -0.55 8.28 8.53 1j0gA19 THR 16 HA 0.22 0.16 0.94 -0.75 4.39 4.96 1j0gA19 THR 16 HB 0.09 -0.01 0.11 -0.04 4.32 4.47 1j0gA19 THR 16 HG23 0.10 0.08 -0.20 -0.04 1.22 1.16 1j0gA19 LEU 17 H 0.17 0.43 0.11 -0.55 8.37 8.54 1j0gA19 LEU 17 HA -0.14 0.01 0.45 -0.75 4.35 3.92 1j0gA19 LEU 17 HB2 -0.58 0.04 0.12 -0.04 1.64 1.17 1j0gA19 LEU 17 HB3 0.16 0.07 0.17 -0.04 1.64 2.00 1j0gA19 LEU 17 HG -0.03 -0.19 -0.13 -0.04 1.64 1.25 1j0gA19 LEU 17 HD13 -0.23 0.02 0.01 -0.04 0.93 0.70 1j0gA19 LEU 17 HD23 0.11 -0.00 0.02 -0.04 0.89 0.98 1j0gA19 THR 18 H -0.05 0.26 0.14 -0.55 8.28 8.08 1j0gA19 THR 18 HA 0.02 0.23 0.90 -0.75 4.39 4.78 1j0gA19 THR 18 HB 0.01 -0.00 0.12 -0.04 4.32 4.40 1j0gA19 THR 18 HG23 0.00 0.02 -0.10 -0.04 1.22 1.11 1j0gA19 SER 19 H 0.02 0.02 -0.13 -0.55 8.46 7.82 1j0gA19 SER 19 HA 0.00 0.24 0.97 -0.75 4.49 4.95 1j0gA19 SER 19 HB2 -0.01 0.06 0.02 -0.04 3.95 3.99 1j0gA19 SER 19 HB3 -0.00 -0.06 0.02 -0.04 3.93 3.85 1j0gA19 ASP 20 H 0.04 -0.01 0.12 -0.55 8.40 8.00 1j0gA19 ASP 20 HA 0.03 0.27 0.85 -0.75 4.63 5.01 1j0gA19 ASP 20 HB2 0.06 0.01 0.11 -0.04 2.71 2.84 1j0gA19 ASP 20 HB3 0.05 -0.15 -0.01 -0.04 2.70 2.55 1j0gA19 PRO 21 HA 0.03 0.19 0.53 -0.51 4.44 4.68 1j0gA19 PRO 21 HB2 0.02 0.05 -0.01 -0.04 2.28 2.31 1j0gA19 PRO 21 HB3 0.02 0.06 0.08 -0.04 2.02 2.14 1j0gA19 PRO 21 HG2 0.02 0.02 0.13 -0.04 2.03 2.15 1j0gA19 PRO 21 HG3 0.02 0.08 0.10 -0.04 2.03 2.19 1j0gA19 PRO 21 HD2 0.03 0.05 0.24 -0.04 3.68 3.96 1j0gA19 PRO 21 HD3 0.02 0.21 0.25 -0.04 3.65 4.09 1j0gA19 ARG 22 H 0.04 0.11 0.03 -0.55 8.46 8.09 1j0gA19 ARG 22 HA 0.04 0.06 0.28 -0.75 4.34 3.96 1j0gA19 ARG 22 HB2 0.05 0.04 0.01 -0.04 1.90 1.95 1j0gA19 ARG 22 HB3 0.04 -0.02 0.09 -0.04 1.80 1.86 1j0gA19 ARG 22 HG2 0.05 -0.18 -0.09 -0.04 1.67 1.41 1j0gA19 ARG 22 HG3 0.06 0.05 -0.37 -0.04 1.67 1.37 1j0gA19 ARG 22 HD2 0.03 -0.01 0.01 -0.04 3.22 3.21 1j0gA19 ARG 22 HD3 0.04 0.00 -0.01 -0.04 3.22 3.21 1j0gA19 LEU 23 H 0.06 -0.10 -1.07 -0.55 8.37 6.72 1j0gA19 LEU 23 HA 0.09 0.08 0.24 -0.75 4.35 4.00 1j0gA19 LEU 23 HB2 0.06 0.13 -0.30 -0.04 1.64 1.50 1j0gA19 LEU 23 HB3 0.09 -0.09 0.15 -0.04 1.64 1.75 1j0gA19 LEU 23 HG 0.06 0.34 0.08 -0.04 1.64 2.09 1j0gA19 LEU 23 HD13 0.04 -0.02 0.06 -0.04 0.93 0.96 1j0gA19 LEU 23 HD23 0.05 -0.04 -0.04 -0.04 0.89 0.82 1j0gA19 PRO 24 HA 0.10 0.10 0.53 -0.51 4.44 4.66 1j0gA19 PRO 24 HB2 -0.00 0.07 0.02 -0.04 2.28 2.32 1j0gA19 PRO 24 HB3 0.01 0.02 0.03 -0.04 2.02 2.04 1j0gA19 PRO 24 HG2 0.31 0.03 0.10 -0.04 2.03 2.43 1j0gA19 PRO 24 HG3 0.11 0.02 0.03 -0.04 2.03 2.15 1j0gA19 PRO 24 HD2 0.15 0.08 0.13 -0.04 3.68 4.00 1j0gA19 PRO 24 HD3 0.10 -0.07 -0.01 -0.04 3.65 3.63 1j0gA19 TYR 25 H 0.28 0.16 0.26 -0.55 8.29 8.44 1j0gA19 TYR 25 HA 0.18 0.15 0.79 -0.75 4.56 4.91 1j0gA19 TYR 25 HB2 0.08 -0.02 -0.04 -0.04 3.06 3.04 1j0gA19 TYR 25 HB3 0.06 0.08 0.09 -0.04 2.98 3.18 1j0gA19 TYR 25 HD2 0.04 0.06 -0.12 -0.04 7.15 7.09 1j0gA19 TYR 25 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 1j0gA19 LYS 26 H 0.27 0.72 0.39 -0.55 8.42 9.25 1j0gA19 LYS 26 HA -0.16 0.16 0.96 -0.75 4.32 4.53 1j0gA19 LYS 26 HB2 0.35 0.08 0.01 -0.04 1.87 2.27 1j0gA19 LYS 26 HB3 0.23 -0.07 0.04 -0.04 1.79 1.95 1j0gA19 LYS 26 HG2 -0.29 0.07 0.06 -0.04 1.46 1.26 1j0gA19 LYS 26 HG3 -0.47 0.04 -0.05 -0.04 1.46 0.94 1j0gA19 LYS 26 HD2 0.07 -0.05 -0.06 -0.04 1.69 1.61 1j0gA19 LYS 26 HD3 -0.03 -0.10 -0.11 -0.04 1.68 1.40 1j0gA19 LYS 26 HE2 -0.11 0.06 -0.03 -0.04 2.99 2.88 1j0gA19 LYS 26 HE3 0.07 -0.04 -0.07 -0.04 2.99 2.91 1j0gA19 VAL 27 H -0.01 0.21 0.06 -0.55 8.24 7.95 1j0gA19 VAL 27 HA 0.12 0.45 0.86 -0.75 4.13 4.80 1j0gA19 VAL 27 HB 0.16 0.04 -0.14 -0.04 2.12 2.15 1j0gA19 VAL 27 HG13 0.19 0.01 -0.06 -0.04 0.97 1.07 1j0gA19 VAL 27 HG23 0.04 -0.02 -0.17 -0.04 0.95 0.76 1j0gA19 LEU 28 H 0.12 0.30 0.19 -0.55 8.37 8.42 1j0gA19 LEU 28 HA -0.10 0.19 0.86 -0.75 4.35 4.54 1j0gA19 LEU 28 HB2 -0.17 0.04 0.01 -0.04 1.64 1.48 1j0gA19 LEU 28 HB3 -0.00 -0.03 0.08 -0.04 1.64 1.64 1j0gA19 LEU 28 HG -0.30 0.02 -0.16 -0.04 1.64 1.16 1j0gA19 LEU 28 HD13 -0.95 0.03 0.01 -0.04 0.93 -0.02 1j0gA19 LEU 28 HD23 -0.64 -0.01 -0.05 -0.04 0.89 0.15 1j0gA19 SER 29 H -0.12 0.22 0.14 -0.55 8.46 8.15 1j0gA19 SER 29 HA -0.11 0.26 0.99 -0.75 4.49 4.87 1j0gA19 SER 29 HB2 -0.06 0.04 -0.08 -0.04 3.95 3.81 1j0gA19 SER 29 HB3 -0.06 0.01 0.12 -0.04 3.93 3.95 1j0gA19 VAL 30 H -0.09 0.50 0.22 -0.55 8.24 8.33 1j0gA19 VAL 30 HA -0.04 0.22 0.85 -0.75 4.13 4.41 1j0gA19 VAL 30 HB -0.01 0.03 0.10 -0.04 2.12 2.19 1j0gA19 VAL 30 HG13 -0.05 0.00 -0.34 -0.04 0.97 0.54 1j0gA19 VAL 30 HG23 0.13 0.02 -0.19 -0.04 0.95 0.87 1j0gA19 PRO 31 HA -0.07 0.18 0.77 -0.51 4.44 4.81 1j0gA19 PRO 31 HB2 -0.02 -0.10 0.13 -0.04 2.28 2.26 1j0gA19 PRO 31 HB3 -0.02 0.12 0.17 -0.04 2.02 2.25 1j0gA19 PRO 31 HG2 -0.01 -0.02 0.17 -0.04 2.03 2.13 1j0gA19 PRO 31 HG3 -0.01 0.12 0.11 -0.04 2.03 2.21 1j0gA19 PRO 31 HD2 -0.01 0.09 0.24 -0.04 3.68 3.97 1j0gA19 PRO 31 HD3 -0.02 0.22 0.24 -0.04 3.65 4.05 1j0gA19 GLU 32 H -0.09 0.31 0.19 -0.55 8.60 8.47 1j0gA19 GLU 32 HA -0.12 -0.00 0.30 -0.75 4.29 3.71 1j0gA19 GLU 32 HB2 0.00 -0.02 -0.04 -0.04 2.09 1.99 1j0gA19 GLU 32 HB3 -0.11 0.09 0.02 -0.04 1.99 1.95 1j0gA19 GLU 32 HG2 -0.04 0.14 0.06 -0.04 2.34 2.46 1j0gA19 GLU 32 HG3 -0.01 -0.11 0.03 -0.04 2.34 2.20 1j0gA19 SER 33 H -0.01 0.05 -0.37 -0.55 8.46 7.58 1j0gA19 SER 33 HA 0.03 0.01 0.35 -0.75 4.49 4.12 1j0gA19 SER 33 HB2 0.01 0.04 0.02 -0.04 3.95 3.98 1j0gA19 SER 33 HB3 0.01 0.00 0.09 -0.04 3.93 3.99 1j0gA19 THR 34 H 0.01 0.22 -0.10 -0.55 8.28 7.86 1j0gA19 THR 34 HA 0.02 0.05 0.45 -0.75 4.39 4.16 1j0gA19 THR 34 HB 0.01 0.14 0.14 -0.04 4.32 4.56 1j0gA19 THR 34 HG23 -0.01 0.04 0.04 -0.04 1.22 1.25 1j0gA19 PRO 35 HA 0.09 0.09 0.71 -0.51 4.44 4.81 1j0gA19 PRO 35 HB2 0.05 -0.20 0.12 -0.04 2.28 2.21 1j0gA19 PRO 35 HB3 0.05 0.23 0.14 -0.04 2.02 2.40 1j0gA19 PRO 35 HG2 0.02 -0.04 0.11 -0.04 2.03 2.08 1j0gA19 PRO 35 HG3 0.03 0.14 0.11 -0.04 2.03 2.27 1j0gA19 PRO 35 HD2 0.01 0.06 0.26 -0.04 3.68 3.97 1j0gA19 PRO 35 HD3 0.02 0.20 0.27 -0.04 3.65 4.10 1j0gA19 PHE 36 H 0.20 0.31 0.16 -0.55 8.34 8.45 1j0gA19 PHE 36 HA -0.19 0.13 0.58 -0.75 4.62 4.39 1j0gA19 PHE 36 HB2 0.03 -0.02 0.07 -0.04 3.15 3.19 1j0gA19 PHE 36 HB3 -0.04 0.08 -0.10 -0.04 3.06 2.96 1j0gA19 PHE 36 HD2 0.06 -0.04 0.00 -0.04 7.28 7.26 1j0gA19 PHE 36 HE2 0.29 0.03 -0.11 -0.04 7.38 7.55 1j0gA19 PHE 36 HZ 0.23 0.11 -0.13 -0.04 7.32 7.49 1j0gA19 THR 37 H 0.08 0.08 -0.16 -0.55 8.28 7.73 1j0gA19 THR 37 HA 0.06 0.16 0.42 -0.75 4.39 4.28 1j0gA19 THR 37 HB 0.05 0.02 0.14 -0.04 4.32 4.48 1j0gA19 THR 37 HG23 0.02 0.00 -0.13 -0.04 1.22 1.07 1j0gA19 ALA 38 H -0.02 0.13 -0.38 -0.55 8.40 7.58 1j0gA19 ALA 38 HA 0.02 0.12 0.46 -0.75 4.34 4.19 1j0gA19 ALA 38 HB3 0.01 0.02 0.06 -0.04 1.41 1.45 1j0gA19 VAL 39 H -0.22 0.21 -0.08 -0.55 8.24 7.60 1j0gA19 VAL 39 HA -0.21 0.01 0.25 -0.75 4.13 3.42 1j0gA19 VAL 39 HB -0.83 0.00 0.04 -0.04 2.12 1.29 1j0gA19 VAL 39 HG13 -1.19 -0.02 0.01 -0.04 0.97 -0.27 1j0gA19 VAL 39 HG23 -0.92 0.00 -0.12 -0.04 0.95 -0.13 1j0gA19 LEU 40 H -0.12 0.33 -0.67 -0.55 8.37 7.35 1j0gA19 LEU 40 HA 0.00 -0.01 0.27 -0.75 4.35 3.86 1j0gA19 LEU 40 HB2 0.10 0.09 0.06 -0.04 1.64 1.84 1j0gA19 LEU 40 HB3 0.03 0.13 0.10 -0.04 1.64 1.86 1j0gA19 LEU 40 HG 0.03 -0.07 -0.07 -0.04 1.64 1.49 1j0gA19 LEU 40 HD13 0.03 0.01 0.03 -0.04 0.93 0.95 1j0gA19 LEU 40 HD23 0.01 0.01 -0.23 -0.04 0.89 0.64 1j0gA19 LYS 41 H 0.02 0.37 0.02 -0.55 8.42 8.27 1j0gA19 LYS 41 HA 0.03 -0.02 0.33 -0.75 4.32 3.90 1j0gA19 LYS 41 HB2 0.02 0.05 0.22 -0.04 1.87 2.13 1j0gA19 LYS 41 HB3 0.00 -0.04 0.01 -0.04 1.79 1.72 1j0gA19 LYS 41 HG2 0.01 -0.04 0.07 -0.04 1.46 1.45 1j0gA19 LYS 41 HG3 0.01 0.05 0.11 -0.04 1.46 1.59 1j0gA19 LYS 41 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 1j0gA19 LYS 41 HD3 -0.00 -0.04 0.03 -0.04 1.68 1.63 1j0gA19 LYS 41 HE2 0.00 0.04 0.04 -0.04 2.99 3.03 1j0gA19 LYS 41 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 1j0gA19 PHE 42 H 0.15 0.57 -0.22 -0.55 8.34 8.28 1j0gA19 PHE 42 HA -0.01 -0.04 0.27 -0.75 4.62 4.08 1j0gA19 PHE 42 HB2 -0.06 -0.05 -0.15 -0.04 3.15 2.85 1j0gA19 PHE 42 HB3 -0.06 0.11 0.07 -0.04 3.06 3.15 1j0gA19 PHE 42 HD2 -0.03 -0.00 -0.26 -0.04 7.28 6.96 1j0gA19 PHE 42 HE2 -0.02 0.01 -0.04 -0.04 7.38 7.28 1j0gA19 PHE 42 HZ -0.02 0.01 -0.02 -0.04 7.32 7.25 1j0gA19 ALA 43 H 0.19 0.81 -0.06 -0.55 8.40 8.79 1j0gA19 ALA 43 HA 0.27 -0.07 0.33 -0.75 4.34 4.11 1j0gA19 ALA 43 HB3 0.18 0.04 0.06 -0.04 1.41 1.65 1j0gA19 ALA 44 H 0.12 0.54 -0.11 -0.55 8.40 8.40 1j0gA19 ALA 44 HA 0.12 -0.05 0.24 -0.75 4.34 3.91 1j0gA19 ALA 44 HB3 0.04 0.02 -0.03 -0.04 1.41 1.40 1j0gA19 GLU 45 H 0.05 0.53 -0.05 -0.55 8.60 8.58 1j0gA19 GLU 45 HA 0.01 -0.02 0.37 -0.75 4.29 3.90 1j0gA19 GLU 45 HB2 -0.07 0.06 0.11 -0.04 2.09 2.14 1j0gA19 GLU 45 HB3 -0.11 0.00 0.01 -0.04 1.99 1.86 1j0gA19 GLU 45 HG2 -0.04 -0.01 0.07 -0.04 2.34 2.32 1j0gA19 GLU 45 HG3 -0.07 -0.05 0.02 -0.04 2.34 2.19 1j0gA19 GLU 46 H 0.10 0.61 -0.14 -0.55 8.60 8.63 1j0gA19 GLU 46 HA -0.01 -0.06 0.41 -0.75 4.29 3.88 1j0gA19 GLU 46 HB2 0.13 0.14 0.21 -0.04 2.09 2.53 1j0gA19 GLU 46 HB3 -0.13 -0.05 -0.02 -0.04 1.99 1.75 1j0gA19 GLU 46 HG2 0.09 -0.04 0.02 -0.04 2.34 2.37 1j0gA19 GLU 46 HG3 0.28 -0.08 -0.04 -0.04 2.34 2.46 1j0gA19 PHE 47 H 0.28 0.71 0.02 -0.55 8.34 8.79 1j0gA19 PHE 47 HA -0.00 -0.02 0.41 -0.75 4.62 4.25 1j0gA19 PHE 47 HB2 0.01 0.11 0.05 -0.04 3.15 3.29 1j0gA19 PHE 47 HB3 0.01 -0.08 -0.02 -0.04 3.06 2.93 1j0gA19 PHE 47 HD2 0.02 0.06 -0.12 -0.04 7.28 7.19 1j0gA19 PHE 47 HE2 0.02 0.02 0.01 -0.04 7.38 7.39 1j0gA19 PHE 47 HZ 0.02 0.10 0.01 -0.04 7.32 7.41 1j0gA19 LYS 48 H 0.08 0.40 -0.81 -0.55 8.42 7.53 1j0gA19 LYS 48 HA 0.03 0.04 0.34 -0.75 4.32 3.98 1j0gA19 LYS 48 HB2 0.04 0.18 -0.07 -0.04 1.87 1.98 1j0gA19 LYS 48 HB3 0.02 -0.13 0.21 -0.04 1.79 1.85 1j0gA19 LYS 48 HG2 0.00 0.25 0.01 -0.04 1.46 1.68 1j0gA19 LYS 48 HG3 -0.00 -0.07 -0.03 -0.04 1.46 1.32 1j0gA19 LYS 48 HD2 -0.00 -0.09 0.02 -0.04 1.69 1.58 1j0gA19 LYS 48 HD3 0.00 -0.05 0.03 -0.04 1.68 1.63 1j0gA19 LYS 48 HE2 -0.01 -0.08 0.02 -0.04 2.99 2.87 1j0gA19 LYS 48 HE3 -0.02 0.20 0.06 -0.04 2.99 3.19 1j0gA19 VAL 49 H 0.06 0.30 -0.15 -0.55 8.24 7.90 1j0gA19 VAL 49 HA 0.03 0.18 0.76 -0.75 4.13 4.34 1j0gA19 VAL 49 HB 0.01 0.01 -0.01 -0.04 2.12 2.09 1j0gA19 VAL 49 HG13 0.06 0.08 -0.32 -0.04 0.97 0.75 1j0gA19 VAL 49 HG23 0.04 0.00 -0.19 -0.04 0.95 0.76 1j0gA19 PRO 50 HA 0.00 0.12 0.51 -0.51 4.44 4.56 1j0gA19 PRO 50 HB2 -0.00 -0.07 -0.04 -0.04 2.28 2.12 1j0gA19 PRO 50 HB3 -0.00 0.08 0.05 -0.04 2.02 2.11 1j0gA19 PRO 50 HG2 -0.00 -0.06 0.09 -0.04 2.03 2.02 1j0gA19 PRO 50 HG3 0.00 0.10 0.06 -0.04 2.03 2.15 1j0gA19 PRO 50 HD2 0.00 0.14 0.17 -0.04 3.68 3.95 1j0gA19 PRO 50 HD3 0.01 0.23 0.18 -0.04 3.65 4.03 1j0gA19 ALA 51 H -0.00 0.18 0.08 -0.55 8.40 8.10 1j0gA19 ALA 51 HA 0.00 0.16 0.51 -0.75 4.34 4.25 1j0gA19 ALA 51 HB3 -0.00 0.02 0.16 -0.04 1.41 1.54 1j0gA19 ALA 52 H -0.00 0.38 -0.50 -0.55 8.40 7.73 1j0gA19 ALA 52 HA -0.00 0.19 0.69 -0.75 4.34 4.46 1j0gA19 ALA 52 HB3 -0.00 -0.01 -0.12 -0.04 1.41 1.24 1j0gA19 THR 53 H -0.01 0.12 0.03 -0.55 8.28 7.87 1j0gA19 THR 53 HA -0.01 0.42 0.81 -0.75 4.39 4.86 1j0gA19 THR 53 HB -0.01 0.05 0.23 -0.04 4.32 4.54 1j0gA19 THR 53 HG23 -0.00 -0.02 -0.01 -0.04 1.22 1.14 1j0gA19 SER 54 H -0.01 0.33 -0.59 -0.55 8.46 7.64 1j0gA19 SER 54 HA -0.03 0.28 0.87 -0.75 4.49 4.85 1j0gA19 SER 54 HB2 -0.04 0.01 -0.06 -0.04 3.95 3.82 1j0gA19 SER 54 HB3 -0.02 0.09 -0.22 -0.04 3.93 3.74 1j0gA19 ALA 55 H -0.04 0.38 0.11 -0.55 8.40 8.30 1j0gA19 ALA 55 HA -0.02 0.04 0.56 -0.75 4.34 4.17 1j0gA19 ALA 55 HB3 -0.02 0.03 -0.11 -0.04 1.41 1.26 1j0gA19 ILE 56 H -0.01 0.19 0.11 -0.55 8.25 7.99 1j0gA19 ILE 56 HA -0.01 0.16 0.80 -0.75 4.18 4.37 1j0gA19 ILE 56 HB 0.03 0.03 0.08 -0.04 1.89 1.99 1j0gA19 ILE 56 HG12 0.01 0.00 -0.20 -0.04 1.49 1.27 1j0gA19 ILE 56 HG13 0.01 -0.08 -0.14 -0.04 1.21 0.97 1j0gA19 ILE 56 HG23 0.08 -0.01 -0.36 -0.04 0.93 0.60 1j0gA19 ILE 56 HD13 0.11 0.01 -0.11 -0.04 0.88 0.85 1j0gA19 ILE 57 H -0.01 0.82 0.37 -0.55 8.25 8.88 1j0gA19 ILE 57 HA -0.05 0.43 0.90 -0.75 4.18 4.70 1j0gA19 ILE 57 HB -0.01 -0.16 -0.09 -0.04 1.89 1.59 1j0gA19 ILE 57 HG12 -0.02 0.09 0.06 -0.04 1.49 1.59 1j0gA19 ILE 57 HG13 -0.01 -0.04 0.08 -0.04 1.21 1.21 1j0gA19 ILE 57 HG23 -0.02 -0.04 -0.50 -0.04 0.93 0.33 1j0gA19 ILE 57 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.74 1j0gA19 THR 58 H -0.02 0.30 0.19 -0.55 8.28 8.21 1j0gA19 THR 58 HA 0.02 0.15 0.70 -0.75 4.39 4.51 1j0gA19 THR 58 HB 0.03 0.03 -0.06 -0.04 4.32 4.28 1j0gA19 THR 58 HG23 0.14 -0.02 -0.02 -0.04 1.22 1.28 1j0gA19 ASN 59 H 0.03 0.29 0.15 -0.55 8.53 8.45 1j0gA19 ASN 59 HA 0.01 0.03 0.40 -0.75 4.76 4.45 1j0gA19 ASN 59 HB2 0.01 0.05 0.26 -0.04 2.88 3.16 1j0gA19 ASN 59 HB3 0.01 0.01 0.11 -0.04 2.79 2.87 1j0gA19 ASN 59 HD21 0.01 -0.00 0.09 -0.04 7.03 7.09 1j0gA19 ASN 59 HD22 0.02 -0.01 0.04 -0.04 7.74 7.75 1j0gA19 ASP 60 H 0.01 0.19 0.38 -0.55 8.40 8.44 1j0gA19 ASP 60 HA 0.00 0.03 0.32 -0.75 4.63 4.23 1j0gA19 ASP 60 HB2 0.01 0.04 -0.61 -0.04 2.71 2.11 1j0gA19 ASP 60 HB3 0.01 -0.06 -0.23 -0.04 2.70 2.38 1j0gA19 GLY 61 H 0.01 0.50 0.23 -0.55 8.43 8.62 1j0gA19 GLY 61 HA2 0.00 0.03 0.30 -0.51 4.01 3.83 1j0gA19 GLY 61 HA3 0.00 0.19 0.79 -0.51 4.01 4.48 1j0gA19 ILE 62 H 0.01 0.13 0.13 -0.55 8.25 7.97 1j0gA19 ILE 62 HA 0.01 0.22 0.95 -0.75 4.18 4.60 1j0gA19 ILE 62 HB 0.09 -0.01 0.07 -0.04 1.89 2.01 1j0gA19 ILE 62 HG12 0.02 0.09 -0.15 -0.04 1.49 1.41 1j0gA19 ILE 62 HG13 0.02 -0.06 -0.75 -0.04 1.21 0.38 1j0gA19 ILE 62 HG23 0.10 -0.00 -0.03 -0.04 0.93 0.96 1j0gA19 ILE 62 HD13 0.03 0.02 -0.10 -0.04 0.88 0.79 1j0gA19 GLY 63 H -0.02 0.21 0.08 -0.55 8.43 8.15 1j0gA19 GLY 63 HA2 -0.05 0.13 0.27 -0.51 4.01 3.84 1j0gA19 GLY 63 HA3 -0.04 0.01 0.29 -0.51 4.01 3.76 1j0gA19 ILE 64 H -0.07 -0.16 -0.71 -0.55 8.25 6.76 1j0gA19 ILE 64 HA -0.31 -0.06 0.27 -0.75 4.18 3.32 1j0gA19 ILE 64 HB -0.37 0.24 0.22 -0.04 1.89 1.94 1j0gA19 ILE 64 HG12 -0.63 -0.09 -0.11 -0.04 1.49 0.62 1j0gA19 ILE 64 HG13 -0.26 0.26 -0.52 -0.04 1.21 0.65 1j0gA19 ILE 64 HG23 -1.07 -0.05 -0.10 -0.04 0.93 -0.33 1j0gA19 ILE 64 HD13 -0.48 -0.04 -0.24 -0.04 0.88 0.09 1j0gA19 ASN 65 H -0.03 0.16 0.08 -0.55 8.53 8.21 1j0gA19 ASN 65 HA -0.02 0.34 0.97 -0.75 4.76 5.30 1j0gA19 ASN 65 HB2 0.02 0.02 -0.04 -0.04 2.88 2.83 1j0gA19 ASN 65 HB3 0.04 -0.06 0.13 -0.04 2.79 2.87 1j0gA19 ASN 65 HD21 0.01 0.00 -0.05 -0.04 7.03 6.95 1j0gA19 ASN 65 HD22 0.01 0.02 -0.04 -0.04 7.74 7.69 1j0gA19 PRO 66 HA 0.06 0.06 0.49 -0.51 4.44 4.53 1j0gA19 PRO 66 HB2 0.04 0.04 0.25 -0.04 2.28 2.57 1j0gA19 PRO 66 HB3 0.07 -0.16 0.08 -0.04 2.02 1.97 1j0gA19 PRO 66 HG2 0.02 0.07 0.07 -0.04 2.03 2.14 1j0gA19 PRO 66 HG3 0.02 0.07 0.05 -0.04 2.03 2.13 1j0gA19 PRO 66 HD2 0.00 0.12 0.11 -0.04 3.68 3.87 1j0gA19 PRO 66 HD3 -0.02 0.35 0.11 -0.04 3.65 4.06 1j0gA19 ALA 67 H 0.05 0.61 -0.36 -0.55 8.40 8.14 1j0gA19 ALA 67 HA 0.03 0.13 0.57 -0.75 4.34 4.32 1j0gA19 ALA 67 HB3 0.03 0.01 -0.00 -0.04 1.41 1.41 1j0gA19 GLN 68 H 0.07 0.07 -0.01 -0.55 8.47 8.05 1j0gA19 GLN 68 HA 0.06 0.28 0.92 -0.75 4.36 4.86 1j0gA19 GLN 68 HB2 0.08 -0.13 0.13 -0.04 2.15 2.19 1j0gA19 GLN 68 HB3 0.06 0.06 -0.04 -0.04 2.02 2.06 1j0gA19 GLN 68 HG2 0.11 -0.07 -0.13 -0.04 2.40 2.27 1j0gA19 GLN 68 HG3 0.11 0.06 -0.31 -0.04 2.39 2.20 1j0gA19 GLN 68 HE21 0.12 0.04 0.08 -0.04 6.97 7.17 1j0gA19 GLN 68 HE22 0.08 -0.00 0.05 -0.04 7.69 7.78 1j0gA19 THR 69 H 0.08 0.11 0.11 -0.55 8.28 8.04 1j0gA19 THR 69 HA 0.09 0.13 0.48 -0.75 4.39 4.33 1j0gA19 THR 69 HB 0.06 0.39 0.21 -0.04 4.32 4.95 1j0gA19 THR 69 HG23 0.05 -0.01 0.06 -0.04 1.22 1.28 1j0gA19 ALA 70 H 0.12 0.96 0.39 -0.55 8.40 9.32 1j0gA19 ALA 70 HA 0.47 -0.09 0.37 -0.75 4.34 4.34 1j0gA19 ALA 70 HB3 0.15 0.00 -0.25 -0.04 1.41 1.27 1j0gA19 GLY 71 H 0.07 0.71 0.03 -0.55 8.43 8.69 1j0gA19 GLY 71 HA2 -0.39 0.05 0.29 -0.51 4.01 3.45 1j0gA19 GLY 71 HA3 0.01 -0.02 0.26 -0.51 4.01 3.74 1j0gA19 ASN 72 H 0.21 0.42 -0.77 -0.55 8.53 7.84 1j0gA19 ASN 72 HA 0.18 0.15 0.70 -0.75 4.76 5.04 1j0gA19 ASN 72 HB2 0.13 0.06 0.09 -0.04 2.88 3.12 1j0gA19 ASN 72 HB3 0.10 -0.01 0.06 -0.04 2.79 2.90 1j0gA19 ASN 72 HD21 0.06 -0.01 0.04 -0.04 7.03 7.08 1j0gA19 ASN 72 HD22 0.06 0.04 -0.00 -0.04 7.74 7.79 1j0gA19 VAL 73 H 0.36 0.42 -0.04 -0.55 8.24 8.42 1j0gA19 VAL 73 HA 0.24 0.13 0.76 -0.75 4.13 4.50 1j0gA19 VAL 73 HB 0.41 -0.01 0.14 -0.04 2.12 2.63 1j0gA19 VAL 73 HG13 -0.44 -0.01 -0.16 -0.04 0.97 0.32 1j0gA19 VAL 73 HG23 0.15 0.02 -0.22 -0.04 0.95 0.86 1j0gA19 PHE 74 H 0.78 1.06 0.22 -0.55 8.34 9.84 1j0gA19 PHE 74 HA 0.27 0.27 0.39 -0.75 4.62 4.80 1j0gA19 PHE 74 HB2 0.54 0.09 -0.08 -0.04 3.15 3.66 1j0gA19 PHE 74 HB3 0.75 0.01 -0.04 -0.04 3.06 3.74 1j0gA19 PHE 74 HD2 0.04 0.00 -0.16 -0.04 7.28 7.12 1j0gA19 PHE 74 HE2 -0.03 0.07 0.03 -0.04 7.38 7.41 1j0gA19 PHE 74 HZ -0.02 0.01 -0.02 -0.04 7.32 7.24 1j0gA19 LEU 75 H 0.26 0.02 -0.93 -0.55 8.37 7.18 1j0gA19 LEU 75 HA -0.56 0.14 0.64 -0.75 4.35 3.81 1j0gA19 LEU 75 HB2 0.05 0.22 0.06 -0.04 1.64 1.93 1j0gA19 LEU 75 HB3 0.05 -0.01 0.04 -0.04 1.64 1.67 1j0gA19 LEU 75 HG -0.13 0.01 -0.05 -0.04 1.64 1.43 1j0gA19 LEU 75 HD13 -0.10 -0.02 -0.00 -0.04 0.93 0.77 1j0gA19 LEU 75 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.81 1j0gA19 LYS 76 H 0.02 0.20 -0.21 -0.55 8.42 7.88 1j0gA19 LYS 76 HA -0.11 0.08 0.46 -0.75 4.32 4.00 1j0gA19 LYS 76 HB2 -0.17 -0.04 0.11 -0.04 1.87 1.72 1j0gA19 LYS 76 HB3 -0.05 0.03 0.16 -0.04 1.79 1.88 1j0gA19 LYS 76 HG2 0.04 0.18 0.34 -0.04 1.46 1.99 1j0gA19 LYS 76 HG3 -0.43 0.11 -0.06 -0.04 1.46 1.03 1j0gA19 LYS 76 HD2 -0.01 -0.09 0.04 -0.04 1.69 1.59 1j0gA19 LYS 76 HD3 -0.45 -0.01 -0.03 -0.04 1.68 1.14 1j0gA19 LYS 76 HE2 -0.06 0.02 0.05 -0.04 2.99 2.95 1j0gA19 LYS 76 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 1j0gA19 HIS 77 H 0.04 0.37 -0.24 -0.55 8.41 8.04 1j0gA19 HIS 77 HA -0.06 0.13 0.80 -0.75 4.63 4.75 1j0gA19 HIS 77 HB2 -0.14 0.14 0.06 -0.04 3.26 3.28 1j0gA19 HIS 77 HB3 -0.10 -0.08 -0.07 -0.04 3.20 2.91 1j0gA19 HIS 77 HD2 -0.11 0.03 0.13 -0.04 6.97 6.98 1j0gA19 HIS 77 HE1 -0.06 -0.07 -0.01 -0.04 7.75 7.57 1j0gA19 GLY 78 H 0.05 -0.08 -0.29 -0.55 8.43 7.56 1j0gA19 GLY 78 HA2 -0.13 0.09 0.34 -0.51 4.01 3.80 1j0gA19 GLY 78 HA3 0.00 0.14 0.83 -0.51 4.01 4.47 1j0gA19 SER 79 H 0.01 0.07 0.22 -0.55 8.46 8.21 1j0gA19 SER 79 HA 0.37 0.11 0.74 -0.75 4.49 4.96 1j0gA19 SER 79 HB2 0.15 0.21 0.28 -0.04 3.95 4.55 1j0gA19 SER 79 HB3 0.14 -0.01 0.16 -0.04 3.93 4.18 1j0gA19 GLU 80 H 0.08 0.01 0.12 -0.55 8.60 8.26 1j0gA19 GLU 80 HA 0.12 0.44 0.84 -0.75 4.29 4.95 1j0gA19 GLU 80 HB2 0.04 -0.05 0.20 -0.04 2.09 2.24 1j0gA19 GLU 80 HB3 0.06 0.05 0.05 -0.04 1.99 2.11 1j0gA19 GLU 80 HG2 0.07 0.07 0.06 -0.04 2.34 2.50 1j0gA19 GLU 80 HG3 0.04 -0.09 0.08 -0.04 2.34 2.33 1j0gA19 LEU 81 H 0.13 0.52 0.32 -0.55 8.37 8.79 1j0gA19 LEU 81 HA 0.06 0.08 0.65 -0.75 4.35 4.39 1j0gA19 LEU 81 HB2 0.11 -0.05 -0.30 -0.04 1.64 1.36 1j0gA19 LEU 81 HB3 0.05 0.02 -0.27 -0.04 1.64 1.39 1j0gA19 LEU 81 HG 0.21 -0.01 -1.08 -0.04 1.64 0.72 1j0gA19 LEU 81 HD13 0.22 0.00 -0.30 -0.04 0.93 0.82 1j0gA19 LEU 81 HD23 0.08 -0.07 -0.48 -0.04 0.89 0.38 1j0gA19 ARG 82 H 0.03 0.66 0.25 -0.55 8.46 8.84 1j0gA19 ARG 82 HA 0.02 0.19 1.05 -0.75 4.34 4.85 1j0gA19 ARG 82 HB2 0.01 0.00 0.08 -0.04 1.90 1.95 1j0gA19 ARG 82 HB3 -0.00 0.06 -0.03 -0.04 1.80 1.78 1j0gA19 ARG 82 HG2 0.02 0.08 -0.05 -0.04 1.67 1.68 1j0gA19 ARG 82 HG3 0.03 -0.00 -0.39 -0.04 1.67 1.27 1j0gA19 ARG 82 HD2 0.02 0.01 -0.07 -0.04 3.22 3.13 1j0gA19 ARG 82 HD3 0.01 0.00 -0.07 -0.04 3.22 3.13 1j0gA19 ILE 83 H -0.06 0.21 -0.01 -0.55 8.25 7.85 1j0gA19 ILE 83 HA -0.04 0.17 0.83 -0.75 4.18 4.39 1j0gA19 ILE 83 HB -0.11 -0.04 -0.10 -0.04 1.89 1.60 1j0gA19 ILE 83 HG12 -0.11 0.01 -0.20 -0.04 1.49 1.15 1j0gA19 ILE 83 HG13 -0.05 -0.04 -0.35 -0.04 1.21 0.73 1j0gA19 ILE 83 HG23 -0.35 -0.00 -0.02 -0.04 0.93 0.51 1j0gA19 ILE 83 HD13 -0.09 0.00 -0.14 -0.04 0.88 0.61 1j0gA19 ILE 84 H -0.04 0.90 0.40 -0.55 8.25 8.96 1j0gA19 ILE 84 HA -0.04 0.20 0.91 -0.75 4.18 4.50 1j0gA19 ILE 84 HB -0.02 0.06 0.03 -0.04 1.89 1.93 1j0gA19 ILE 84 HG12 -0.02 -0.07 -0.09 -0.04 1.49 1.28 1j0gA19 ILE 84 HG13 -0.02 0.16 0.04 -0.04 1.21 1.35 1j0gA19 ILE 84 HG23 -0.02 0.01 -0.18 -0.04 0.93 0.70 1j0gA19 ILE 84 HD13 -0.02 -0.00 -0.43 -0.04 0.88 0.39 1j0gA19 PRO 85 HA -0.03 0.30 0.42 -0.51 4.44 4.62 1j0gA19 PRO 85 HB2 -0.01 0.02 0.05 -0.04 2.28 2.29 1j0gA19 PRO 85 HB3 -0.02 0.07 0.14 -0.04 2.02 2.17 1j0gA19 PRO 85 HG2 -0.01 0.00 0.12 -0.04 2.03 2.10 1j0gA19 PRO 85 HG3 -0.02 0.04 0.11 -0.04 2.03 2.12 1j0gA19 PRO 85 HD2 -0.02 0.07 0.17 -0.04 3.68 3.86 1j0gA19 PRO 85 HD3 -0.03 0.16 0.24 -0.04 3.65 3.97 1j0gA19 ARG 86 H -0.02 0.02 -0.45 -0.55 8.46 7.46 1j0gA19 ARG 86 HA -0.01 0.08 0.34 -0.75 4.34 4.00 1j0gA19 ARG 86 HB2 -0.01 0.09 -0.32 -0.04 1.90 1.62 1j0gA19 ARG 86 HB3 -0.01 0.19 0.04 -0.04 1.80 1.98 1j0gA19 ARG 86 HG2 -0.01 0.02 -0.05 -0.04 1.67 1.59 1j0gA19 ARG 86 HG3 -0.01 -0.09 -0.08 -0.04 1.67 1.45 1j0gA19 ARG 86 HD2 -0.01 0.01 -0.12 -0.04 3.22 3.06 1j0gA19 ARG 86 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.12 1j0gA19 ASP 87 H -0.01 0.15 0.05 -0.55 8.40 8.04 1j0gA19 ASP 87 HA -0.01 0.21 0.89 -0.75 4.63 4.97 1j0gA19 ASP 87 HB2 -0.01 0.04 0.03 -0.04 2.71 2.73 1j0gA19 ASP 87 HB3 -0.01 -0.03 0.21 -0.04 2.70 2.84 1j0gA19 ARG 88 H -0.01 0.18 -0.03 -0.55 8.46 8.06 1j0gA19 ARG 88 HA -0.00 0.22 0.98 -0.75 4.34 4.78 1j0gA19 ARG 88 HB2 -0.00 -0.02 0.08 -0.04 1.90 1.91 1j0gA19 ARG 88 HB3 -0.00 -0.04 -0.01 -0.04 1.80 1.71 1j0gA19 ARG 88 HG2 -0.01 -0.05 -0.32 -0.04 1.67 1.25 1j0gA19 ARG 88 HG3 -0.01 0.16 0.00 -0.04 1.67 1.79 1j0gA19 ARG 88 HD2 -0.00 0.00 0.01 -0.04 3.22 3.19 1j0gA19 ARG 88 HD3 -0.00 -0.03 0.02 -0.04 3.22 3.16 1j0gA19 VAL 89 H -0.00 0.10 0.12 -0.55 8.24 7.91 1j0gA19 VAL 89 HA -0.00 0.23 0.86 -0.75 4.13 4.46 1j0gA19 VAL 89 HB -0.00 -0.08 0.10 -0.04 2.12 2.09 1j0gA19 VAL 89 HG13 -0.00 0.01 -0.16 -0.04 0.97 0.78 1j0gA19 VAL 89 HG23 -0.00 -0.00 -0.09 -0.04 0.95 0.81 1j0gA19 GLY 90 H -0.00 0.05 0.07 -0.55 8.43 8.00 1j0gA19 GLY 90 HA2 -0.00 0.01 0.27 -0.51 4.01 3.78 1j0gA19 GLY 90 HA3 -0.00 0.26 0.88 -0.51 4.01 4.64 1j0gA19 SER 91 H -0.00 0.09 0.09 -0.55 8.46 8.09 1j0gA19 SER 91 HA -0.00 0.16 0.50 -0.75 4.49 4.40 1j0gA19 SER 91 HB2 -0.00 -0.01 0.22 -0.04 3.95 4.13 1j0gA19 SER 91 HB3 -0.00 0.04 0.11 -0.04 3.93 4.04 1j0gA19 CYS 92 H -0.00 0.54 0.11 -0.55 8.50 8.61 1j0gA19 CYS 92 HA -0.00 0.22 0.66 -0.75 4.58 4.70 1j0gA19 CYS 92 HB2 -0.00 -0.01 -0.13 -0.04 2.97 2.79 1j0gA19 CYS 92 HB3 -0.00 0.04 0.05 -0.04 2.97 3.02