============================================================================= 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 3 0.840 10.042 -14.036 0.584 -99.200 -91.000 TYR 11 0.840 0.953 -3.561 -10.616 -99.200 -91.000 HIS 17 0.900 -1.973 -6.848 1.497 -99.200 -91.000 PHE 18 1.000 3.783 -0.259 0.600 -99.200 -91.000 PHE 43 1.000 1.809 -5.439 3.550 -99.200 -91.000 TYR 96 0.840 -13.643 25.132 -22.620 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v4rA4 MET 1 H 0.00 0.00 0.04 -0.55 8.47 7.97 1v4rA4 MET 1 HA -0.00 -0.00 0.20 -0.75 4.52 3.96 1v4rA4 MET 1 HB2 0.02 -0.07 0.02 -0.04 2.15 2.08 1v4rA4 MET 1 HB3 0.01 0.04 -0.17 -0.04 2.03 1.87 1v4rA4 MET 1 HG2 -0.00 -0.03 0.01 -0.04 2.63 2.56 1v4rA4 MET 1 HG3 -0.01 -0.03 -0.03 -0.04 2.56 2.45 1v4rA4 MET 1 HE3 -0.03 -0.01 -0.01 -0.04 2.10 2.01 1v4rA4 PRO 2 HA 0.04 0.05 0.65 -0.51 4.44 4.67 1v4rA4 PRO 2 HB2 0.01 0.07 -0.01 -0.04 2.28 2.30 1v4rA4 PRO 2 HB3 0.01 0.00 0.08 -0.04 2.02 2.07 1v4rA4 PRO 2 HG2 -0.02 0.06 0.12 -0.04 2.03 2.15 1v4rA4 PRO 2 HG3 -0.01 0.02 0.07 -0.04 2.03 2.08 1v4rA4 PRO 2 HD2 -0.01 0.10 0.16 -0.04 3.68 3.88 1v4rA4 PRO 2 HD3 -0.00 0.09 0.13 -0.04 3.65 3.83 1v4rA4 TYR 3 H 0.14 0.11 0.16 -0.55 8.29 8.16 1v4rA4 TYR 3 HA -0.02 0.09 0.44 -0.75 4.56 4.32 1v4rA4 TYR 3 HB2 -0.01 0.01 0.07 -0.04 3.06 3.09 1v4rA4 TYR 3 HB3 -0.00 -0.06 0.10 -0.04 2.98 2.97 1v4rA4 TYR 3 HD2 -0.00 -0.08 -0.21 -0.04 7.15 6.82 1v4rA4 TYR 3 HE2 0.01 -0.12 -0.14 -0.04 6.85 6.56 1v4rA4 LYS 4 H -0.47 0.27 0.26 -0.55 8.42 7.93 1v4rA4 LYS 4 HA -0.11 0.02 0.76 -0.75 4.32 4.24 1v4rA4 LYS 4 HB2 -0.27 0.08 0.09 -0.04 1.87 1.73 1v4rA4 LYS 4 HB3 -0.13 -0.05 0.08 -0.04 1.79 1.65 1v4rA4 LYS 4 HG2 -0.09 -0.09 0.03 -0.04 1.46 1.28 1v4rA4 LYS 4 HG3 -0.15 0.13 0.16 -0.04 1.46 1.56 1v4rA4 LYS 4 HD2 -0.11 -0.09 0.12 -0.04 1.69 1.57 1v4rA4 LYS 4 HD3 -0.17 0.23 0.17 -0.04 1.68 1.88 1v4rA4 LYS 4 HE2 -0.07 0.02 0.12 -0.04 2.99 3.01 1v4rA4 LYS 4 HE3 -0.07 -0.08 0.08 -0.04 2.99 2.88 1v4rA4 ALA 5 H -0.02 0.10 0.15 -0.55 8.40 8.09 1v4rA4 ALA 5 HA 0.13 0.17 0.46 -0.75 4.34 4.35 1v4rA4 ALA 5 HB3 0.11 -0.00 -0.01 -0.04 1.41 1.47 1v4rA4 PRO 6 HA 0.05 0.42 0.52 -0.51 4.44 4.92 1v4rA4 PRO 6 HB2 0.06 -0.06 0.25 -0.04 2.28 2.49 1v4rA4 PRO 6 HB3 0.07 0.10 0.19 -0.04 2.02 2.34 1v4rA4 PRO 6 HG2 0.08 -0.04 0.04 -0.04 2.03 2.07 1v4rA4 PRO 6 HG3 0.10 -0.09 -0.27 -0.04 2.03 1.73 1v4rA4 PRO 6 HD2 0.09 0.06 0.09 -0.04 3.68 3.89 1v4rA4 PRO 6 HD3 0.17 0.18 0.06 -0.04 3.65 4.02 1v4rA4 GLU 7 H 0.03 0.43 0.20 -0.55 8.60 8.72 1v4rA4 GLU 7 HA 0.03 0.06 0.40 -0.75 4.29 4.03 1v4rA4 GLU 7 HB2 0.02 -0.00 0.13 -0.04 2.09 2.20 1v4rA4 GLU 7 HB3 0.02 0.04 0.09 -0.04 1.99 2.10 1v4rA4 GLU 7 HG2 0.03 0.10 0.19 -0.04 2.34 2.61 1v4rA4 GLU 7 HG3 0.02 -0.05 0.14 -0.04 2.34 2.42 1v4rA4 GLY 8 H 0.03 0.57 0.29 -0.55 8.43 8.77 1v4rA4 GLY 8 HA2 0.02 0.00 0.31 -0.51 4.01 3.83 1v4rA4 GLY 8 HA3 0.02 0.07 0.38 -0.51 4.01 3.96 1v4rA4 LYS 9 H 0.03 0.10 -0.68 -0.55 8.42 7.32 1v4rA4 LYS 9 HA 0.01 0.15 0.89 -0.75 4.32 4.62 1v4rA4 LYS 9 HB2 0.00 -0.11 -0.00 -0.04 1.87 1.71 1v4rA4 LYS 9 HB3 0.01 0.13 -0.15 -0.04 1.79 1.74 1v4rA4 LYS 9 HG2 0.03 -0.11 -0.18 -0.04 1.46 1.17 1v4rA4 LYS 9 HG3 0.05 0.05 -0.10 -0.04 1.46 1.42 1v4rA4 LYS 9 HD2 0.05 -0.10 -0.06 -0.04 1.69 1.54 1v4rA4 LYS 9 HD3 0.04 0.06 -0.03 -0.04 1.68 1.70 1v4rA4 LYS 9 HE2 0.05 -0.08 0.09 -0.04 2.99 3.01 1v4rA4 LYS 9 HE3 0.08 0.30 -0.04 -0.04 2.99 3.29 1v4rA4 GLY 10 H 0.00 0.10 0.07 -0.55 8.43 8.05 1v4rA4 GLY 10 HA2 0.09 0.28 0.92 -0.51 4.01 4.78 1v4rA4 GLY 10 HA3 0.12 0.01 0.41 -0.51 4.01 4.04 1v4rA4 TYR 11 H 0.39 0.24 0.16 -0.55 8.29 8.53 1v4rA4 TYR 11 HA 0.04 0.14 0.32 -0.75 4.56 4.30 1v4rA4 TYR 11 HB2 0.01 0.01 0.04 -0.04 3.06 3.08 1v4rA4 TYR 11 HB3 0.02 0.00 0.12 -0.04 2.98 3.08 1v4rA4 TYR 11 HD2 0.00 -0.06 -0.04 -0.04 7.15 7.01 1v4rA4 TYR 11 HE2 -0.00 0.04 -0.03 -0.04 6.85 6.82 1v4rA4 ALA 12 H -0.32 0.02 -0.64 -0.55 8.40 6.91 1v4rA4 ALA 12 HA -0.48 0.13 0.35 -0.75 4.34 3.58 1v4rA4 ALA 12 HB3 -0.35 0.04 0.03 -0.04 1.41 1.09 1v4rA4 ASP 13 H -0.08 0.31 -0.31 -0.55 8.40 7.78 1v4rA4 ASP 13 HA -0.12 0.15 0.50 -0.75 4.63 4.40 1v4rA4 ASP 13 HB2 0.01 -0.02 -0.00 -0.04 2.71 2.66 1v4rA4 ASP 13 HB3 0.07 0.07 -0.00 -0.04 2.70 2.79 1v4rA4 VAL 14 H 0.06 0.16 -0.15 -0.55 8.24 7.76 1v4rA4 VAL 14 HA 0.03 0.11 0.36 -0.75 4.13 3.88 1v4rA4 VAL 14 HB 0.41 0.03 -0.03 -0.04 2.12 2.48 1v4rA4 VAL 14 HG13 0.24 0.01 -0.09 -0.04 0.97 1.09 1v4rA4 VAL 14 HG23 0.14 0.02 0.01 -0.04 0.95 1.08 1v4rA4 ALA 15 H 0.01 0.38 -0.23 -0.55 8.40 8.02 1v4rA4 ALA 15 HA 0.03 0.04 0.38 -0.75 4.34 4.03 1v4rA4 ALA 15 HB3 -0.05 0.03 0.08 -0.04 1.41 1.42 1v4rA4 THR 16 H -0.10 0.35 -0.31 -0.55 8.28 7.67 1v4rA4 THR 16 HA -0.07 0.08 0.43 -0.75 4.39 4.08 1v4rA4 THR 16 HB -0.24 0.09 0.12 -0.04 4.32 4.26 1v4rA4 THR 16 HG23 -0.14 -0.01 -0.05 -0.04 1.22 0.99 1v4rA4 HIS 17 H -0.14 0.55 -0.11 -0.55 8.41 8.17 1v4rA4 HIS 17 HA -0.27 0.05 0.37 -0.75 4.63 4.03 1v4rA4 HIS 17 HB2 -0.53 0.05 0.10 -0.04 3.26 2.84 1v4rA4 HIS 17 HB3 -1.82 -0.02 -0.04 -0.04 3.20 1.27 1v4rA4 HIS 17 HD2 -0.12 -0.01 0.02 -0.04 6.97 6.81 1v4rA4 HIS 17 HE1 0.05 -0.00 -0.03 -0.04 7.75 7.72 1v4rA4 PHE 18 H 0.06 0.70 -0.19 -0.55 8.34 8.36 1v4rA4 PHE 18 HA -0.11 0.00 0.44 -0.75 4.62 4.20 1v4rA4 PHE 18 HB2 -0.06 0.17 0.14 -0.04 3.15 3.36 1v4rA4 PHE 18 HB3 -0.03 0.10 -0.08 -0.04 3.06 3.02 1v4rA4 PHE 18 HD2 -0.02 0.15 -0.04 -0.04 7.28 7.33 1v4rA4 PHE 18 HE2 0.07 -0.03 -0.05 -0.04 7.38 7.33 1v4rA4 PHE 18 HZ 0.09 -0.05 -0.07 -0.04 7.32 7.26 1v4rA4 ARG 19 H 0.07 0.32 -0.25 -0.55 8.46 8.05 1v4rA4 ARG 19 HA 0.05 0.19 0.36 -0.75 4.34 4.19 1v4rA4 ARG 19 HB2 -0.01 0.16 0.12 -0.04 1.90 2.13 1v4rA4 ARG 19 HB3 0.00 -0.05 0.03 -0.04 1.80 1.74 1v4rA4 ARG 19 HG2 0.01 0.10 -0.00 -0.04 1.67 1.73 1v4rA4 ARG 19 HG3 0.02 0.13 0.11 -0.04 1.67 1.89 1v4rA4 ARG 19 HD2 -0.01 -0.12 -0.21 -0.04 3.22 2.84 1v4rA4 ARG 19 HD3 -0.02 -0.06 -0.09 -0.04 3.22 3.01 1v4rA4 THR 20 H -0.02 0.18 -0.86 -0.55 8.28 7.03 1v4rA4 THR 20 HA 0.01 0.10 0.73 -0.75 4.39 4.46 1v4rA4 THR 20 HB 0.01 0.11 0.16 -0.04 4.32 4.56 1v4rA4 THR 20 HG23 0.03 -0.02 -0.03 -0.04 1.22 1.16 1v4rA4 LEU 21 H -0.06 0.70 0.12 -0.55 8.37 8.58 1v4rA4 LEU 21 HA 0.03 -0.00 -0.11 -0.75 4.35 3.51 1v4rA4 LEU 21 HB2 0.06 -0.03 0.03 -0.04 1.64 1.67 1v4rA4 LEU 21 HB3 -0.20 0.10 0.21 -0.04 1.64 1.70 1v4rA4 LEU 21 HG -0.02 0.06 -0.41 -0.04 1.64 1.23 1v4rA4 LEU 21 HD13 0.05 -0.04 -0.01 -0.04 0.93 0.89 1v4rA4 LEU 21 HD23 -0.45 -0.03 -0.07 -0.04 0.89 0.30 1v4rA4 ILE 22 H 0.04 0.62 -0.45 -0.55 8.25 7.91 1v4rA4 ILE 22 HA 0.06 0.13 0.37 -0.75 4.18 3.99 1v4rA4 ILE 22 HB 0.05 0.11 0.01 -0.04 1.89 2.02 1v4rA4 ILE 22 HG12 0.07 0.13 0.08 -0.04 1.49 1.72 1v4rA4 ILE 22 HG13 0.07 -0.03 0.01 -0.04 1.21 1.22 1v4rA4 ILE 22 HG23 0.03 -0.04 -0.16 -0.04 0.93 0.73 1v4rA4 ILE 22 HD13 0.17 -0.00 -0.08 -0.04 0.88 0.93 1v4rA4 LYS 23 H 0.02 0.35 -0.09 -0.55 8.42 8.15 1v4rA4 LYS 23 HA 0.02 0.14 0.76 -0.75 4.32 4.48 1v4rA4 LYS 23 HB2 0.01 -0.05 0.07 -0.04 1.87 1.86 1v4rA4 LYS 23 HB3 0.02 -0.00 0.04 -0.04 1.79 1.80 1v4rA4 LYS 23 HG2 0.02 0.15 0.17 -0.04 1.46 1.76 1v4rA4 LYS 23 HG3 0.01 -0.01 -0.05 -0.04 1.46 1.36 1v4rA4 LYS 23 HD2 0.01 -0.01 0.04 -0.04 1.69 1.68 1v4rA4 LYS 23 HD3 0.01 -0.06 0.01 -0.04 1.68 1.60 1v4rA4 LYS 23 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 1v4rA4 LYS 23 HE3 0.01 0.12 0.06 -0.04 2.99 3.14 1v4rA4 SER 24 H 0.02 0.77 0.01 -0.55 8.46 8.72 1v4rA4 SER 24 HA 0.02 0.13 0.53 -0.75 4.49 4.41 1v4rA4 SER 24 HB2 0.03 -0.01 -0.23 -0.04 3.95 3.69 1v4rA4 SER 24 HB3 0.02 -0.04 0.10 -0.04 3.93 3.97 1v4rA4 GLY 25 H 0.02 0.11 -0.56 -0.55 8.43 7.45 1v4rA4 GLY 25 HA2 0.01 0.09 0.55 -0.51 4.01 4.14 1v4rA4 GLY 25 HA3 0.03 -0.01 0.29 -0.51 4.01 3.81 1v4rA4 GLU 26 H 0.01 0.06 -0.07 -0.55 8.60 8.06 1v4rA4 GLU 26 HA 0.01 0.04 0.30 -0.75 4.29 3.89 1v4rA4 GLU 26 HB2 0.00 0.17 -0.21 -0.04 2.09 2.01 1v4rA4 GLU 26 HB3 0.00 -0.03 0.13 -0.04 1.99 2.05 1v4rA4 GLU 26 HG2 0.00 0.04 -0.03 -0.04 2.34 2.30 1v4rA4 GLU 26 HG3 -0.00 -0.05 -0.35 -0.04 2.34 1.89 1v4rA4 LEU 27 H 0.02 0.23 -0.81 -0.55 8.37 7.26 1v4rA4 LEU 27 HA 0.03 0.10 0.85 -0.75 4.35 4.58 1v4rA4 LEU 27 HB2 0.06 0.07 -0.03 -0.04 1.64 1.69 1v4rA4 LEU 27 HB3 0.08 -0.03 0.10 -0.04 1.64 1.76 1v4rA4 LEU 27 HG 0.02 0.11 -0.06 -0.04 1.64 1.67 1v4rA4 LEU 27 HD13 0.08 -0.04 -0.05 -0.04 0.93 0.88 1v4rA4 LEU 27 HD23 0.04 0.01 -0.02 -0.04 0.89 0.88 1v4rA4 ALA 28 H 0.02 0.33 -0.63 -0.55 8.40 7.58 1v4rA4 ALA 28 HA 0.03 0.15 0.38 -0.75 4.34 4.14 1v4rA4 ALA 28 HB3 0.02 -0.02 0.04 -0.04 1.41 1.41 1v4rA4 PRO 29 HA 0.03 0.33 0.24 -0.51 4.44 4.52 1v4rA4 PRO 29 HB2 0.02 0.01 0.06 -0.04 2.28 2.33 1v4rA4 PRO 29 HB3 0.02 -0.27 0.06 -0.04 2.02 1.79 1v4rA4 PRO 29 HG2 0.02 0.01 0.08 -0.04 2.03 2.10 1v4rA4 PRO 29 HG3 0.02 0.10 -0.00 -0.04 2.03 2.11 1v4rA4 PRO 29 HD2 0.02 0.07 0.18 -0.04 3.68 3.90 1v4rA4 PRO 29 HD3 0.02 0.15 0.21 -0.04 3.65 3.99 1v4rA4 GLY 30 H 0.02 0.88 0.40 -0.55 8.43 9.18 1v4rA4 GLY 30 HA2 0.01 -0.07 0.36 -0.51 4.01 3.80 1v4rA4 GLY 30 HA3 0.01 0.17 0.89 -0.51 4.01 4.57 1v4rA4 ASP 31 H 0.03 0.33 0.08 -0.55 8.40 8.28 1v4rA4 ASP 31 HA 0.02 0.11 0.74 -0.75 4.63 4.75 1v4rA4 ASP 31 HB2 0.02 0.02 0.01 -0.04 2.71 2.72 1v4rA4 ASP 31 HB3 0.03 0.10 0.03 -0.04 2.70 2.83 1v4rA4 THR 32 H 0.03 0.08 0.14 -0.55 8.28 7.98 1v4rA4 THR 32 HA 0.03 0.02 0.53 -0.75 4.39 4.22 1v4rA4 THR 32 HB 0.03 0.09 0.11 -0.04 4.32 4.51 1v4rA4 THR 32 HG23 0.02 0.00 -0.02 -0.04 1.22 1.17 1v4rA4 LEU 33 H 0.04 0.57 0.35 -0.55 8.37 8.78 1v4rA4 LEU 33 HA 0.11 0.11 0.56 -0.75 4.35 4.37 1v4rA4 LEU 33 HB2 0.04 -0.04 0.09 -0.04 1.64 1.69 1v4rA4 LEU 33 HB3 0.08 0.02 -0.01 -0.04 1.64 1.69 1v4rA4 LEU 33 HG 0.02 0.09 -0.36 -0.04 1.64 1.35 1v4rA4 LEU 33 HD13 -0.03 -0.03 -0.10 -0.04 0.93 0.72 1v4rA4 LEU 33 HD23 0.06 -0.00 -0.28 -0.04 0.89 0.63 1v4rA4 PRO 34 HA 0.05 0.10 0.49 -0.51 4.44 4.57 1v4rA4 PRO 34 HB2 0.06 -0.03 0.01 -0.04 2.28 2.28 1v4rA4 PRO 34 HB3 0.05 0.10 0.08 -0.04 2.02 2.21 1v4rA4 PRO 34 HG2 0.18 -0.07 -0.04 -0.04 2.03 2.06 1v4rA4 PRO 34 HG3 0.10 0.11 0.02 -0.04 2.03 2.22 1v4rA4 PRO 34 HD2 0.24 0.02 0.15 -0.04 3.68 4.06 1v4rA4 PRO 34 HD3 0.15 0.28 0.19 -0.04 3.65 4.23 1v4rA4 SER 35 H 0.04 0.13 0.15 -0.55 8.46 8.24 1v4rA4 SER 35 HA 0.05 0.13 0.47 -0.75 4.49 4.39 1v4rA4 SER 35 HB2 0.03 -0.04 0.13 -0.04 3.95 4.04 1v4rA4 SER 35 HB3 0.03 -0.03 0.10 -0.04 3.93 3.99 1v4rA4 VAL 36 H 0.06 0.21 0.18 -0.55 8.24 8.14 1v4rA4 VAL 36 HA 0.11 0.09 0.25 -0.75 4.13 3.82 1v4rA4 VAL 36 HB 0.08 0.03 0.11 -0.04 2.12 2.30 1v4rA4 VAL 36 HG13 0.06 0.02 0.10 -0.04 0.97 1.11 1v4rA4 VAL 36 HG23 0.05 0.01 0.02 -0.04 0.95 0.99 1v4rA4 ALA 37 H 0.05 0.04 -0.47 -0.55 8.40 7.48 1v4rA4 ALA 37 HA 0.09 0.09 0.32 -0.75 4.34 4.09 1v4rA4 ALA 37 HB3 0.05 0.02 0.00 -0.04 1.41 1.44 1v4rA4 ASP 38 H 0.04 0.44 -0.19 -0.55 8.40 8.14 1v4rA4 ASP 38 HA -0.04 0.08 0.32 -0.75 4.63 4.24 1v4rA4 ASP 38 HB2 -0.00 -0.05 0.10 -0.04 2.71 2.72 1v4rA4 ASP 38 HB3 -0.00 0.03 0.02 -0.04 2.70 2.71 1v4rA4 ILE 39 H 0.06 0.24 -0.21 -0.55 8.25 7.80 1v4rA4 ILE 39 HA 0.04 0.05 0.33 -0.75 4.18 3.85 1v4rA4 ILE 39 HB 0.19 0.06 0.09 -0.04 1.89 2.19 1v4rA4 ILE 39 HG12 0.61 -0.02 -0.05 -0.04 1.49 1.99 1v4rA4 ILE 39 HG13 0.21 0.03 -0.04 -0.04 1.21 1.38 1v4rA4 ILE 39 HG23 0.39 0.01 -0.11 -0.04 0.93 1.18 1v4rA4 ILE 39 HD13 0.18 -0.02 -0.22 -0.04 0.88 0.78 1v4rA4 ARG 40 H 0.08 0.43 -0.27 -0.55 8.46 8.14 1v4rA4 ARG 40 HA 0.04 0.20 0.26 -0.75 4.34 4.09 1v4rA4 ARG 40 HB2 0.15 0.33 0.04 -0.04 1.90 2.39 1v4rA4 ARG 40 HB3 0.13 -0.07 -0.11 -0.04 1.80 1.71 1v4rA4 ARG 40 HG2 0.13 0.21 0.05 -0.04 1.67 2.01 1v4rA4 ARG 40 HG3 0.28 0.06 -0.23 -0.04 1.67 1.74 1v4rA4 ARG 40 HD2 0.27 -0.00 -0.20 -0.04 3.22 3.25 1v4rA4 ARG 40 HD3 0.14 -0.09 -0.31 -0.04 3.22 2.92 1v4rA4 ALA 41 H -0.06 0.19 -0.60 -0.55 8.40 7.38 1v4rA4 ALA 41 HA -0.31 0.04 0.75 -0.75 4.34 4.06 1v4rA4 ALA 41 HB3 -0.05 -0.01 0.06 -0.04 1.41 1.38 1v4rA4 GLN 42 H -0.27 0.49 -0.05 -0.55 8.47 8.09 1v4rA4 GLN 42 HA -0.31 0.12 0.74 -0.75 4.36 4.15 1v4rA4 GLN 42 HB2 -0.46 -0.01 0.09 -0.04 2.15 1.73 1v4rA4 GLN 42 HB3 -1.10 -0.04 0.15 -0.04 2.02 0.99 1v4rA4 GLN 42 HG2 -0.93 -0.01 -0.03 -0.04 2.40 1.39 1v4rA4 GLN 42 HG3 -0.72 -0.01 -0.16 -0.04 2.39 1.46 1v4rA4 GLN 42 HE21 -0.16 -0.02 0.00 -0.04 6.97 6.75 1v4rA4 GLN 42 HE22 -0.23 0.01 -0.01 -0.04 7.69 7.42 1v4rA4 PHE 43 H -0.47 0.44 0.11 -0.55 8.34 7.87 1v4rA4 PHE 43 HA -0.20 0.09 0.66 -0.75 4.62 4.42 1v4rA4 PHE 43 HB2 -0.05 0.05 0.16 -0.04 3.15 3.27 1v4rA4 PHE 43 HB3 -0.01 -0.10 -0.05 -0.04 3.06 2.86 1v4rA4 PHE 43 HD2 -0.56 -0.01 -0.03 -0.04 7.28 6.63 1v4rA4 PHE 43 HE2 -0.45 0.02 -0.06 -0.04 7.38 6.85 1v4rA4 PHE 43 HZ -0.23 0.05 -0.05 -0.04 7.32 7.05 1v4rA4 GLY 44 H -0.04 0.33 -0.15 -0.55 8.43 8.02 1v4rA4 GLY 44 HA2 -0.18 0.45 0.17 -0.51 4.01 3.94 1v4rA4 GLY 44 HA3 -0.06 -0.00 0.06 -0.51 4.01 3.50 1v4rA4 VAL 45 H 0.00 0.33 0.33 -0.55 8.24 8.34 1v4rA4 VAL 45 HA 0.08 0.08 0.66 -0.75 4.13 4.20 1v4rA4 VAL 45 HB 0.12 -0.32 0.08 -0.04 2.12 1.96 1v4rA4 VAL 45 HG13 0.13 0.01 -0.29 -0.04 0.97 0.78 1v4rA4 VAL 45 HG23 0.15 0.15 -0.13 -0.04 0.95 1.08 1v4rA4 ALA 46 H 0.11 0.01 0.15 -0.55 8.40 8.12 1v4rA4 ALA 46 HA 0.16 0.33 0.81 -0.75 4.34 4.88 1v4rA4 ALA 46 HB3 0.08 -0.02 0.18 -0.04 1.41 1.60 1v4rA4 ALA 47 H 0.07 0.20 0.18 -0.55 8.40 8.31 1v4rA4 ALA 47 HA 0.09 0.19 0.32 -0.75 4.34 4.19 1v4rA4 ALA 47 HB3 0.04 0.04 0.08 -0.04 1.41 1.53 1v4rA4 LYS 48 H 0.05 0.06 -0.04 -0.55 8.42 7.93 1v4rA4 LYS 48 HA 0.03 0.22 0.69 -0.75 4.32 4.51 1v4rA4 LYS 48 HB2 0.03 -0.01 0.03 -0.04 1.87 1.88 1v4rA4 LYS 48 HB3 0.02 0.06 0.04 -0.04 1.79 1.87 1v4rA4 LYS 48 HG2 0.02 0.07 -0.02 -0.04 1.46 1.49 1v4rA4 LYS 48 HG3 0.03 -0.09 -0.00 -0.04 1.46 1.36 1v4rA4 LYS 48 HD2 0.01 0.04 -0.00 -0.04 1.69 1.69 1v4rA4 LYS 48 HD3 0.01 0.05 -0.00 -0.04 1.68 1.70 1v4rA4 LYS 48 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 1v4rA4 LYS 48 HE3 0.02 -0.04 -0.00 -0.04 2.99 2.92 1v4rA4 THR 49 H 0.08 0.04 -0.41 -0.55 8.28 7.44 1v4rA4 THR 49 HA 0.09 0.07 0.25 -0.75 4.39 4.04 1v4rA4 THR 49 HB 0.12 0.21 0.03 -0.04 4.32 4.63 1v4rA4 THR 49 HG23 0.14 0.02 -0.17 -0.04 1.22 1.17 1v4rA4 VAL 50 H 0.11 0.28 -0.37 -0.55 8.24 7.71 1v4rA4 VAL 50 HA 0.17 0.08 0.38 -0.75 4.13 4.01 1v4rA4 VAL 50 HB 0.10 -0.01 0.07 -0.04 2.12 2.24 1v4rA4 VAL 50 HG13 0.20 0.01 -0.12 -0.04 0.97 1.01 1v4rA4 VAL 50 HG23 0.16 0.09 0.02 -0.04 0.95 1.17 1v4rA4 SER 51 H 0.05 0.21 -0.19 -0.55 8.46 7.98 1v4rA4 SER 51 HA -0.02 0.06 0.33 -0.75 4.49 4.11 1v4rA4 SER 51 HB2 0.01 0.01 0.10 -0.04 3.95 4.03 1v4rA4 SER 51 HB3 0.01 0.09 0.07 -0.04 3.93 4.06 1v4rA4 ARG 52 H 0.04 0.16 -0.84 -0.55 8.46 7.26 1v4rA4 ARG 52 HA -0.06 0.11 0.50 -0.75 4.34 4.14 1v4rA4 ARG 52 HB2 -0.01 0.09 0.03 -0.04 1.90 1.98 1v4rA4 ARG 52 HB3 0.08 0.07 0.17 -0.04 1.80 2.08 1v4rA4 ARG 52 HG2 -0.17 -0.08 0.00 -0.04 1.67 1.38 1v4rA4 ARG 52 HG3 -0.47 -0.01 -0.07 -0.04 1.67 1.07 1v4rA4 ARG 52 HD2 -0.10 0.02 -0.00 -0.04 3.22 3.10 1v4rA4 ARG 52 HD3 -0.21 -0.00 0.01 -0.04 3.22 2.97 1v4rA4 ALA 53 H 0.09 0.47 0.01 -0.55 8.40 8.43 1v4rA4 ALA 53 HA 0.28 0.06 0.57 -0.75 4.34 4.49 1v4rA4 ALA 53 HB3 0.09 0.06 0.11 -0.04 1.41 1.62 1v4rA4 LEU 54 H -0.07 0.37 -0.24 -0.55 8.37 7.89 1v4rA4 LEU 54 HA -0.21 0.06 0.31 -0.75 4.35 3.75 1v4rA4 LEU 54 HB2 -0.08 0.18 0.02 -0.04 1.64 1.72 1v4rA4 LEU 54 HB3 -0.12 -0.01 -0.03 -0.04 1.64 1.45 1v4rA4 LEU 54 HG -0.14 0.28 -0.03 -0.04 1.64 1.72 1v4rA4 LEU 54 HD13 -0.06 -0.01 -0.08 -0.04 0.93 0.75 1v4rA4 LEU 54 HD23 -0.50 -0.01 -0.09 -0.04 0.89 0.24 1v4rA4 ALA 55 H -0.04 0.30 -0.63 -0.55 8.40 7.49 1v4rA4 ALA 55 HA -0.03 0.07 0.42 -0.75 4.34 4.05 1v4rA4 ALA 55 HB3 -0.04 0.05 0.08 -0.04 1.41 1.46 1v4rA4 VAL 56 H 0.01 0.47 -0.29 -0.55 8.24 7.88 1v4rA4 VAL 56 HA 0.02 0.13 0.75 -0.75 4.13 4.27 1v4rA4 VAL 56 HB 0.06 0.15 0.14 -0.04 2.12 2.42 1v4rA4 VAL 56 HG13 0.03 -0.02 0.04 -0.04 0.97 0.98 1v4rA4 VAL 56 HG23 0.17 0.01 0.03 -0.04 0.95 1.12 1v4rA4 LEU 57 H -0.05 0.32 -0.24 -0.55 8.37 7.86 1v4rA4 LEU 57 HA -0.03 -0.16 0.38 -0.75 4.35 3.78 1v4rA4 LEU 57 HB2 -0.15 0.03 0.10 -0.04 1.64 1.58 1v4rA4 LEU 57 HB3 -0.10 0.04 -0.25 -0.04 1.64 1.29 1v4rA4 LEU 57 HG -0.06 0.04 -0.13 -0.04 1.64 1.46 1v4rA4 LEU 57 HD13 -0.10 -0.02 -0.19 -0.04 0.93 0.57 1v4rA4 LEU 57 HD23 -0.54 0.00 -0.16 -0.04 0.89 0.15 1v4rA4 LYS 58 H -0.03 0.20 -0.63 -0.55 8.42 7.41 1v4rA4 LYS 58 HA -0.02 0.12 0.36 -0.75 4.32 4.02 1v4rA4 LYS 58 HB2 -0.01 -0.04 0.09 -0.04 1.87 1.86 1v4rA4 LYS 58 HB3 -0.01 0.01 0.02 -0.04 1.79 1.76 1v4rA4 LYS 58 HG2 -0.03 -0.06 0.01 -0.04 1.46 1.35 1v4rA4 LYS 58 HG3 -0.03 0.07 0.06 -0.04 1.46 1.52 1v4rA4 LYS 58 HD2 -0.01 0.03 0.08 -0.04 1.69 1.74 1v4rA4 LYS 58 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.61 1v4rA4 LYS 58 HE2 -0.02 -0.05 0.01 -0.04 2.99 2.89 1v4rA4 LYS 58 HE3 -0.02 0.02 0.19 -0.04 2.99 3.13 1v4rA4 SER 59 H -0.01 0.12 -0.13 -0.55 8.46 7.90 1v4rA4 SER 59 HA -0.00 0.21 0.67 -0.75 4.49 4.61 1v4rA4 SER 59 HB2 0.00 -0.00 0.11 -0.04 3.95 4.02 1v4rA4 SER 59 HB3 0.00 -0.01 0.07 -0.04 3.93 3.95 1v4rA4 GLU 60 H -0.00 0.30 0.06 -0.55 8.60 8.41 1v4rA4 GLU 60 HA 0.00 0.14 0.60 -0.75 4.29 4.27 1v4rA4 GLU 60 HB2 0.00 -0.05 0.06 -0.04 2.09 2.06 1v4rA4 GLU 60 HB3 0.00 0.18 0.19 -0.04 1.99 2.32 1v4rA4 GLU 60 HG2 -0.00 0.04 -0.32 -0.04 2.34 2.02 1v4rA4 GLU 60 HG3 -0.00 0.01 -0.07 -0.04 2.34 2.24 1v4rA4 GLY 61 H -0.01 0.13 0.11 -0.55 8.43 8.12 1v4rA4 GLY 61 HA2 0.02 0.09 0.25 -0.51 4.01 3.85 1v4rA4 GLY 61 HA3 -0.00 -0.10 0.25 -0.51 4.01 3.64 1v4rA4 LEU 62 H -0.00 0.05 -0.65 -0.55 8.37 7.23 1v4rA4 LEU 62 HA 0.01 0.06 0.29 -0.75 4.35 3.95 1v4rA4 LEU 62 HB2 0.03 0.19 0.19 -0.04 1.64 2.01 1v4rA4 LEU 62 HB3 0.02 -0.08 0.21 -0.04 1.64 1.75 1v4rA4 LEU 62 HG 0.01 0.05 -0.19 -0.04 1.64 1.47 1v4rA4 LEU 62 HD13 0.01 -0.04 0.00 -0.04 0.93 0.87 1v4rA4 LEU 62 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.74 1v4rA4 VAL 63 H -0.01 0.45 0.19 -0.55 8.24 8.32 1v4rA4 VAL 63 HA 0.01 0.06 0.68 -0.75 4.13 4.12 1v4rA4 VAL 63 HB -0.06 0.05 -0.28 -0.04 2.12 1.80 1v4rA4 VAL 63 HG13 -0.05 -0.02 -0.50 -0.04 0.97 0.35 1v4rA4 VAL 63 HG23 -0.03 -0.02 -0.08 -0.04 0.95 0.77 1v4rA4 SER 64 H 0.00 0.57 0.18 -0.55 8.46 8.67 1v4rA4 SER 64 HA -0.01 0.14 0.73 -0.75 4.49 4.60 1v4rA4 SER 64 HB2 0.01 -0.03 0.02 -0.04 3.95 3.91 1v4rA4 SER 64 HB3 0.00 -0.03 -0.05 -0.04 3.93 3.82 1v4rA4 SER 65 H -0.01 0.20 -0.03 -0.55 8.46 8.08 1v4rA4 SER 65 HA -0.00 -0.02 0.64 -0.75 4.49 4.35 1v4rA4 SER 65 HB2 -0.01 0.01 0.15 -0.04 3.95 4.06 1v4rA4 SER 65 HB3 -0.01 0.02 0.01 -0.04 3.93 3.91 1v4rA4 ARG 66 H 0.00 0.46 0.27 -0.55 8.46 8.64 1v4rA4 ARG 66 HA 0.00 0.04 0.48 -0.75 4.34 4.10 1v4rA4 ARG 66 HB2 0.01 0.28 0.23 -0.04 1.90 2.37 1v4rA4 ARG 66 HB3 0.00 -0.31 0.12 -0.04 1.80 1.58 1v4rA4 ARG 66 HG2 0.01 0.23 0.08 -0.04 1.67 1.95 1v4rA4 ARG 66 HG3 0.01 0.03 0.02 -0.04 1.67 1.69 1v4rA4 ARG 66 HD2 0.00 -0.08 0.01 -0.04 3.22 3.12 1v4rA4 ARG 66 HD3 0.00 -0.01 -0.11 -0.04 3.22 3.07 1v4rA4 GLY 67 H 0.00 0.21 0.19 -0.55 8.43 8.29 1v4rA4 GLY 67 HA2 0.00 0.15 0.47 -0.51 4.01 4.12 1v4rA4 GLY 67 HA3 0.00 0.06 0.32 -0.51 4.01 3.88 1v4rA4 ALA 68 H 0.00 -0.10 -0.28 -0.55 8.40 7.47 1v4rA4 ALA 68 HA 0.00 0.26 0.87 -0.75 4.34 4.72 1v4rA4 ALA 68 HB3 0.00 0.01 0.02 -0.04 1.41 1.39 1v4rA4 LEU 69 H 0.00 -0.09 -0.01 -0.55 8.37 7.73 1v4rA4 LEU 69 HA 0.01 0.16 0.52 -0.75 4.35 4.28 1v4rA4 LEU 69 HB2 0.01 0.02 0.06 -0.04 1.64 1.68 1v4rA4 LEU 69 HB3 0.01 0.06 0.05 -0.04 1.64 1.72 1v4rA4 LEU 69 HG 0.01 -0.13 -0.01 -0.04 1.64 1.46 1v4rA4 LEU 69 HD13 0.01 0.02 -0.01 -0.04 0.93 0.90 1v4rA4 LEU 69 HD23 0.01 0.03 -0.05 -0.04 0.89 0.83 1v4rA4 GLY 70 H 0.00 0.03 -0.31 -0.55 8.43 7.61 1v4rA4 GLY 70 HA2 0.01 0.04 0.26 -0.51 4.01 3.80 1v4rA4 GLY 70 HA3 0.01 0.20 0.79 -0.51 4.01 4.50 1v4rA4 THR 71 H 0.01 0.13 0.10 -0.55 8.28 7.97 1v4rA4 THR 71 HA 0.00 -0.07 0.62 -0.75 4.39 4.19 1v4rA4 THR 71 HB 0.01 0.00 0.19 -0.04 4.32 4.48 1v4rA4 THR 71 HG23 -0.01 -0.00 -0.07 -0.04 1.22 1.10 1v4rA4 VAL 72 H 0.01 0.41 0.41 -0.55 8.24 8.52 1v4rA4 VAL 72 HA 0.03 -0.02 0.96 -0.75 4.13 4.34 1v4rA4 VAL 72 HB 0.02 0.23 -0.23 -0.04 2.12 2.10 1v4rA4 VAL 72 HG13 0.02 0.03 -0.43 -0.04 0.97 0.54 1v4rA4 VAL 72 HG23 0.01 -0.02 -0.16 -0.04 0.95 0.75 1v4rA4 VAL 73 H 0.04 1.00 0.23 -0.55 8.24 8.96 1v4rA4 VAL 73 HA 0.04 0.03 0.82 -0.75 4.13 4.26 1v4rA4 VAL 73 HB 0.05 0.03 0.07 -0.04 2.12 2.23 1v4rA4 VAL 73 HG13 0.07 0.07 -0.13 -0.04 0.97 0.94 1v4rA4 VAL 73 HG23 0.10 -0.01 -0.18 -0.04 0.95 0.82 1v4rA4 GLU 74 H 0.02 0.20 0.10 -0.55 8.60 8.37 1v4rA4 GLU 74 HA 0.02 0.08 0.85 -0.75 4.29 4.48 1v4rA4 GLU 74 HB2 0.01 -0.01 -0.18 -0.04 2.09 1.87 1v4rA4 GLU 74 HB3 0.01 0.05 -0.17 -0.04 1.99 1.84 1v4rA4 GLU 74 HG2 0.01 -0.04 -0.59 -0.04 2.34 1.68 1v4rA4 GLU 74 HG3 0.01 -0.01 -0.15 -0.04 2.34 2.15 1v4rA4 LYS 75 H 0.02 0.12 0.00 -0.55 8.42 8.01 1v4rA4 LYS 75 HA 0.02 0.20 0.61 -0.75 4.32 4.39 1v4rA4 LYS 75 HB2 0.02 0.02 0.10 -0.04 1.87 1.96 1v4rA4 LYS 75 HB3 0.01 -0.05 0.16 -0.04 1.79 1.88 1v4rA4 LYS 75 HG2 0.01 0.04 -0.19 -0.04 1.46 1.28 1v4rA4 LYS 75 HG3 0.01 0.05 -0.01 -0.04 1.46 1.47 1v4rA4 LYS 75 HD2 0.01 0.00 0.01 -0.04 1.69 1.68 1v4rA4 LYS 75 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 1v4rA4 LYS 75 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1v4rA4 LYS 75 HE3 0.01 0.03 -0.01 -0.04 2.99 2.97 1v4rA4 ASN 76 H 0.01 0.50 -0.06 -0.55 8.53 8.44 1v4rA4 ASN 76 HA 0.01 0.03 0.41 -0.75 4.76 4.45 1v4rA4 ASN 76 HB2 0.00 0.03 -0.00 -0.04 2.88 2.87 1v4rA4 ASN 76 HB3 0.00 -0.00 0.00 -0.04 2.79 2.75 1v4rA4 ASN 76 HD21 -0.00 0.30 0.18 -0.04 7.03 7.47 1v4rA4 ASN 76 HD22 -0.00 -0.17 0.03 -0.04 7.74 7.56 1v4rA4 PRO 77 HA 0.00 0.02 0.53 -0.51 4.44 4.48 1v4rA4 PRO 77 HB2 0.00 -0.03 0.06 -0.04 2.28 2.27 1v4rA4 PRO 77 HB3 0.00 0.00 0.07 -0.04 2.02 2.05 1v4rA4 PRO 77 HG2 0.00 -0.02 0.08 -0.04 2.03 2.05 1v4rA4 PRO 77 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 1v4rA4 PRO 77 HD2 0.00 0.05 0.19 -0.04 3.68 3.88 1v4rA4 PRO 77 HD3 0.00 0.23 0.23 -0.04 3.65 4.07 1v4rA4 ILE 78 H 0.00 0.13 0.19 -0.55 8.25 8.03 1v4rA4 ILE 78 HA 0.00 0.20 0.64 -0.75 4.18 4.27 1v4rA4 ILE 78 HB 0.00 -0.05 0.16 -0.04 1.89 1.97 1v4rA4 ILE 78 HG12 0.00 0.17 0.20 -0.04 1.49 1.82 1v4rA4 ILE 78 HG13 0.00 0.07 0.07 -0.04 1.21 1.31 1v4rA4 ILE 78 HG23 0.00 -0.03 -0.23 -0.04 0.93 0.62 1v4rA4 ILE 78 HD13 0.00 0.01 0.07 -0.04 0.88 0.92 1v4rA4 VAL 79 H 0.00 0.22 0.17 -0.55 8.24 8.08 1v4rA4 VAL 79 HA 0.00 0.04 0.42 -0.75 4.13 3.84 1v4rA4 VAL 79 HB 0.00 -0.03 0.19 -0.04 2.12 2.24 1v4rA4 VAL 79 HG13 0.00 -0.02 -0.09 -0.04 0.97 0.83 1v4rA4 VAL 79 HG23 0.00 0.02 0.10 -0.04 0.95 1.04 1v4rA4 ILE 80 H 0.00 0.28 0.31 -0.55 8.25 8.30 1v4rA4 ILE 80 HA 0.00 0.11 0.86 -0.75 4.18 4.40 1v4rA4 ILE 80 HB 0.00 -0.02 0.11 -0.04 1.89 1.95 1v4rA4 ILE 80 HG12 0.00 -0.02 -0.12 -0.04 1.49 1.31 1v4rA4 ILE 80 HG13 0.00 0.36 -0.20 -0.04 1.21 1.34 1v4rA4 ILE 80 HG23 0.00 -0.04 -0.33 -0.04 0.93 0.53 1v4rA4 ILE 80 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.81 1v4rA4 THR 81 H 0.00 0.19 0.10 -0.55 8.28 8.02 1v4rA4 THR 81 HA 0.00 0.13 0.51 -0.75 4.39 4.28 1v4rA4 THR 81 HB 0.00 -0.02 0.12 -0.04 4.32 4.39 1v4rA4 THR 81 HG23 0.00 0.01 -0.05 -0.04 1.22 1.13 1v4rA4 GLY 82 H 0.00 0.06 -0.03 -0.55 8.43 7.91 1v4rA4 GLY 82 HA2 -0.00 0.19 0.65 -0.51 4.01 4.34 1v4rA4 GLY 82 HA3 0.00 0.01 0.37 -0.51 4.01 3.88 1v4rA4 ALA 83 H 0.00 0.38 -0.53 -0.55 8.40 7.70 1v4rA4 ALA 83 HA 0.00 0.22 0.74 -0.75 4.34 4.55 1v4rA4 ALA 83 HB3 0.00 -0.01 0.06 -0.04 1.41 1.41 1v4rA4 ASP 84 H 0.00 0.16 0.12 -0.55 8.40 8.14 1v4rA4 ASP 84 HA -0.00 0.17 0.38 -0.75 4.63 4.42 1v4rA4 ASP 84 HB2 -0.00 0.04 0.09 -0.04 2.71 2.80 1v4rA4 ASP 84 HB3 -0.00 0.02 0.07 -0.04 2.70 2.75 1v4rA4 ARG 85 H -0.00 -0.03 -0.26 -0.55 8.46 7.61 1v4rA4 ARG 85 HA -0.00 0.13 0.59 -0.75 4.34 4.30 1v4rA4 ARG 85 HB2 -0.00 -0.02 0.03 -0.04 1.90 1.87 1v4rA4 ARG 85 HB3 -0.00 0.03 -0.11 -0.04 1.80 1.67 1v4rA4 ARG 85 HG2 -0.00 0.03 -0.01 -0.04 1.67 1.65 1v4rA4 ARG 85 HG3 0.00 -0.07 -0.00 -0.04 1.67 1.55 1v4rA4 ARG 85 HD2 0.00 0.01 -0.04 -0.04 3.22 3.15 1v4rA4 ARG 85 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 1v4rA4 LEU 86 H -0.00 -0.01 -0.20 -0.55 8.37 7.61 1v4rA4 LEU 86 HA -0.00 0.09 0.38 -0.75 4.35 4.06 1v4rA4 LEU 86 HB2 -0.00 0.12 -0.28 -0.04 1.64 1.43 1v4rA4 LEU 86 HB3 -0.00 -0.06 0.13 -0.04 1.64 1.66 1v4rA4 LEU 86 HG -0.00 -0.01 -0.02 -0.04 1.64 1.57 1v4rA4 LEU 86 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.75 1v4rA4 LEU 86 HD23 -0.00 0.02 0.03 -0.04 0.89 0.90 1v4rA4 LYS 87 H -0.01 0.36 0.32 -0.55 8.42 8.54 1v4rA4 LYS 87 HA -0.01 0.22 0.65 -0.75 4.32 4.43 1v4rA4 LYS 87 HB2 -0.01 0.03 -0.18 -0.04 1.87 1.66 1v4rA4 LYS 87 HB3 -0.01 -0.03 0.08 -0.04 1.79 1.79 1v4rA4 LYS 87 HG2 -0.02 -0.23 -0.14 -0.04 1.46 1.04 1v4rA4 LYS 87 HG3 -0.01 0.19 0.15 -0.04 1.46 1.75 1v4rA4 LYS 87 HD2 -0.03 0.01 -0.02 -0.04 1.69 1.60 1v4rA4 LYS 87 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 1v4rA4 LYS 87 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1v4rA4 LYS 87 HE3 -0.04 -0.02 -0.04 -0.04 2.99 2.85 1v4rA4 ARG 88 H -0.01 0.37 0.07 -0.55 8.46 8.35 1v4rA4 ARG 88 HA -0.01 0.28 0.86 -0.75 4.34 4.71 1v4rA4 ARG 88 HB2 -0.00 0.02 0.22 -0.04 1.90 2.09 1v4rA4 ARG 88 HB3 -0.00 0.12 0.03 -0.04 1.80 1.90 1v4rA4 ARG 88 HG2 -0.00 0.06 0.10 -0.04 1.67 1.78 1v4rA4 ARG 88 HG3 -0.00 -0.14 0.11 -0.04 1.67 1.59 1v4rA4 ARG 88 HD2 -0.00 0.06 0.01 -0.04 3.22 3.25 1v4rA4 ARG 88 HD3 -0.00 -0.02 0.04 -0.04 3.22 3.19 1v4rA4 MET 89 H -0.01 0.19 -0.46 -0.55 8.47 7.65 1v4rA4 MET 89 HA -0.02 0.04 0.27 -0.75 4.52 4.05 1v4rA4 MET 89 HB2 -0.01 0.20 0.32 -0.04 2.15 2.63 1v4rA4 MET 89 HB3 -0.01 0.00 0.02 -0.04 2.03 2.00 1v4rA4 MET 89 HG2 -0.02 -0.00 -0.02 -0.04 2.63 2.55 1v4rA4 MET 89 HG3 -0.01 -0.02 -0.27 -0.04 2.56 2.22 1v4rA4 MET 89 HE3 -0.01 0.00 -0.02 -0.04 2.10 2.03 1v4rA4 GLU 90 H -0.01 0.73 -0.23 -0.55 8.60 8.55 1v4rA4 GLU 90 HA -0.01 0.08 0.46 -0.75 4.29 4.07 1v4rA4 GLU 90 HB2 -0.00 0.03 0.12 -0.04 2.09 2.20 1v4rA4 GLU 90 HB3 -0.00 -0.08 0.14 -0.04 1.99 2.01 1v4rA4 GLU 90 HG2 -0.00 0.02 -0.31 -0.04 2.34 2.00 1v4rA4 GLU 90 HG3 -0.00 0.00 -0.01 -0.04 2.34 2.29 1v4rA4 LYS 91 H -0.00 0.06 -0.11 -0.55 8.42 7.81 1v4rA4 LYS 91 HA 0.00 0.14 0.55 -0.75 4.32 4.25 1v4rA4 LYS 91 HB2 -0.00 -0.09 0.09 -0.04 1.87 1.83 1v4rA4 LYS 91 HB3 0.00 0.08 -0.08 -0.04 1.79 1.75 1v4rA4 LYS 91 HG2 0.00 0.06 -0.04 -0.04 1.46 1.44 1v4rA4 LYS 91 HG3 -0.00 -0.05 -0.01 -0.04 1.46 1.36 1v4rA4 LYS 91 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 1v4rA4 LYS 91 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1v4rA4 LYS 91 HE2 0.00 -0.00 -0.04 -0.04 2.99 2.90 1v4rA4 LYS 91 HE3 0.00 0.01 -0.09 -0.04 2.99 2.86 1v4rA4 ASN 92 H 0.00 0.26 0.24 -0.55 8.53 8.49 1v4rA4 ASN 92 HA -0.01 0.10 0.88 -0.75 4.76 4.98 1v4rA4 ASN 92 HB2 -0.02 0.04 -0.03 -0.04 2.88 2.83 1v4rA4 ASN 92 HB3 0.00 0.03 0.15 -0.04 2.79 2.93 1v4rA4 ASN 92 HD21 -0.01 -0.05 0.08 -0.04 7.03 7.01 1v4rA4 ASN 92 HD22 -0.02 0.07 0.01 -0.04 7.74 7.75 1v4rA4 GLY 93 H 0.00 0.10 0.10 -0.55 8.43 8.09 1v4rA4 GLY 93 HA2 0.01 0.13 0.48 -0.51 4.01 4.12 1v4rA4 GLY 93 HA3 0.01 0.02 0.35 -0.51 4.01 3.87 1v4rA4 MET 94 H 0.01 0.12 0.07 -0.55 8.47 8.13 1v4rA4 MET 94 HA 0.03 0.18 0.55 -0.75 4.52 4.52 1v4rA4 MET 94 HB2 0.02 0.01 0.18 -0.04 2.15 2.33 1v4rA4 MET 94 HB3 0.01 0.02 0.11 -0.04 2.03 2.13 1v4rA4 MET 94 HG2 0.01 0.00 0.09 -0.04 2.63 2.70 1v4rA4 MET 94 HG3 0.01 0.01 0.08 -0.04 2.56 2.63 1v4rA4 MET 94 HE3 0.01 0.02 0.02 -0.04 2.10 2.10 1v4rA4 ARG 95 H 0.04 0.79 -0.29 -0.55 8.46 8.45 1v4rA4 ARG 95 HA 0.06 0.13 0.62 -0.75 4.34 4.39 1v4rA4 ARG 95 HB2 0.03 0.02 0.01 -0.04 1.90 1.92 1v4rA4 ARG 95 HB3 0.02 0.03 -0.25 -0.04 1.80 1.56 1v4rA4 ARG 95 HG2 0.01 -0.12 -0.26 -0.04 1.67 1.27 1v4rA4 ARG 95 HG3 0.01 0.01 -0.37 -0.04 1.67 1.27 1v4rA4 ARG 95 HD2 -0.00 -0.01 -0.11 -0.04 3.22 3.06 1v4rA4 ARG 95 HD3 0.00 0.03 -0.13 -0.04 3.22 3.09 1v4rA4 TYR 96 H 0.13 0.20 0.12 -0.55 8.29 8.19 1v4rA4 TYR 96 HA -0.00 0.21 0.96 -0.75 4.56 4.97 1v4rA4 TYR 96 HB2 -0.00 0.01 -0.08 -0.04 3.06 2.95 1v4rA4 TYR 96 HB3 -0.00 -0.01 0.00 -0.04 2.98 2.94 1v4rA4 TYR 96 HD2 -0.00 0.02 -0.11 -0.04 7.15 7.02 1v4rA4 TYR 96 HE2 -0.00 0.01 -0.02 -0.04 6.85 6.80 1v4rA4 ALA 97 H -0.50 0.19 0.08 -0.55 8.40 7.62 1v4rA4 ALA 97 HA -0.08 0.17 0.60 -0.75 4.34 4.28 1v4rA4 ALA 97 HB3 -0.17 0.02 0.08 -0.04 1.41 1.30 1v4rA4 PRO 98 HA 0.08 0.12 0.37 -0.51 4.44 4.50 1v4rA4 PRO 98 HB2 0.04 0.03 0.09 -0.04 2.28 2.40 1v4rA4 PRO 98 HB3 0.08 0.04 0.07 -0.04 2.02 2.17 1v4rA4 PRO 98 HG2 0.01 0.03 -0.01 -0.04 2.03 2.02 1v4rA4 PRO 98 HG3 0.03 0.05 0.09 -0.04 2.03 2.16 1v4rA4 PRO 98 HD2 -0.01 0.03 0.21 -0.04 3.68 3.86 1v4rA4 PRO 98 HD3 0.02 0.53 0.46 -0.04 3.65 4.61 1v4rA4 GLY 99 H -0.03 0.05 -0.45 -0.55 8.43 7.45 1v4rA4 GLY 99 HA2 -0.00 0.25 0.85 -0.51 4.01 4.60 1v4rA4 GLY 99 HA3 -0.01 0.02 0.28 -0.51 4.01 3.78 1v4rA4 GLU 100 H -0.05 0.23 -0.35 -0.55 8.60 7.88 1v4rA4 GLU 100 HA -0.04 0.24 0.70 -0.75 4.29 4.44 1v4rA4 GLU 100 HB2 -0.09 -0.06 -0.04 -0.04 2.09 1.86 1v4rA4 GLU 100 HB3 -0.13 0.11 0.09 -0.04 1.99 2.01 1v4rA4 GLU 100 HG2 -0.06 0.01 0.04 -0.04 2.34 2.29 1v4rA4 GLU 100 HG3 -0.05 0.02 0.04 -0.04 2.34 2.31