============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 17 1.000 -4.781 -4.354 0.986 -99.200 -91.000 TYR 20 0.840 -12.189 -4.981 2.464 -99.200 -91.000 HIS 26 0.900 -6.087 -17.153 4.915 -99.200 -91.000 PHE 35 1.000 -10.582 -2.195 -1.943 -99.200 -91.000 PHE 38 1.000 -15.924 -6.215 3.131 -99.200 -91.000 PHE 46 1.000 -8.457 8.433 4.076 -99.200 -91.000 PHE 73 1.000 0.805 -8.402 -6.115 -99.200 -91.000 PHE 76 1.000 -6.150 -7.298 -2.818 -99.200 -91.000 HIS 88 0.900 -2.737 10.094 5.559 -99.200 -91.000 PHE 91 1.000 2.118 12.226 -5.508 -99.200 -91.000 PHE 101 1.000 -2.663 29.001 -16.740 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nshA4 SER 1 HA -0.00 -0.10 0.15 -0.75 4.49 3.79 1nshA4 SER 1 HB2 -0.00 -0.01 0.09 -0.04 3.95 3.99 1nshA4 SER 1 HB3 -0.00 0.02 0.08 -0.04 3.93 3.98 1nshA4 ARG 2 H -0.00 0.04 -0.02 -0.55 8.46 7.93 1nshA4 ARG 2 HA -0.00 0.03 0.41 -0.75 4.34 4.03 1nshA4 ARG 2 HB2 -0.00 0.13 -0.45 -0.04 1.90 1.54 1nshA4 ARG 2 HB3 -0.00 -0.05 -0.04 -0.04 1.80 1.66 1nshA4 ARG 2 HG2 -0.00 0.05 0.19 -0.04 1.67 1.86 1nshA4 ARG 2 HG3 -0.00 -0.04 0.03 -0.04 1.67 1.62 1nshA4 ARG 2 HD2 -0.00 -0.00 0.05 -0.04 3.22 3.22 1nshA4 ARG 2 HD3 -0.00 -0.03 0.02 -0.04 3.22 3.17 1nshA4 PRO 3 HA -0.00 0.11 0.41 -0.51 4.44 4.45 1nshA4 PRO 3 HB2 -0.00 -0.11 0.18 -0.04 2.28 2.31 1nshA4 PRO 3 HB3 -0.00 0.05 0.14 -0.04 2.02 2.17 1nshA4 PRO 3 HG2 -0.00 0.07 0.04 -0.04 2.03 2.10 1nshA4 PRO 3 HG3 -0.00 0.07 0.04 -0.04 2.03 2.09 1nshA4 PRO 3 HD2 -0.00 0.07 0.09 -0.04 3.68 3.79 1nshA4 PRO 3 HD3 -0.00 0.23 0.06 -0.04 3.65 3.90 1nshA4 THR 4 H -0.00 0.20 0.14 -0.55 8.28 8.08 1nshA4 THR 4 HA -0.00 0.11 0.38 -0.75 4.39 4.12 1nshA4 THR 4 HB 0.00 0.38 0.29 -0.04 4.32 4.95 1nshA4 THR 4 HG23 0.00 -0.07 -0.23 -0.04 1.22 0.88 1nshA4 GLU 5 H 0.00 0.26 0.15 -0.55 8.60 8.47 1nshA4 GLU 5 HA -0.00 0.12 0.39 -0.75 4.29 4.04 1nshA4 GLU 5 HB2 0.00 0.04 0.20 -0.04 2.09 2.29 1nshA4 GLU 5 HB3 0.00 0.03 0.06 -0.04 1.99 2.04 1nshA4 GLU 5 HG2 0.00 0.01 0.09 -0.04 2.34 2.39 1nshA4 GLU 5 HG3 0.00 0.06 0.05 -0.04 2.34 2.41 1nshA4 THR 6 H 0.00 0.13 -0.16 -0.55 8.28 7.70 1nshA4 THR 6 HA 0.00 0.11 0.45 -0.75 4.39 4.19 1nshA4 THR 6 HB 0.00 0.04 -0.02 -0.04 4.32 4.31 1nshA4 THR 6 HG23 0.01 0.01 0.03 -0.04 1.22 1.23 1nshA4 GLU 7 H -0.00 0.12 -0.42 -0.55 8.60 7.75 1nshA4 GLU 7 HA -0.00 0.02 0.35 -0.75 4.29 3.91 1nshA4 GLU 7 HB2 -0.00 -0.04 0.19 -0.04 2.09 2.20 1nshA4 GLU 7 HB3 -0.00 0.02 0.05 -0.04 1.99 2.02 1nshA4 GLU 7 HG2 -0.00 -0.01 0.07 -0.04 2.34 2.36 1nshA4 GLU 7 HG3 -0.00 0.03 0.01 -0.04 2.34 2.34 1nshA4 ARG 8 H -0.01 0.38 -0.28 -0.55 8.46 8.00 1nshA4 ARG 8 HA -0.02 0.07 0.48 -0.75 4.34 4.12 1nshA4 ARG 8 HB2 -0.01 0.03 0.13 -0.04 1.90 2.01 1nshA4 ARG 8 HB3 -0.02 0.03 -0.04 -0.04 1.80 1.74 1nshA4 ARG 8 HG2 -0.01 0.02 0.01 -0.04 1.67 1.64 1nshA4 ARG 8 HG3 -0.02 -0.00 0.06 -0.04 1.67 1.67 1nshA4 ARG 8 HD2 -0.01 -0.07 -0.05 -0.04 3.22 3.06 1nshA4 ARG 8 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 1nshA4 CYS 9 H -0.01 0.21 -0.30 -0.55 8.50 7.85 1nshA4 CYS 9 HA -0.03 0.06 0.47 -0.75 4.58 4.33 1nshA4 CYS 9 HB2 -0.00 0.10 0.28 -0.04 2.97 3.31 1nshA4 CYS 9 HB3 -0.01 -0.03 0.05 -0.04 2.97 2.94 1nshA4 ILE 10 H -0.00 0.62 0.05 -0.55 8.25 8.37 1nshA4 ILE 10 HA 0.02 0.01 0.39 -0.75 4.18 3.84 1nshA4 ILE 10 HB 0.01 0.05 0.11 -0.04 1.89 2.02 1nshA4 ILE 10 HG12 0.02 -0.01 0.01 -0.04 1.49 1.46 1nshA4 ILE 10 HG13 0.01 -0.04 0.08 -0.04 1.21 1.22 1nshA4 ILE 10 HG23 0.03 -0.01 -0.02 -0.04 0.93 0.89 1nshA4 ILE 10 HD13 0.00 -0.02 -0.13 -0.04 0.88 0.69 1nshA4 GLU 11 H -0.01 0.38 -0.18 -0.55 8.60 8.24 1nshA4 GLU 11 HA -0.02 -0.02 0.31 -0.75 4.29 3.80 1nshA4 GLU 11 HB2 -0.02 0.15 0.12 -0.04 2.09 2.30 1nshA4 GLU 11 HB3 -0.04 0.03 -0.07 -0.04 1.99 1.87 1nshA4 GLU 11 HG2 -0.02 -0.05 0.04 -0.04 2.34 2.27 1nshA4 GLU 11 HG3 -0.01 0.01 0.04 -0.04 2.34 2.34 1nshA4 SER 12 H -0.05 0.31 -0.70 -0.55 8.46 7.47 1nshA4 SER 12 HA -0.10 0.02 0.42 -0.75 4.49 4.08 1nshA4 SER 12 HB2 -0.09 -0.05 0.12 -0.04 3.95 3.89 1nshA4 SER 12 HB3 -0.08 -0.06 0.10 -0.04 3.93 3.84 1nshA4 LEU 13 H -0.09 0.43 0.06 -0.55 8.37 8.22 1nshA4 LEU 13 HA -0.35 0.06 0.51 -0.75 4.35 3.82 1nshA4 LEU 13 HB2 0.01 0.12 0.20 -0.04 1.64 1.94 1nshA4 LEU 13 HB3 0.17 -0.05 -0.02 -0.04 1.64 1.71 1nshA4 LEU 13 HG 0.07 0.02 0.02 -0.04 1.64 1.71 1nshA4 LEU 13 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.90 1nshA4 LEU 13 HD23 -0.08 -0.01 -0.02 -0.04 0.89 0.74 1nshA4 ILE 14 H -0.04 0.56 0.02 -0.55 8.25 8.24 1nshA4 ILE 14 HA 0.42 -0.01 0.35 -0.75 4.18 4.19 1nshA4 ILE 14 HB -0.01 0.10 -0.08 -0.04 1.89 1.86 1nshA4 ILE 14 HG12 0.14 -0.05 0.01 -0.04 1.49 1.54 1nshA4 ILE 14 HG13 0.08 0.21 0.11 -0.04 1.21 1.57 1nshA4 ILE 14 HG23 0.14 -0.02 0.03 -0.04 0.93 1.03 1nshA4 ILE 14 HD13 0.03 -0.05 -0.32 -0.04 0.88 0.49 1nshA4 ALA 15 H -0.27 0.34 -0.79 -0.55 8.40 7.13 1nshA4 ALA 15 HA -0.19 0.02 0.64 -0.75 4.34 4.06 1nshA4 ALA 15 HB3 -0.16 0.11 0.08 -0.04 1.41 1.41 1nshA4 VAL 16 H -0.59 0.42 -0.01 -0.55 8.24 7.51 1nshA4 VAL 16 HA -0.44 0.05 0.37 -0.75 4.13 3.35 1nshA4 VAL 16 HB -0.26 -0.05 0.06 -0.04 2.12 1.83 1nshA4 VAL 16 HG13 -0.30 0.08 0.14 -0.04 0.97 0.86 1nshA4 VAL 16 HG23 -1.04 0.02 0.03 -0.04 0.95 -0.07 1nshA4 PHE 17 H -1.07 0.30 -0.58 -0.55 8.34 6.44 1nshA4 PHE 17 HA -0.58 0.05 0.54 -0.75 4.62 3.89 1nshA4 PHE 17 HB2 -0.50 0.12 0.04 -0.04 3.15 2.77 1nshA4 PHE 17 HB3 -1.44 -0.09 0.00 -0.04 3.06 1.49 1nshA4 PHE 17 HD2 0.14 0.03 -0.02 -0.04 7.28 7.39 1nshA4 PHE 17 HE2 0.15 -0.03 -0.26 -0.04 7.38 7.20 1nshA4 PHE 17 HZ 0.08 -0.03 -0.13 -0.04 7.32 7.19 1nshA4 GLN 18 H -0.19 0.51 0.07 -0.55 8.47 8.32 1nshA4 GLN 18 HA -0.11 -0.03 0.35 -0.75 4.36 3.82 1nshA4 GLN 18 HB2 -0.11 0.07 0.11 -0.04 2.15 2.18 1nshA4 GLN 18 HB3 0.01 -0.05 0.11 -0.04 2.02 2.05 1nshA4 GLN 18 HG2 -0.01 0.42 0.34 -0.04 2.40 3.11 1nshA4 GLN 18 HG3 -0.01 -0.06 -0.03 -0.04 2.39 2.25 1nshA4 GLN 18 HE21 0.03 -0.10 -0.02 -0.04 6.97 6.83 1nshA4 GLN 18 HE22 0.08 0.05 -0.02 -0.04 7.69 7.77 1nshA4 LYS 19 H -0.48 0.45 -0.77 -0.55 8.42 7.07 1nshA4 LYS 19 HA -0.20 0.00 0.40 -0.75 4.32 3.78 1nshA4 LYS 19 HB2 -0.42 0.17 0.06 -0.04 1.87 1.63 1nshA4 LYS 19 HB3 -0.80 0.03 0.05 -0.04 1.79 1.03 1nshA4 LYS 19 HG2 -0.13 -0.02 0.00 -0.04 1.46 1.27 1nshA4 LYS 19 HG3 -0.14 -0.01 -0.05 -0.04 1.46 1.22 1nshA4 LYS 19 HD2 -0.14 -0.01 0.01 -0.04 1.69 1.50 1nshA4 LYS 19 HD3 -0.07 -0.01 0.00 -0.04 1.68 1.56 1nshA4 LYS 19 HE2 0.00 -0.00 0.04 -0.04 2.99 2.99 1nshA4 LYS 19 HE3 -0.07 -0.01 0.14 -0.04 2.99 3.02 1nshA4 TYR 20 H -0.95 0.28 -0.06 -0.55 8.29 7.01 1nshA4 TYR 20 HA -0.30 0.10 0.53 -0.75 4.56 4.14 1nshA4 TYR 20 HB2 -0.03 -0.09 0.01 -0.04 3.06 2.91 1nshA4 TYR 20 HB3 0.07 -0.02 0.00 -0.04 2.98 2.99 1nshA4 TYR 20 HD2 -0.97 -0.08 -0.08 -0.04 7.15 5.98 1nshA4 TYR 20 HE2 -0.45 -0.07 -0.02 -0.04 6.85 6.27 1nshA4 ALA 21 H -0.18 0.71 0.09 -0.55 8.40 8.48 1nshA4 ALA 21 HA 0.04 -0.09 0.51 -0.75 4.34 4.05 1nshA4 ALA 21 HB3 -0.22 -0.03 -0.24 -0.04 1.41 0.89 1nshA4 GLY 22 H -0.07 0.14 -0.12 -0.55 8.43 7.83 1nshA4 GLY 22 HA2 0.07 -0.15 0.54 -0.51 4.01 3.96 1nshA4 GLY 22 HA3 0.03 0.01 0.42 -0.51 4.01 3.95 1nshA4 LYS 23 H -0.06 0.24 0.09 -0.55 8.42 8.14 1nshA4 LYS 23 HA -0.02 -0.01 0.44 -0.75 4.32 3.98 1nshA4 LYS 23 HB2 0.06 0.18 -0.36 -0.04 1.87 1.70 1nshA4 LYS 23 HB3 0.04 0.01 0.29 -0.04 1.79 2.09 1nshA4 LYS 23 HG2 0.05 -0.08 0.01 -0.04 1.46 1.39 1nshA4 LYS 23 HG3 0.10 0.04 0.08 -0.04 1.46 1.65 1nshA4 LYS 23 HD2 0.13 -0.07 0.02 -0.04 1.69 1.73 1nshA4 LYS 23 HD3 0.13 0.07 0.02 -0.04 1.68 1.87 1nshA4 LYS 23 HE2 0.04 0.01 -0.05 -0.04 2.99 2.95 1nshA4 LYS 23 HE3 0.05 -0.06 -0.01 -0.04 2.99 2.93 1nshA4 ASP 24 H 0.01 0.89 0.35 -0.55 8.40 9.10 1nshA4 ASP 24 HA -0.05 0.06 0.72 -0.75 4.63 4.61 1nshA4 ASP 24 HB2 0.01 0.00 -0.17 -0.04 2.71 2.50 1nshA4 ASP 24 HB3 0.01 0.01 0.02 -0.04 2.70 2.71 1nshA4 GLY 25 H -0.02 0.17 0.05 -0.55 8.43 8.08 1nshA4 GLY 25 HA2 0.03 0.01 0.35 -0.51 4.01 3.89 1nshA4 GLY 25 HA3 0.04 0.20 0.68 -0.51 4.01 4.42 1nshA4 HIS 26 H 0.04 0.11 -0.71 -0.55 8.41 7.30 1nshA4 HIS 26 HA 0.01 -0.03 0.28 -0.75 4.63 4.13 1nshA4 HIS 26 HB2 0.01 -0.05 -0.47 -0.04 3.26 2.71 1nshA4 HIS 26 HB3 0.01 0.03 0.21 -0.04 3.20 3.41 1nshA4 HIS 26 HD2 -0.01 0.02 0.00 -0.04 6.97 6.94 1nshA4 HIS 26 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.66 1nshA4 SER 27 H 0.12 0.19 0.06 -0.55 8.46 8.28 1nshA4 SER 27 HA 0.06 0.23 0.83 -0.75 4.49 4.86 1nshA4 SER 27 HB2 0.08 0.00 -0.01 -0.04 3.95 3.98 1nshA4 SER 27 HB3 0.06 -0.05 0.07 -0.04 3.93 3.97 1nshA4 VAL 28 H 0.06 0.18 0.07 -0.55 8.24 8.00 1nshA4 VAL 28 HA 0.10 0.20 0.68 -0.75 4.13 4.36 1nshA4 VAL 28 HB 0.07 -0.06 0.20 -0.04 2.12 2.28 1nshA4 VAL 28 HG13 0.01 0.04 -0.05 -0.04 0.97 0.92 1nshA4 VAL 28 HG23 0.04 0.01 -0.03 -0.04 0.95 0.94 1nshA4 THR 29 H 0.13 0.25 -0.54 -0.55 8.28 7.57 1nshA4 THR 29 HA 0.33 0.01 0.44 -0.75 4.39 4.41 1nshA4 THR 29 HB 0.12 -0.20 -0.05 -0.04 4.32 4.14 1nshA4 THR 29 HG23 0.07 0.05 -0.40 -0.04 1.22 0.90 1nshA4 LEU 30 H 0.24 -0.09 -0.01 -0.55 8.37 7.97 1nshA4 LEU 30 HA 0.12 0.39 0.74 -0.75 4.35 4.85 1nshA4 LEU 30 HB2 0.00 0.02 -0.24 -0.04 1.64 1.38 1nshA4 LEU 30 HB3 0.29 -0.16 0.12 -0.04 1.64 1.85 1nshA4 LEU 30 HG 0.01 0.08 -0.06 -0.04 1.64 1.62 1nshA4 LEU 30 HD13 0.38 0.01 -0.04 -0.04 0.93 1.23 1nshA4 LEU 30 HD23 0.25 0.04 -0.19 -0.04 0.89 0.95 1nshA4 SER 31 H 0.20 0.23 0.06 -0.55 8.46 8.40 1nshA4 SER 31 HA 0.09 0.08 0.54 -0.75 4.49 4.45 1nshA4 SER 31 HB2 0.09 0.23 0.21 -0.04 3.95 4.44 1nshA4 SER 31 HB3 0.13 0.11 -0.27 -0.04 3.93 3.86 1nshA4 LYS 32 H 0.06 0.28 0.11 -0.55 8.42 8.32 1nshA4 LYS 32 HA 0.07 0.09 0.36 -0.75 4.32 4.08 1nshA4 LYS 32 HB2 0.04 0.01 0.09 -0.04 1.87 1.97 1nshA4 LYS 32 HB3 0.04 0.10 0.04 -0.04 1.79 1.92 1nshA4 LYS 32 HG2 -0.00 0.01 0.02 -0.04 1.46 1.44 1nshA4 LYS 32 HG3 0.02 -0.01 0.05 -0.04 1.46 1.48 1nshA4 LYS 32 HD2 0.01 0.05 0.01 -0.04 1.69 1.72 1nshA4 LYS 32 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.63 1nshA4 LYS 32 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 1nshA4 LYS 32 HE3 0.00 0.03 -0.02 -0.04 2.99 2.97 1nshA4 THR 33 H 0.08 0.09 -0.23 -0.55 8.28 7.67 1nshA4 THR 33 HA 0.07 0.16 0.53 -0.75 4.39 4.40 1nshA4 THR 33 HB 0.05 -0.02 0.09 -0.04 4.32 4.40 1nshA4 THR 33 HG23 0.03 0.02 -0.15 -0.04 1.22 1.08 1nshA4 GLU 34 H 0.13 0.04 -0.19 -0.55 8.60 8.03 1nshA4 GLU 34 HA 0.09 0.07 0.37 -0.75 4.29 4.07 1nshA4 GLU 34 HB2 0.19 -0.09 0.09 -0.04 2.09 2.24 1nshA4 GLU 34 HB3 0.32 0.00 -0.08 -0.04 1.99 2.19 1nshA4 GLU 34 HG2 0.21 -0.01 0.08 -0.04 2.34 2.57 1nshA4 GLU 34 HG3 0.13 -0.01 0.02 -0.04 2.34 2.43 1nshA4 PHE 35 H 0.29 0.35 -0.58 -0.55 8.34 7.85 1nshA4 PHE 35 HA 0.01 0.03 0.47 -0.75 4.62 4.38 1nshA4 PHE 35 HB2 0.14 0.01 0.05 -0.04 3.15 3.31 1nshA4 PHE 35 HB3 0.09 0.12 -0.06 -0.04 3.06 3.17 1nshA4 PHE 35 HD2 0.24 0.01 -0.06 -0.04 7.28 7.43 1nshA4 PHE 35 HE2 0.31 0.02 -0.09 -0.04 7.38 7.58 1nshA4 PHE 35 HZ 0.37 -0.01 -0.03 -0.04 7.32 7.60 1nshA4 LEU 36 H 0.13 0.29 -0.30 -0.55 8.37 7.94 1nshA4 LEU 36 HA 0.04 0.06 0.37 -0.75 4.35 4.07 1nshA4 LEU 36 HB2 0.04 0.31 0.32 -0.04 1.64 2.27 1nshA4 LEU 36 HB3 0.00 0.00 -0.04 -0.04 1.64 1.57 1nshA4 LEU 36 HG 0.03 -0.03 0.04 -0.04 1.64 1.64 1nshA4 LEU 36 HD13 0.04 0.00 -0.01 -0.04 0.93 0.92 1nshA4 LEU 36 HD23 0.10 -0.06 0.04 -0.04 0.89 0.92 1nshA4 SER 37 H -0.05 0.33 -0.04 -0.55 8.46 8.16 1nshA4 SER 37 HA -0.11 0.12 0.40 -0.75 4.49 4.15 1nshA4 SER 37 HB2 -0.25 0.02 -0.02 -0.04 3.95 3.67 1nshA4 SER 37 HB3 -0.13 0.01 0.07 -0.04 3.93 3.85 1nshA4 PHE 38 H -0.21 0.39 -0.12 -0.55 8.34 7.85 1nshA4 PHE 38 HA -0.29 0.02 0.42 -0.75 4.62 4.02 1nshA4 PHE 38 HB2 -0.92 0.21 0.22 -0.04 3.15 2.62 1nshA4 PHE 38 HB3 -1.55 -0.03 -0.00 -0.04 3.06 1.45 1nshA4 PHE 38 HD2 -0.24 0.04 0.08 -0.04 7.28 7.13 1nshA4 PHE 38 HE2 0.06 0.03 0.02 -0.04 7.38 7.45 1nshA4 PHE 38 HZ 0.08 0.06 -0.03 -0.04 7.32 7.39 1nshA4 MET 39 H -0.29 0.54 -0.23 -0.55 8.47 7.95 1nshA4 MET 39 HA -0.20 -0.14 0.28 -0.75 4.52 3.70 1nshA4 MET 39 HB2 -0.48 -0.08 0.11 -0.04 2.15 1.67 1nshA4 MET 39 HB3 -0.12 0.16 0.09 -0.04 2.03 2.12 1nshA4 MET 39 HG2 -0.00 0.01 -0.15 -0.04 2.63 2.45 1nshA4 MET 39 HG3 -0.05 0.08 -0.01 -0.04 2.56 2.54 1nshA4 MET 39 HE3 -0.06 -0.03 -0.04 -0.04 2.10 1.94 1nshA4 ASN 40 H -0.10 0.24 -0.78 -0.55 8.53 7.35 1nshA4 ASN 40 HA -0.02 0.10 0.41 -0.75 4.76 4.50 1nshA4 ASN 40 HB2 -0.07 0.13 0.23 -0.04 2.88 3.13 1nshA4 ASN 40 HB3 -0.04 -0.09 0.04 -0.04 2.79 2.66 1nshA4 ASN 40 HD21 -0.04 -0.03 -0.20 -0.04 7.03 6.71 1nshA4 ASN 40 HD22 -0.01 -0.12 -0.04 -0.04 7.74 7.52 1nshA4 THR 41 H -0.06 0.38 -0.46 -0.55 8.28 7.59 1nshA4 THR 41 HA -0.01 0.18 0.90 -0.75 4.39 4.71 1nshA4 THR 41 HB 0.00 -0.03 0.06 -0.04 4.32 4.31 1nshA4 THR 41 HG23 -0.05 -0.00 -0.06 -0.04 1.22 1.06 1nshA4 GLU 42 H 0.04 0.23 0.21 -0.55 8.60 8.55 1nshA4 GLU 42 HA 0.04 0.04 0.41 -0.75 4.29 4.02 1nshA4 GLU 42 HB2 0.09 -0.01 0.05 -0.04 2.09 2.18 1nshA4 GLU 42 HB3 0.07 -0.00 0.04 -0.04 1.99 2.06 1nshA4 GLU 42 HG2 0.16 -0.04 0.14 -0.04 2.34 2.55 1nshA4 GLU 42 HG3 0.35 -0.01 0.08 -0.04 2.34 2.72 1nshA4 LEU 43 H -0.03 0.29 -0.24 -0.55 8.37 7.84 1nshA4 LEU 43 HA -0.01 0.14 0.83 -0.75 4.35 4.56 1nshA4 LEU 43 HB2 -0.09 -0.05 0.04 -0.04 1.64 1.50 1nshA4 LEU 43 HB3 -0.03 0.02 0.18 -0.04 1.64 1.77 1nshA4 LEU 43 HG -0.05 0.00 -0.13 -0.04 1.64 1.42 1nshA4 LEU 43 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.83 1nshA4 LEU 43 HD23 -0.16 0.01 0.01 -0.04 0.89 0.70 1nshA4 ALA 44 H 0.02 0.45 -0.67 -0.55 8.40 7.66 1nshA4 ALA 44 HA 0.03 0.28 0.36 -0.75 4.34 4.26 1nshA4 ALA 44 HB3 0.01 0.02 -0.16 -0.04 1.41 1.25 1nshA4 ALA 45 H 0.08 0.21 -0.18 -0.55 8.40 7.97 1nshA4 ALA 45 HA 0.09 0.05 0.33 -0.75 4.34 4.06 1nshA4 ALA 45 HB3 0.20 0.03 0.02 -0.04 1.41 1.62 1nshA4 PHE 46 H 0.27 0.23 -0.87 -0.55 8.34 7.41 1nshA4 PHE 46 HA 0.03 0.16 0.80 -0.75 4.62 4.86 1nshA4 PHE 46 HB2 0.03 0.05 -0.02 -0.04 3.15 3.17 1nshA4 PHE 46 HB3 0.05 -0.02 0.13 -0.04 3.06 3.18 1nshA4 PHE 46 HD2 0.05 -0.08 -0.35 -0.04 7.28 6.86 1nshA4 PHE 46 HE2 0.11 -0.03 -0.12 -0.04 7.38 7.30 1nshA4 PHE 46 HZ 0.27 -0.02 -0.07 -0.04 7.32 7.46 1nshA4 THR 47 H 0.09 0.57 -0.28 -0.55 8.28 8.12 1nshA4 THR 47 HA 0.04 -0.06 0.35 -0.75 4.39 3.97 1nshA4 THR 47 HB 0.09 0.12 0.16 -0.04 4.32 4.65 1nshA4 THR 47 HG23 0.05 -0.02 -0.13 -0.04 1.22 1.08 1nshA4 LYS 48 H 0.03 -0.10 0.19 -0.55 8.42 7.98 1nshA4 LYS 48 HA 0.01 0.24 1.03 -0.75 4.32 4.85 1nshA4 LYS 48 HB2 0.01 -0.02 0.03 -0.04 1.87 1.85 1nshA4 LYS 48 HB3 0.02 0.01 -0.05 -0.04 1.79 1.74 1nshA4 LYS 48 HG2 0.04 -0.09 -0.37 -0.04 1.46 1.00 1nshA4 LYS 48 HG3 0.02 -0.27 0.13 -0.04 1.46 1.30 1nshA4 LYS 48 HD2 0.01 -0.02 -0.11 -0.04 1.69 1.53 1nshA4 LYS 48 HD3 0.01 0.03 -0.22 -0.04 1.68 1.45 1nshA4 LYS 48 HE2 0.02 0.02 -0.07 -0.04 2.99 2.91 1nshA4 LYS 48 HE3 0.03 -0.04 -0.09 -0.04 2.99 2.85 1nshA4 ASN 49 H 0.01 -0.09 0.14 -0.55 8.53 8.04 1nshA4 ASN 49 HA -0.00 0.17 0.43 -0.75 4.76 4.60 1nshA4 ASN 49 HB2 0.00 -0.06 -0.16 -0.04 2.88 2.62 1nshA4 ASN 49 HB3 -0.00 -0.02 0.17 -0.04 2.79 2.90 1nshA4 ASN 49 HD21 -0.00 -0.02 0.06 -0.04 7.03 7.02 1nshA4 ASN 49 HD22 -0.00 -0.03 0.07 -0.04 7.74 7.74 1nshA4 GLN 50 H -0.01 -0.04 0.03 -0.55 8.47 7.91 1nshA4 GLN 50 HA -0.04 0.13 0.50 -0.75 4.36 4.19 1nshA4 GLN 50 HB2 -0.03 0.11 -0.04 -0.04 2.15 2.15 1nshA4 GLN 50 HB3 -0.08 -0.00 0.14 -0.04 2.02 2.04 1nshA4 GLN 50 HG2 -0.02 -0.29 -0.03 -0.04 2.40 2.02 1nshA4 GLN 50 HG3 -0.09 0.12 -0.13 -0.04 2.39 2.25 1nshA4 GLN 50 HE21 -0.01 -0.51 -0.03 -0.04 6.97 6.37 1nshA4 GLN 50 HE22 -0.03 0.08 0.03 -0.04 7.69 7.72 1nshA4 LYS 51 H -0.04 0.15 0.17 -0.55 8.42 8.15 1nshA4 LYS 51 HA -0.01 0.12 0.38 -0.75 4.32 4.05 1nshA4 LYS 51 HB2 -0.03 0.00 0.18 -0.04 1.87 1.98 1nshA4 LYS 51 HB3 -0.02 0.00 0.02 -0.04 1.79 1.75 1nshA4 LYS 51 HG2 -0.01 0.03 0.13 -0.04 1.46 1.56 1nshA4 LYS 51 HG3 -0.01 0.00 0.06 -0.04 1.46 1.47 1nshA4 LYS 51 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.56 1nshA4 LYS 51 HD3 -0.01 0.00 0.02 -0.04 1.68 1.66 1nshA4 LYS 51 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 1nshA4 LYS 51 HE3 -0.01 0.01 0.02 -0.04 2.99 2.96 1nshA4 ASP 52 H -0.02 0.02 -0.36 -0.55 8.40 7.50 1nshA4 ASP 52 HA 0.00 0.28 0.94 -0.75 4.63 5.11 1nshA4 ASP 52 HB2 -0.00 0.02 0.07 -0.04 2.71 2.76 1nshA4 ASP 52 HB3 0.01 -0.07 0.17 -0.04 2.70 2.77 1nshA4 PRO 53 HA 0.01 0.11 0.43 -0.51 4.44 4.49 1nshA4 PRO 53 HB2 0.01 0.01 0.09 -0.04 2.28 2.35 1nshA4 PRO 53 HB3 0.01 0.10 0.02 -0.04 2.02 2.11 1nshA4 PRO 53 HG2 0.01 0.00 -0.05 -0.04 2.03 1.95 1nshA4 PRO 53 HG3 0.01 0.08 0.02 -0.04 2.03 2.10 1nshA4 PRO 53 HD2 0.01 0.05 0.20 -0.04 3.68 3.90 1nshA4 PRO 53 HD3 0.00 0.39 0.05 -0.04 3.65 4.05 1nshA4 GLY 54 H 0.02 0.09 -0.57 -0.55 8.43 7.43 1nshA4 GLY 54 HA2 0.03 0.18 0.81 -0.51 4.01 4.52 1nshA4 GLY 54 HA3 0.02 0.09 0.22 -0.51 4.01 3.84 1nshA4 VAL 55 H 0.03 0.27 -0.16 -0.55 8.24 7.82 1nshA4 VAL 55 HA 0.05 0.10 0.38 -0.75 4.13 3.91 1nshA4 VAL 55 HB 0.06 0.02 0.18 -0.04 2.12 2.33 1nshA4 VAL 55 HG13 0.11 0.01 -0.08 -0.04 0.97 0.97 1nshA4 VAL 55 HG23 0.03 0.12 0.16 -0.04 0.95 1.21 1nshA4 LEU 56 H 0.06 0.17 -0.12 -0.55 8.37 7.93 1nshA4 LEU 56 HA 0.11 0.13 0.45 -0.75 4.35 4.29 1nshA4 LEU 56 HB2 0.09 0.13 0.07 -0.04 1.64 1.89 1nshA4 LEU 56 HB3 0.06 0.00 0.12 -0.04 1.64 1.78 1nshA4 LEU 56 HG 0.11 -0.09 -0.24 -0.04 1.64 1.37 1nshA4 LEU 56 HD13 0.05 0.03 -0.06 -0.04 0.93 0.90 1nshA4 LEU 56 HD23 0.05 -0.04 -0.12 -0.04 0.89 0.74 1nshA4 ASP 57 H 0.05 0.16 -0.19 -0.55 8.40 7.87 1nshA4 ASP 57 HA 0.05 0.02 0.35 -0.75 4.63 4.29 1nshA4 ASP 57 HB2 0.03 0.08 0.13 -0.04 2.71 2.92 1nshA4 ASP 57 HB3 0.03 0.07 -0.01 -0.04 2.70 2.75 1nshA4 ARG 58 H 0.05 0.38 -0.69 -0.55 8.46 7.65 1nshA4 ARG 58 HA 0.03 -0.03 0.41 -0.75 4.34 3.99 1nshA4 ARG 58 HB2 0.05 0.22 0.22 -0.04 1.90 2.34 1nshA4 ARG 58 HB3 0.04 -0.03 -0.07 -0.04 1.80 1.70 1nshA4 ARG 58 HG2 0.03 -0.00 -0.00 -0.04 1.67 1.65 1nshA4 ARG 58 HG3 0.04 -0.07 -0.09 -0.04 1.67 1.51 1nshA4 ARG 58 HD2 0.03 0.02 -0.02 -0.04 3.22 3.21 1nshA4 ARG 58 HD3 0.02 -0.07 0.05 -0.04 3.22 3.18 1nshA4 MET 59 H 0.06 0.43 -0.15 -0.55 8.47 8.26 1nshA4 MET 59 HA 0.02 0.09 0.34 -0.75 4.52 4.21 1nshA4 MET 59 HB2 0.05 0.10 0.21 -0.04 2.15 2.48 1nshA4 MET 59 HB3 0.10 0.13 0.25 -0.04 2.03 2.46 1nshA4 MET 59 HG2 0.06 0.04 -0.35 -0.04 2.63 2.34 1nshA4 MET 59 HG3 0.07 -0.16 -0.00 -0.04 2.56 2.42 1nshA4 MET 59 HE3 0.31 0.07 -0.06 -0.04 2.10 2.37 1nshA4 MET 60 H 0.06 0.38 -0.10 -0.55 8.47 8.26 1nshA4 MET 60 HA -0.00 0.04 0.46 -0.75 4.52 4.26 1nshA4 MET 60 HB2 0.06 0.07 0.07 -0.04 2.15 2.30 1nshA4 MET 60 HB3 0.04 -0.04 0.00 -0.04 2.03 1.99 1nshA4 MET 60 HG2 0.06 -0.03 -0.05 -0.04 2.63 2.57 1nshA4 MET 60 HG3 0.14 0.05 -0.02 -0.04 2.56 2.69 1nshA4 MET 60 HE3 -0.00 -0.00 0.04 -0.04 2.10 2.09 1nshA4 LYS 61 H 0.02 0.51 -0.25 -0.55 8.42 8.15 1nshA4 LYS 61 HA 0.01 0.04 0.61 -0.75 4.32 4.23 1nshA4 LYS 61 HB2 0.01 -0.07 0.06 -0.04 1.87 1.83 1nshA4 LYS 61 HB3 0.02 0.05 0.14 -0.04 1.79 1.96 1nshA4 LYS 61 HG2 0.02 -0.09 -0.12 -0.04 1.46 1.23 1nshA4 LYS 61 HG3 0.02 -0.06 0.33 -0.04 1.46 1.71 1nshA4 LYS 61 HD2 0.01 0.04 -0.13 -0.04 1.69 1.58 1nshA4 LYS 61 HD3 0.01 -0.06 -0.22 -0.04 1.68 1.37 1nshA4 LYS 61 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.88 1nshA4 LYS 61 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 1nshA4 LYS 62 H 0.01 0.68 0.04 -0.55 8.42 8.60 1nshA4 LYS 62 HA -0.00 0.03 0.54 -0.75 4.32 4.14 1nshA4 LYS 62 HB2 0.01 -0.10 0.12 -0.04 1.87 1.86 1nshA4 LYS 62 HB3 0.00 0.20 0.06 -0.04 1.79 2.01 1nshA4 LYS 62 HG2 -0.00 -0.04 0.14 -0.04 1.46 1.52 1nshA4 LYS 62 HG3 0.01 -0.04 0.03 -0.04 1.46 1.42 1nshA4 LYS 62 HD2 -0.00 -0.01 -0.06 -0.04 1.69 1.58 1nshA4 LYS 62 HD3 -0.02 0.05 -0.11 -0.04 1.68 1.56 1nshA4 LYS 62 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1nshA4 LYS 62 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.88 1nshA4 LEU 63 H -0.01 0.02 -1.10 -0.55 8.37 6.73 1nshA4 LEU 63 HA -0.05 0.07 0.30 -0.75 4.35 3.91 1nshA4 LEU 63 HB2 -0.08 -0.12 0.02 -0.04 1.64 1.41 1nshA4 LEU 63 HB3 -0.03 0.08 0.23 -0.04 1.64 1.88 1nshA4 LEU 63 HG -0.05 -0.52 -0.26 -0.04 1.64 0.77 1nshA4 LEU 63 HD13 -0.04 -0.04 0.01 -0.04 0.93 0.82 1nshA4 LEU 63 HD23 -0.02 -0.03 -0.09 -0.04 0.89 0.72 1nshA4 ASP 64 H -0.03 0.17 -0.69 -0.55 8.40 7.30 1nshA4 ASP 64 HA -0.03 -0.05 0.24 -0.75 4.63 4.05 1nshA4 ASP 64 HB2 -0.02 0.04 0.00 -0.04 2.71 2.69 1nshA4 ASP 64 HB3 -0.03 0.11 -0.07 -0.04 2.70 2.66 1nshA4 LEU 65 H -0.06 -0.12 -0.64 -0.55 8.37 7.00 1nshA4 LEU 65 HA -0.06 0.09 0.50 -0.75 4.35 4.12 1nshA4 LEU 65 HB2 -0.11 -0.09 0.17 -0.04 1.64 1.57 1nshA4 LEU 65 HB3 -0.10 0.25 -0.25 -0.04 1.64 1.50 1nshA4 LEU 65 HG -0.18 -0.10 -0.01 -0.04 1.64 1.31 1nshA4 LEU 65 HD13 -0.24 -0.05 -0.09 -0.04 0.93 0.52 1nshA4 LEU 65 HD23 -0.13 -0.03 -0.19 -0.04 0.89 0.50 1nshA4 ASN 66 H -0.05 -0.03 -0.01 -0.55 8.53 7.89 1nshA4 ASN 66 HA -0.06 0.07 0.33 -0.75 4.76 4.34 1nshA4 ASN 66 HB2 -0.02 -0.09 0.11 -0.04 2.88 2.84 1nshA4 ASN 66 HB3 -0.03 0.05 0.09 -0.04 2.79 2.86 1nshA4 ASN 66 HD21 -0.01 0.03 -0.01 -0.04 7.03 6.99 1nshA4 ASN 66 HD22 -0.01 0.02 -0.06 -0.04 7.74 7.65 1nshA4 SER 67 H -0.02 0.16 0.06 -0.55 8.46 8.11 1nshA4 SER 67 HA -0.02 0.02 0.42 -0.75 4.49 4.17 1nshA4 SER 67 HB2 -0.03 0.17 -0.10 -0.04 3.95 3.94 1nshA4 SER 67 HB3 -0.01 -0.23 0.06 -0.04 3.93 3.70 1nshA4 ASP 68 H -0.01 0.18 0.12 -0.55 8.40 8.15 1nshA4 ASP 68 HA 0.00 0.06 0.37 -0.75 4.63 4.31 1nshA4 ASP 68 HB2 -0.00 -0.01 0.14 -0.04 2.71 2.80 1nshA4 ASP 68 HB3 0.00 0.01 0.02 -0.04 2.70 2.70 1nshA4 GLY 69 H 0.00 -0.07 -0.51 -0.55 8.43 7.31 1nshA4 GLY 69 HA2 0.01 0.09 0.46 -0.51 4.01 4.06 1nshA4 GLY 69 HA3 0.01 -0.05 0.32 -0.51 4.01 3.78 1nshA4 GLN 70 H 0.01 0.16 0.10 -0.55 8.47 8.19 1nshA4 GLN 70 HA 0.03 0.16 0.62 -0.75 4.36 4.42 1nshA4 GLN 70 HB2 0.04 -0.02 -0.12 -0.04 2.15 2.01 1nshA4 GLN 70 HB3 0.07 -0.27 0.07 -0.04 2.02 1.86 1nshA4 GLN 70 HG2 0.04 0.32 -0.14 -0.04 2.40 2.58 1nshA4 GLN 70 HG3 0.05 -0.03 -0.07 -0.04 2.39 2.31 1nshA4 GLN 70 HE21 0.08 -0.06 0.14 -0.04 6.97 7.08 1nshA4 GLN 70 HE22 0.07 -0.08 0.04 -0.04 7.69 7.68 1nshA4 LEU 71 H 0.08 0.15 -0.14 -0.55 8.37 7.91 1nshA4 LEU 71 HA -0.04 0.16 0.32 -0.75 4.35 4.04 1nshA4 LEU 71 HB2 0.21 -0.21 -0.06 -0.04 1.64 1.54 1nshA4 LEU 71 HB3 0.34 -0.19 0.18 -0.04 1.64 1.94 1nshA4 LEU 71 HG 0.15 -0.21 -0.19 -0.04 1.64 1.34 1nshA4 LEU 71 HD13 -0.08 0.04 -0.12 -0.04 0.93 0.73 1nshA4 LEU 71 HD23 0.00 0.03 -0.14 -0.04 0.89 0.74 1nshA4 ASP 72 H -0.30 0.12 0.10 -0.55 8.40 7.78 1nshA4 ASP 72 HA -0.11 0.22 0.39 -0.75 4.63 4.38 1nshA4 ASP 72 HB2 -0.16 0.46 0.42 -0.04 2.71 3.39 1nshA4 ASP 72 HB3 -0.42 -0.10 -0.18 -0.04 2.70 1.96 1nshA4 PHE 73 H 0.10 0.29 0.17 -0.55 8.34 8.35 1nshA4 PHE 73 HA -0.13 0.10 0.36 -0.75 4.62 4.19 1nshA4 PHE 73 HB2 -0.05 0.05 0.05 -0.04 3.15 3.16 1nshA4 PHE 73 HB3 -0.06 0.11 0.17 -0.04 3.06 3.24 1nshA4 PHE 73 HD2 -0.11 0.04 0.03 -0.04 7.28 7.19 1nshA4 PHE 73 HE2 -0.09 0.07 0.03 -0.04 7.38 7.35 1nshA4 PHE 73 HZ -0.08 0.08 0.02 -0.04 7.32 7.30 1nshA4 GLN 74 H -2.36 0.17 -0.04 -0.55 8.47 5.69 1nshA4 GLN 74 HA -0.51 0.10 0.54 -0.75 4.36 3.74 1nshA4 GLN 74 HB2 -0.84 0.04 0.06 -0.04 2.15 1.36 1nshA4 GLN 74 HB3 -0.92 0.06 0.01 -0.04 2.02 1.14 1nshA4 GLN 74 HG2 -0.24 0.08 -0.04 -0.04 2.40 2.16 1nshA4 GLN 74 HG3 -0.33 0.05 -0.19 -0.04 2.39 1.88 1nshA4 GLN 74 HE21 -0.07 0.01 -0.02 -0.04 6.97 6.84 1nshA4 GLN 74 HE22 -0.11 0.01 -0.01 -0.04 7.69 7.54 1nshA4 GLU 75 H -0.88 0.03 -0.41 -0.55 8.60 6.79 1nshA4 GLU 75 HA -0.40 0.17 0.24 -0.75 4.29 3.54 1nshA4 GLU 75 HB2 -0.66 -0.06 -0.07 -0.04 2.09 1.26 1nshA4 GLU 75 HB3 -0.48 -0.06 -0.13 -0.04 1.99 1.29 1nshA4 GLU 75 HG2 -0.23 -0.04 -0.12 -0.04 2.34 1.91 1nshA4 GLU 75 HG3 -0.29 0.08 -0.07 -0.04 2.34 2.03 1nshA4 PHE 76 H -1.45 0.42 -0.35 -0.55 8.34 6.40 1nshA4 PHE 76 HA -0.65 0.06 0.42 -0.75 4.62 3.71 1nshA4 PHE 76 HB2 -2.34 0.06 0.01 -0.04 3.15 0.84 1nshA4 PHE 76 HB3 -0.31 -0.01 0.03 -0.04 3.06 2.73 1nshA4 PHE 76 HD2 -0.64 -0.00 0.03 -0.04 7.28 6.63 1nshA4 PHE 76 HE2 -0.04 -0.15 -0.11 -0.04 7.38 7.03 1nshA4 PHE 76 HZ -0.01 -0.04 -0.49 -0.04 7.32 6.74 1nshA4 LEU 77 H -0.66 0.32 -0.05 -0.55 8.37 7.43 1nshA4 LEU 77 HA 0.09 -0.02 0.37 -0.75 4.35 4.04 1nshA4 LEU 77 HB2 -0.24 0.03 0.21 -0.04 1.64 1.59 1nshA4 LEU 77 HB3 -0.05 0.03 0.00 -0.04 1.64 1.58 1nshA4 LEU 77 HG 0.10 -0.03 0.01 -0.04 1.64 1.69 1nshA4 LEU 77 HD13 0.11 0.01 -0.02 -0.04 0.93 0.99 1nshA4 LEU 77 HD23 0.22 -0.01 0.02 -0.04 0.89 1.09 1nshA4 ASN 78 H -0.28 0.88 -0.41 -0.55 8.53 8.18 1nshA4 ASN 78 HA -0.09 0.01 0.47 -0.75 4.76 4.40 1nshA4 ASN 78 HB2 -0.16 -0.06 -0.02 -0.04 2.88 2.60 1nshA4 ASN 78 HB3 -0.25 0.10 -0.04 -0.04 2.79 2.55 1nshA4 ASN 78 HD21 -0.07 0.09 -0.12 -0.04 7.03 6.89 1nshA4 ASN 78 HD22 -0.08 -0.09 0.01 -0.04 7.74 7.54 1nshA4 LEU 79 H -0.15 0.31 -0.23 -0.55 8.37 7.75 1nshA4 LEU 79 HA 0.01 0.05 0.47 -0.75 4.35 4.13 1nshA4 LEU 79 HB2 -0.24 -0.02 0.32 -0.04 1.64 1.66 1nshA4 LEU 79 HB3 0.14 -0.06 0.01 -0.04 1.64 1.70 1nshA4 LEU 79 HG -0.42 -0.14 -0.24 -0.04 1.64 0.79 1nshA4 LEU 79 HD13 -0.15 -0.03 -0.10 -0.04 0.93 0.60 1nshA4 LEU 79 HD23 -0.14 -0.05 -0.15 -0.04 0.89 0.52 1nshA4 ILE 80 H 0.24 0.77 0.13 -0.55 8.25 8.84 1nshA4 ILE 80 HA 0.22 0.09 0.49 -0.75 4.18 4.23 1nshA4 ILE 80 HB 0.48 -0.01 0.05 -0.04 1.89 2.37 1nshA4 ILE 80 HG12 0.07 0.02 0.05 -0.04 1.49 1.59 1nshA4 ILE 80 HG13 0.06 0.00 -0.02 -0.04 1.21 1.21 1nshA4 ILE 80 HG23 0.32 0.02 -0.06 -0.04 0.93 1.17 1nshA4 ILE 80 HD13 -0.04 0.01 -0.22 -0.04 0.88 0.59 1nshA4 GLY 81 H 0.10 0.38 -0.14 -0.55 8.43 8.23 1nshA4 GLY 81 HA2 0.04 -0.06 0.38 -0.51 4.01 3.87 1nshA4 GLY 81 HA3 0.02 0.23 0.39 -0.51 4.01 4.14 1nshA4 GLY 82 H 0.02 0.44 -0.40 -0.55 8.43 7.94 1nshA4 GLY 82 HA2 -0.02 -0.02 0.32 -0.51 4.01 3.77 1nshA4 GLY 82 HA3 0.01 0.19 0.27 -0.51 4.01 3.98 1nshA4 LEU 83 H 0.10 0.33 -0.53 -0.55 8.37 7.72 1nshA4 LEU 83 HA 0.14 0.04 0.39 -0.75 4.35 4.17 1nshA4 LEU 83 HB2 0.19 0.05 0.12 -0.04 1.64 1.96 1nshA4 LEU 83 HB3 0.28 -0.03 0.04 -0.04 1.64 1.89 1nshA4 LEU 83 HG 0.17 0.17 0.37 -0.04 1.64 2.30 1nshA4 LEU 83 HD13 0.18 -0.04 -0.03 -0.04 0.93 0.99 1nshA4 LEU 83 HD23 0.14 -0.00 -0.02 -0.04 0.89 0.96 1nshA4 ALA 84 H 0.11 0.60 -0.02 -0.55 8.40 8.55 1nshA4 ALA 84 HA 0.36 -0.07 0.44 -0.75 4.34 4.30 1nshA4 ALA 84 HB3 0.05 0.02 0.09 -0.04 1.41 1.52 1nshA4 VAL 85 H 0.07 0.43 -0.52 -0.55 8.24 7.68 1nshA4 VAL 85 HA 0.09 0.03 0.67 -0.75 4.13 4.17 1nshA4 VAL 85 HB -0.13 0.02 -0.02 -0.04 2.12 1.95 1nshA4 VAL 85 HG13 -0.44 -0.04 0.01 -0.04 0.97 0.46 1nshA4 VAL 85 HG23 -0.08 0.02 0.02 -0.04 0.95 0.87 1nshA4 ALA 86 H 0.11 0.35 -0.24 -0.55 8.40 8.08 1nshA4 ALA 86 HA 0.09 0.07 0.90 -0.75 4.34 4.65 1nshA4 ALA 86 HB3 0.07 0.02 0.12 -0.04 1.41 1.57 1nshA4 CYS 87 H 0.14 0.09 -0.20 -0.55 8.50 7.98 1nshA4 CYS 87 HA -0.05 0.02 0.65 -0.75 4.58 4.45 1nshA4 CYS 87 HB2 0.09 0.03 -0.21 -0.04 2.97 2.84 1nshA4 CYS 87 HB3 0.07 -0.05 -0.06 -0.04 2.97 2.89 1nshA4 HIS 88 H 0.32 0.13 0.23 -0.55 8.41 8.55 1nshA4 HIS 88 HA 0.13 0.07 0.74 -0.75 4.63 4.81 1nshA4 HIS 88 HB2 0.43 -0.09 0.15 -0.04 3.26 3.71 1nshA4 HIS 88 HB3 0.17 0.19 0.19 -0.04 3.20 3.70 1nshA4 HIS 88 HD2 0.09 0.16 -0.06 -0.04 6.97 7.12 1nshA4 HIS 88 HE1 0.10 -0.01 0.03 -0.04 7.75 7.83 1nshA4 GLU 89 H -0.60 0.08 0.16 -0.55 8.60 7.70 1nshA4 GLU 89 HA -0.03 0.01 0.36 -0.75 4.29 3.87 1nshA4 GLU 89 HB2 -0.24 -0.03 0.19 -0.04 2.09 1.96 1nshA4 GLU 89 HB3 -0.09 0.00 0.14 -0.04 1.99 2.00 1nshA4 GLU 89 HG2 -0.02 0.01 -0.04 -0.04 2.34 2.24 1nshA4 GLU 89 HG3 -0.03 0.04 0.01 -0.04 2.34 2.31 1nshA4 SER 90 H 0.09 0.09 0.14 -0.55 8.46 8.23 1nshA4 SER 90 HA 0.14 0.03 0.42 -0.75 4.49 4.33 1nshA4 SER 90 HB2 0.19 0.17 -0.24 -0.04 3.95 4.03 1nshA4 SER 90 HB3 0.23 -0.05 -0.02 -0.04 3.93 4.06 1nshA4 PHE 91 H 0.27 0.21 0.28 -0.55 8.34 8.54 1nshA4 PHE 91 HA 0.02 0.21 0.95 -0.75 4.62 5.04 1nshA4 PHE 91 HB2 0.04 0.09 0.26 -0.04 3.15 3.50 1nshA4 PHE 91 HB3 0.03 -0.07 0.05 -0.04 3.06 3.03 1nshA4 PHE 91 HD2 0.03 -0.03 -0.24 -0.04 7.28 7.00 1nshA4 PHE 91 HE2 0.02 -0.00 -0.03 -0.04 7.38 7.33 1nshA4 PHE 91 HZ 0.02 -0.02 -0.02 -0.04 7.32 7.26 1nshA4 VAL 92 H 0.16 0.08 0.15 -0.55 8.24 8.08 1nshA4 VAL 92 HA 0.07 -0.03 0.39 -0.75 4.13 3.81 1nshA4 VAL 92 HB 0.03 -0.02 -0.12 -0.04 2.12 1.96 1nshA4 VAL 92 HG13 0.01 0.01 -0.10 -0.04 0.97 0.84 1nshA4 VAL 92 HG23 0.07 0.14 -0.37 -0.04 0.95 0.74 1nshA4 LYS 93 H 0.02 0.08 0.20 -0.55 8.42 8.17 1nshA4 LYS 93 HA -0.01 -0.01 0.34 -0.75 4.32 3.89 1nshA4 LYS 93 HB2 -0.01 0.17 -0.34 -0.04 1.87 1.65 1nshA4 LYS 93 HB3 -0.02 0.01 0.26 -0.04 1.79 2.00 1nshA4 LYS 93 HG2 -0.01 -0.06 -0.02 -0.04 1.46 1.33 1nshA4 LYS 93 HG3 -0.02 0.01 -0.05 -0.04 1.46 1.37 1nshA4 LYS 93 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.64 1nshA4 LYS 93 HD3 -0.02 0.03 0.05 -0.04 1.68 1.70 1nshA4 LYS 93 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 1nshA4 LYS 93 HE3 -0.01 -0.04 0.05 -0.04 2.99 2.95 1nshA4 ALA 94 H -0.01 -0.10 0.03 -0.55 8.40 7.76 1nshA4 ALA 94 HA -0.06 0.04 0.45 -0.75 4.34 4.02 1nshA4 ALA 94 HB3 -0.12 0.03 -0.16 -0.04 1.41 1.12 1nshA4 ALA 95 H -0.03 0.42 0.20 -0.55 8.40 8.44 1nshA4 ALA 95 HA -0.09 0.12 0.61 -0.75 4.34 4.23 1nshA4 ALA 95 HB3 0.20 0.02 0.08 -0.04 1.41 1.66 1nshA4 PRO 96 HA 0.04 0.09 0.35 -0.51 4.44 4.40 1nshA4 PRO 96 HB2 0.02 0.03 0.03 -0.04 2.28 2.32 1nshA4 PRO 96 HB3 0.03 0.03 0.06 -0.04 2.02 2.10 1nshA4 PRO 96 HG2 0.03 -0.06 0.12 -0.04 2.03 2.08 1nshA4 PRO 96 HG3 0.05 0.09 0.09 -0.04 2.03 2.22 1nshA4 PRO 96 HD2 0.02 -0.22 0.19 -0.04 3.68 3.64 1nshA4 PRO 96 HD3 0.08 0.17 0.17 -0.04 3.65 4.03 1nshA4 PRO 97 HA 0.00 0.03 0.33 -0.51 4.44 4.29 1nshA4 PRO 97 HB2 -0.03 0.05 -0.12 -0.04 2.28 2.14 1nshA4 PRO 97 HB3 -0.02 -0.01 -0.01 -0.04 2.02 1.93 1nshA4 PRO 97 HG2 -0.03 0.27 -0.23 -0.04 2.03 2.00 1nshA4 PRO 97 HG3 -0.02 0.02 -0.23 -0.04 2.03 1.76 1nshA4 PRO 97 HD2 -0.01 -0.07 -0.68 -0.04 3.68 2.88 1nshA4 PRO 97 HD3 -0.00 0.04 -0.02 -0.04 3.65 3.62 1nshA4 GLN 98 H -0.01 0.22 -0.65 -0.55 8.47 7.48 1nshA4 GLN 98 HA -0.01 -0.08 0.49 -0.75 4.36 4.00 1nshA4 GLN 98 HB2 -0.04 0.31 0.30 -0.04 2.15 2.67 1nshA4 GLN 98 HB3 -0.01 -0.03 0.11 -0.04 2.02 2.05 1nshA4 GLN 98 HG2 -0.02 -0.09 0.02 -0.04 2.40 2.27 1nshA4 GLN 98 HG3 -0.05 0.04 0.04 -0.04 2.39 2.37 1nshA4 GLN 98 HE21 -0.06 0.00 -0.01 -0.04 6.97 6.86 1nshA4 GLN 98 HE22 -0.05 -0.04 -0.02 -0.04 7.69 7.54 1nshA4 LYS 99 H 0.02 0.06 0.12 -0.55 8.42 8.07 1nshA4 LYS 99 HA 0.02 0.08 0.43 -0.75 4.32 4.10 1nshA4 LYS 99 HB2 0.03 -0.06 0.00 -0.04 1.87 1.80 1nshA4 LYS 99 HB3 0.03 0.31 0.03 -0.04 1.79 2.12 1nshA4 LYS 99 HG2 0.04 0.11 -0.23 -0.04 1.46 1.34 1nshA4 LYS 99 HG3 0.06 -0.21 -0.02 -0.04 1.46 1.25 1nshA4 LYS 99 HD2 0.03 0.30 -0.16 -0.04 1.69 1.82 1nshA4 LYS 99 HD3 0.04 -0.05 -0.07 -0.04 1.68 1.56 1nshA4 LYS 99 HE2 0.04 -0.03 -0.03 -0.04 2.99 2.93 1nshA4 LYS 99 HE3 0.04 -0.10 -0.04 -0.04 2.99 2.86 1nshA4 ARG 100 H 0.06 0.13 0.12 -0.55 8.46 8.21 1nshA4 ARG 100 HA 0.06 0.10 0.47 -0.75 4.34 4.21 1nshA4 ARG 100 HB2 0.04 0.25 -0.13 -0.04 1.90 2.02 1nshA4 ARG 100 HB3 0.07 -0.09 -0.03 -0.04 1.80 1.71 1nshA4 ARG 100 HG2 0.08 -0.01 -0.08 -0.04 1.67 1.62 1nshA4 ARG 100 HG3 0.03 0.03 0.10 -0.04 1.67 1.79 1nshA4 ARG 100 HD2 0.00 -0.03 -0.05 -0.04 3.22 3.11 1nshA4 ARG 100 HD3 -0.02 -0.02 -0.05 -0.04 3.22 3.09 1nshA4 PHE 101 H 0.17 0.12 0.07 -0.55 8.34 8.15 1nshA4 PHE 101 HA -0.00 0.27 0.80 -0.75 4.62 4.93 1nshA4 PHE 101 HB2 -0.00 -0.02 -0.03 -0.04 3.15 3.06 1nshA4 PHE 101 HB3 -0.00 0.03 0.08 -0.04 3.06 3.12 1nshA4 PHE 101 HD2 -0.00 0.05 0.02 -0.04 7.28 7.31 1nshA4 PHE 101 HE2 -0.00 -0.00 0.01 -0.04 7.38 7.35 1nshA4 PHE 101 HZ -0.00 -0.01 0.01 -0.04 7.32 7.27